Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-49052.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= 49054. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 17-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=tetrahydrofuran) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=20,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=20,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7206 -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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 2 forward-backward iterations Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55662378 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30319 -24.91835 -24.90759 -19.32246 -14.58137 Alpha occ. eigenvalues -- -14.51927 -14.48927 -14.48560 -14.48114 -10.41184 Alpha occ. eigenvalues -- -10.40802 -10.39627 -10.38555 -10.38394 -10.36550 Alpha occ. eigenvalues -- -10.36469 -10.35908 -10.35752 -10.35620 -10.35022 Alpha occ. eigenvalues -- -10.34285 -10.33976 -10.33621 -10.33504 -10.33264 Alpha occ. eigenvalues -- -10.32947 -10.32888 -10.32857 -10.32401 -10.32267 Alpha occ. eigenvalues -- -10.29969 -8.09068 -6.02737 -6.02396 -6.02136 Alpha occ. eigenvalues -- -1.27590 -1.27071 -1.12799 -1.07370 -1.00883 Alpha occ. eigenvalues -- -0.94698 -0.94145 -0.90927 -0.90705 -0.88329 Alpha occ. eigenvalues -- -0.85428 -0.83519 -0.82524 -0.79896 -0.79197 Alpha occ. eigenvalues -- -0.79119 -0.77163 -0.75394 -0.69807 -0.68071 Alpha occ. eigenvalues -- -0.66390 -0.66275 -0.66132 -0.64979 -0.63048 Alpha occ. eigenvalues -- -0.62346 -0.61104 -0.59048 -0.58153 -0.57026 Alpha occ. eigenvalues -- -0.56406 -0.55938 -0.54376 -0.53906 -0.52045 Alpha occ. eigenvalues -- -0.51767 -0.50825 -0.49971 -0.49481 -0.49275 Alpha occ. eigenvalues -- -0.48507 -0.47863 -0.47098 -0.46793 -0.46195 Alpha occ. eigenvalues -- -0.45595 -0.45511 -0.45292 -0.45023 -0.44259 Alpha occ. eigenvalues -- -0.43309 -0.42283 -0.42055 -0.41229 -0.40981 Alpha occ. eigenvalues -- -0.39566 -0.39328 -0.38840 -0.38470 -0.38232 Alpha occ. eigenvalues -- -0.38021 -0.37784 -0.37520 -0.37048 -0.36604 Alpha occ. eigenvalues -- -0.35202 -0.34643 -0.32177 -0.31401 -0.31173 Alpha occ. eigenvalues -- -0.30919 -0.29892 -0.29350 -0.28955 -0.28580 Alpha occ. eigenvalues -- -0.27872 -0.26539 -0.24315 Alpha virt. eigenvalues -- -0.05798 -0.02364 -0.01027 -0.00722 0.00062 Alpha virt. eigenvalues -- 0.00606 0.01917 0.04375 0.04596 0.05333 Alpha virt. eigenvalues -- 0.08945 0.09467 0.10648 0.11510 0.11710 Alpha virt. eigenvalues -- 0.13028 0.13303 0.13770 0.14507 0.15315 Alpha virt. eigenvalues -- 0.15467 0.15832 0.16011 0.16410 0.17300 Alpha virt. eigenvalues -- 0.17895 0.18002 0.18292 0.19203 0.19274 Alpha virt. eigenvalues -- 0.19671 0.20240 0.21159 0.21674 0.21965 Alpha virt. eigenvalues -- 0.22421 0.22880 0.23051 0.24436 0.25423 Alpha virt. eigenvalues -- 0.26075 0.26303 0.26768 0.27972 0.28398 Alpha virt. eigenvalues -- 0.29873 0.30782 0.31144 0.31449 0.33179 Alpha virt. eigenvalues -- 0.33774 0.34331 0.35110 0.36174 0.37658 Alpha virt. eigenvalues -- 0.38617 0.38943 0.39584 0.41044 0.41318 Alpha virt. eigenvalues -- 0.44331 0.44619 0.44814 0.46121 0.48920 Alpha virt. eigenvalues -- 0.49488 0.50589 0.50791 0.51427 0.52404 Alpha virt. eigenvalues -- 0.52572 0.52589 0.53183 0.53775 0.54580 Alpha virt. eigenvalues -- 0.54752 0.55387 0.55569 0.55897 0.56794 Alpha virt. eigenvalues -- 0.57056 0.57875 0.58264 0.58782 0.59006 Alpha virt. eigenvalues -- 0.59109 0.59615 0.60027 0.60377 0.60960 Alpha virt. eigenvalues -- 0.61675 0.61856 0.62608 0.62893 0.63788 Alpha virt. eigenvalues -- 0.64261 0.65304 0.65960 0.66241 0.66708 Alpha virt. eigenvalues -- 0.66848 0.67153 0.67197 0.67687 0.68635 Alpha virt. eigenvalues -- 0.69323 0.70713 0.71758 0.72256 0.73454 Alpha virt. eigenvalues -- 0.73618 0.74068 0.75101 0.76079 0.76390 Alpha virt. eigenvalues -- 0.77257 0.77859 0.78800 0.79216 0.79455 Alpha virt. eigenvalues -- 0.79772 0.79977 0.80532 0.81395 0.81611 Alpha virt. eigenvalues -- 0.82551 0.82978 0.83247 0.83874 0.83973 Alpha virt. eigenvalues -- 0.84497 0.84824 0.85296 0.86276 0.86937 Alpha virt. eigenvalues -- 0.87440 0.87754 0.88487 0.88755 0.89119 Alpha virt. eigenvalues -- 0.89404 0.90112 0.91046 0.91096 0.91639 Alpha virt. eigenvalues -- 0.92777 0.94201 0.94385 0.95582 0.96208 Alpha virt. eigenvalues -- 0.96412 0.97117 0.98275 0.98970 0.99747 Alpha virt. eigenvalues -- 1.00639 1.00770 1.01828 1.02354 1.02843 Alpha virt. eigenvalues -- 1.04529 1.05070 1.05881 1.07833 1.09456 Alpha virt. eigenvalues -- 1.10834 1.12200 1.13015 1.13953 1.14994 Alpha virt. eigenvalues -- 1.16077 1.16236 1.17614 1.17972 1.18653 Alpha virt. eigenvalues -- 1.19440 1.20466 1.21839 1.22503 1.23046 Alpha virt. eigenvalues -- 1.23824 1.24102 1.25310 1.25914 1.27064 Alpha virt. eigenvalues -- 1.28182 1.29646 1.30457 1.31381 1.31812 Alpha virt. eigenvalues -- 1.32437 1.33391 1.35055 1.35920 1.36429 Alpha virt. eigenvalues -- 1.37180 1.37489 1.37588 1.38127 1.38793 Alpha virt. eigenvalues -- 1.39151 1.39345 1.39760 1.40263 1.41709 Alpha virt. eigenvalues -- 1.43734 1.44027 1.44288 1.45411 1.46021 Alpha virt. eigenvalues -- 1.46910 1.48449 1.48978 1.50080 1.50467 Alpha virt. eigenvalues -- 1.51975 1.52458 1.53160 1.54310 1.54903 Alpha virt. eigenvalues -- 1.57571 1.59592 1.62003 1.62622 1.63138 Alpha virt. eigenvalues -- 1.64770 1.65852 1.67783 1.69148 1.70535 Alpha virt. eigenvalues -- 1.72670 1.73583 1.75073 1.75376 1.75511 Alpha virt. eigenvalues -- 1.76798 1.77108 1.77439 1.79055 1.79853 Alpha virt. eigenvalues -- 1.80516 1.80821 1.81591 1.81801 1.82593 Alpha virt. eigenvalues -- 1.83132 1.83414 1.85033 1.85991 1.86373 Alpha virt. eigenvalues -- 1.87670 1.88855 1.89425 1.90270 1.91748 Alpha virt. eigenvalues -- 1.91931 1.92928 1.93129 1.93371 1.93677 Alpha virt. eigenvalues -- 1.93818 1.94427 1.95819 1.96142 1.96750 Alpha virt. eigenvalues -- 1.97149 1.97965 1.98533 1.99301 2.00094 Alpha virt. eigenvalues -- 2.00826 2.01661 2.02325 2.04418 2.05381 Alpha virt. eigenvalues -- 2.05875 2.06148 2.06743 2.06947 2.08204 Alpha virt. eigenvalues -- 2.09451 2.10122 2.10549 2.11070 2.11990 Alpha virt. eigenvalues -- 2.12806 2.13120 2.15512 2.15553 2.16476 Alpha virt. eigenvalues -- 2.18796 2.19326 2.21257 2.22278 2.22827 Alpha virt. eigenvalues -- 2.23992 2.24721 2.24922 2.25729 2.26167 Alpha virt. eigenvalues -- 2.27022 2.27630 2.28048 2.28826 2.29080 Alpha virt. eigenvalues -- 2.29810 2.31180 2.31314 2.33176 2.33685 Alpha virt. eigenvalues -- 2.35401 2.35594 2.35790 2.37344 2.37891 Alpha virt. eigenvalues -- 2.39151 2.40057 2.40340 2.41045 2.41685 Alpha virt. eigenvalues -- 2.42180 2.44311 2.45127 2.45536 2.46626 Alpha virt. eigenvalues -- 2.47568 2.48746 2.49178 2.49738 2.50523 Alpha virt. eigenvalues -- 2.50954 2.52579 2.53536 2.53705 2.55434 Alpha virt. eigenvalues -- 2.56652 2.57217 2.57876 2.58105 2.58429 Alpha virt. eigenvalues -- 2.59034 2.59487 2.59891 2.61090 2.61746 Alpha virt. eigenvalues -- 2.62210 2.64067 2.64343 2.65403 2.66106 Alpha virt. eigenvalues -- 2.67160 2.68603 2.69050 2.69249 2.69642 Alpha virt. eigenvalues -- 2.72348 2.73047 2.74485 2.75654 2.76204 Alpha virt. eigenvalues -- 2.76745 2.78038 2.79270 2.79915 2.82239 Alpha virt. eigenvalues -- 2.83177 2.83481 2.84365 2.86430 2.88972 Alpha virt. eigenvalues -- 2.89615 2.91301 2.91774 2.93092 2.95042 Alpha virt. eigenvalues -- 2.97629 2.98308 3.01745 3.04747 3.05366 Alpha virt. eigenvalues -- 3.05960 3.06762 3.08970 3.10140 3.12465 Alpha virt. eigenvalues -- 3.13812 3.17866 3.19164 3.19223 3.19738 Alpha virt. eigenvalues -- 3.24246 3.25749 3.26480 3.30596 3.32051 Alpha virt. eigenvalues -- 3.35516 3.36110 3.38542 3.39957 3.45858 Alpha virt. eigenvalues -- 3.46448 3.47106 3.47752 3.49993 3.51963 Alpha virt. eigenvalues -- 3.53306 3.55903 3.57142 3.77826 3.81308 Alpha virt. eigenvalues -- 3.83374 3.95347 4.02440 4.05379 4.07652 Alpha virt. eigenvalues -- 4.08637 4.09523 4.13406 4.14248 4.15200 Alpha virt. eigenvalues -- 4.17231 4.18409 4.23127 4.27809 4.31917 Alpha virt. eigenvalues -- 4.35488 4.36619 4.41063 4.41374 4.42812 Alpha virt. eigenvalues -- 4.43676 4.48065 4.51721 4.60087 4.62784 Alpha virt. eigenvalues -- 4.63578 4.76041 4.85507 4.89945 5.33216 Alpha virt. eigenvalues -- 5.76317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.348829 -0.000088 -0.000000 -0.000002 0.000070 -0.086429 2 F -0.000088 9.118619 -0.000001 0.000017 -0.002073 -0.000000 3 F -0.000000 -0.000001 9.087900 0.000000 -0.000000 -0.000000 4 O -0.000002 0.000017 0.000000 8.217714 -0.005195 0.003428 5 N 0.000070 -0.002073 -0.000000 -0.005195 6.751056 0.000020 6 N -0.086429 -0.000000 -0.000000 0.003428 0.000020 6.888081 7 N -0.000003 -0.000007 -0.000000 -0.013531 0.263270 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075825 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003328 -0.000033 0.000000 0.221536 -0.040454 -0.003672 11 C -0.062843 -0.004986 -0.000000 -0.063180 0.003860 -0.064601 12 C 0.002916 -0.000410 0.000000 -0.045507 0.241207 -0.004355 13 C -0.000254 -0.059432 0.000025 -0.056876 -0.012205 0.000052 14 C 0.003538 0.000078 -0.000000 -0.003945 -0.000093 -0.007513 15 C 0.298009 -0.000043 0.000000 -0.004479 0.000486 0.447446 16 C -0.000065 0.266166 0.003428 0.003453 -0.000301 -0.000002 17 C 0.000004 0.003068 0.003282 -0.008533 0.000477 0.000003 18 C -0.082384 -0.000000 -0.000000 0.000355 -0.000006 0.429665 19 C -0.000001 -0.038952 -0.038230 -0.000052 -0.000004 0.000000 20 C -0.000000 -0.000024 -0.041748 0.000993 0.000016 0.000000 21 C -0.000004 0.001113 0.000000 -0.000219 0.382538 -0.000000 22 C 0.318000 0.000000 0.000000 -0.000013 -0.000001 -0.112156 23 C -0.000000 0.002579 0.288024 -0.000017 0.000014 0.000000 24 C 0.003640 -0.000000 -0.000000 0.000024 -0.000000 -0.068171 25 C 0.000000 -0.000003 0.000000 0.000201 -0.106884 -0.000000 26 C 0.000244 0.000000 0.000000 0.000000 0.000000 0.005078 27 C 0.000155 -0.000000 0.000000 -0.000122 0.000000 -0.009606 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 -0.001212 0.010414 0.000000 0.003348 0.000016 0.004013 33 H -0.001836 0.000218 0.000000 -0.000605 -0.035555 0.002426 34 H 0.002812 0.009781 0.000000 0.003849 -0.031011 0.000244 35 H 0.000290 -0.000001 -0.000000 0.007945 -0.000002 0.008743 36 H -0.000178 0.000003 0.000000 -0.000616 -0.000001 0.000308 37 H 0.000942 0.000000 0.000000 0.000257 0.000001 -0.000311 38 H 0.000012 0.000002 0.000000 0.288498 -0.007043 -0.000001 39 H 0.000000 -0.000021 -0.000022 0.020555 0.000045 -0.000000 40 H 0.000000 -0.000737 -0.001772 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001100 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002741 -0.000000 0.000000 -0.043914 0.000000 43 H -0.029894 0.000000 -0.000000 -0.000000 0.000000 0.004393 44 H 0.000000 -0.000000 0.000000 0.000004 0.005323 0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000138 -0.000000 -0.000000 0.000526 -0.000000 0.018004 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 -0.003328 -0.062843 0.002916 2 F -0.000007 0.000040 0.000000 -0.000033 -0.004986 -0.000410 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013531 -0.000010 -0.000000 0.221536 -0.063180 -0.045507 5 N 0.263270 -0.075825 0.000000 -0.040454 0.003860 0.241207 6 N 0.000002 0.000000 -0.000000 -0.003672 -0.064601 -0.004355 7 N 6.829766 -0.063421 -0.000000 0.000427 0.000095 -0.058865 8 N -0.063421 6.744883 0.000000 -0.000146 0.000000 0.005881 9 N -0.000000 0.000000 6.708912 -0.000000 0.000000 0.000000 10 C 0.000427 -0.000146 -0.000000 4.970438 0.350065 0.335744 11 C 0.000095 0.000000 0.000000 0.350065 5.105369 -0.052309 12 C -0.058865 0.005881 0.000000 0.335744 -0.052309 5.024397 13 C -0.001370 -0.000803 -0.000000 0.281353 -0.065900 -0.068289 14 C -0.000002 0.000000 -0.000000 -0.043480 0.364129 0.005574 15 C -0.000022 0.000000 0.000000 -0.040475 0.324636 -0.008613 16 C 0.000081 -0.000359 0.000000 -0.047972 0.000252 -0.006828 17 C 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000254 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000028 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000122 -0.000000 -0.000000 0.000000 0.000000 43 H 0.491161 -0.000000 0.002280 -0.000011 -0.000001 0.000000 44 H -0.000000 0.524738 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002280 -0.000000 0.566545 -0.000140 -0.004884 0.000016 46 H -0.000011 -0.000000 -0.000140 0.548393 0.000015 -0.004830 47 H -0.000001 0.000000 -0.004884 0.000015 0.549066 -0.000143 48 H 0.000000 0.000000 0.000016 -0.004830 -0.000143 0.550469 Mulliken charges: 1 1 S 0.288933 2 F -0.308028 3 F -0.299787 4 O -0.569803 5 N -0.287830 6 N -0.455835 7 N -0.319242 8 N -0.502552 9 N -0.513186 10 C 0.205982 11 C -0.115810 12 C -0.076303 13 C 0.013209 14 C -0.326603 15 C 0.038172 16 C 0.321312 17 C -0.129276 18 C 0.248248 19 C -0.201127 20 C -0.157129 21 C 0.290253 22 C -0.358173 23 C 0.351822 24 C 0.059751 25 C 0.225696 26 C -0.131145 27 C -0.123202 28 C -0.093670 29 C -0.087078 30 C 0.046312 31 C 0.255863 32 H 0.137816 33 H 0.177113 34 H 0.159929 35 H 0.145358 36 H 0.124293 37 H 0.127525 38 H 0.338205 39 H 0.141097 40 H 0.153530 41 H 0.140410 42 H 0.171691 43 H 0.177240 44 H 0.150523 45 H 0.131286 46 H 0.143756 47 H 0.145626 48 H 0.144829 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288933 2 F -0.308028 3 F -0.299787 4 O -0.231599 5 N -0.287830 6 N -0.455835 7 N -0.319242 8 N -0.502552 9 N -0.513186 10 C 0.205982 11 C 0.022007 12 C 0.260739 13 C 0.013209 14 C 0.070572 15 C 0.038172 16 C 0.321312 17 C 0.011821 18 C 0.248248 19 C -0.047596 20 C -0.016720 21 C 0.461944 22 C -0.180933 23 C 0.351822 24 C 0.059751 25 C 0.376219 26 C 0.000141 27 C 0.020554 28 C 0.051956 29 C 0.057751 30 C 0.046312 31 C 0.255863 Electronic spatial extent (au): = 17096.8110 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7647 Y= -3.3179 Z= 4.9494 Tot= 7.6293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.3016 YY= -188.6527 ZZ= -165.6674 XY= -3.8274 XZ= 26.5333 YZ= -5.4911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.0944 YY= 12.5545 ZZ= 35.5399 XY= -3.8274 XZ= 26.5333 YZ= -5.4911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -573.4744 YYY= 14.8351 ZZZ= -40.2463 XYY= 8.7148 XXY= -139.4839 XXZ= 215.3942 XZZ= -27.4935 YZZ= 11.1256 YYZ= -35.9315 XYZ= 25.5020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24950.3310 YYYY= -2696.0839 ZZZZ= -1967.7736 XXXY= -543.7354 XXXZ= 1655.7512 YYYX= 399.2489 YYYZ= 44.1088 ZZZX= 70.8174 ZZZY= 132.4253 XXYY= -3774.7682 XXZZ= -3363.7108 YYZZ= -787.2162 XXYZ= 84.9581 YYXZ= 70.8573 ZZXY= -3.0014 N-N= 3.121086093688D+03 E-N=-1.044581680665D+04 KE= 1.783989258951D+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 0.000961114 0.000429211 -0.001132483 2 9 -0.000272396 0.000040256 -0.001309320 3 9 -0.002105845 -0.000201423 -0.000566597 4 8 0.001077965 0.001170858 -0.001383640 5 7 -0.001774504 0.000764945 0.000733673 6 7 0.000746657 0.000396357 -0.001591426 7 7 -0.000890011 0.001078017 0.000421958 8 7 -0.000455669 0.001058496 -0.000898268 9 7 0.001120245 0.000373733 -0.000545141 10 6 -0.001045041 -0.000742364 0.001635370 11 6 -0.000447085 -0.000045238 0.000491993 12 6 0.000362751 -0.001095072 0.000688211 13 6 0.000238232 0.000127171 -0.000429785 14 6 -0.000201984 -0.000028632 0.000358263 15 6 -0.001499621 -0.000609666 0.001988483 16 6 0.000307306 -0.000268780 0.001591359 17 6 0.000503412 0.000024773 0.000175959 18 6 0.000174859 -0.000066768 0.000567880 19 6 -0.000716394 0.000015612 -0.000003994 20 6 -0.000867107 0.000062467 -0.000724789 21 6 0.001876829 -0.003606449 0.002082153 22 6 -0.000058273 -0.000179952 0.000121530 23 6 0.003100660 0.000241186 0.000921483 24 6 -0.000585256 -0.000055750 0.000194259 25 6 0.000907012 0.001259595 -0.002507275 26 6 0.000455519 -0.000350639 0.001093553 27 6 0.000360962 0.000109703 -0.000201706 28 6 0.001102184 -0.000030234 0.000682031 29 6 -0.000199807 0.000516761 -0.001860741 30 6 -0.000274082 -0.000102578 0.000175326 31 6 -0.001923984 -0.000588316 0.000770729 32 1 0.000382102 -0.000017089 -0.000438566 33 1 -0.000294958 0.000303269 0.000373086 34 1 0.000207814 0.000287395 -0.000204964 35 1 -0.000101192 -0.000386474 -0.000333560 36 1 0.000115571 -0.000049426 -0.000054953 37 1 -0.000116481 0.000105141 0.000018655 38 1 -0.000455707 -0.000229863 -0.000417869 39 1 -0.000508348 0.000080846 -0.000308936 40 1 0.000079658 -0.000061091 0.000220398 41 1 0.000278813 0.000029144 -0.000188159 42 1 0.000256827 -0.000024194 0.000058829 43 1 -0.000000254 -0.000092759 0.000260926 44 1 0.000063399 0.000093335 -0.000240089 45 1 0.000163270 0.000221221 -0.000294484 46 1 0.000666377 0.000269909 -0.000362132 47 1 -0.000338643 -0.000173139 0.000384478 48 1 -0.000376897 -0.000053508 -0.000011706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606449 RMS 0.000840026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003107189 RMS 0.000524214 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=-3.45054956D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05280642 RMS(Int)= 0.00049620 Iteration 2 RMS(Cart)= 0.00099982 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00079 0.00000 -0.00251 -0.00251 3.29744 R2 3.23699 -0.00081 0.00000 -0.00272 -0.00272 3.23427 R3 2.55983 -0.00133 0.00000 -0.00246 -0.00246 2.55736 R4 2.52595 0.00219 0.00000 0.00377 0.00377 2.52972 R5 2.65192 0.00206 0.00000 0.00457 0.00457 2.65649 R6 1.83585 -0.00009 0.00000 -0.00017 -0.00017 1.83567 R7 2.55009 0.00140 0.00000 0.00223 0.00223 2.55232 R8 2.72653 0.00058 0.00000 0.00149 0.00149 2.72802 R9 2.53490 -0.00191 0.00000 -0.00348 -0.00348 2.53142 R10 2.44255 0.00204 0.00000 0.00312 0.00312 2.44567 R11 2.59730 0.00122 0.00000 0.00259 0.00259 2.59989 R12 2.49609 -0.00070 0.00000 -0.00116 -0.00116 2.49493 R13 2.48978 0.00311 0.00000 0.00515 0.00515 2.49493 R14 2.55286 0.00124 0.00000 0.00253 0.00253 2.55539 R15 2.18990 0.00130 0.00000 0.00101 0.00101 2.19091 R16 2.93745 0.00048 0.00000 0.00177 0.00177 2.93922 R17 2.91571 0.00048 0.00000 0.00168 0.00168 2.91739 R18 2.88466 0.00009 0.00000 0.00031 0.00031 2.88497 R19 2.88369 0.00021 0.00000 0.00070 0.00070 2.88438 R20 2.83352 0.00055 0.00000 0.00171 0.00171 2.83523 R21 2.06324 -0.00053 0.00000 -0.00153 -0.00153 2.06171 R22 2.05768 -0.00020 0.00000 -0.00056 -0.00056 2.05712 R23 2.05153 -0.00035 0.00000 -0.00099 -0.00099 2.05054 R24 2.62500 0.00031 0.00000 0.00065 0.00065 2.62566 R25 2.63080 0.00051 0.00000 0.00111 0.00111 2.63191 R26 2.05390 0.00001 0.00000 0.00002 0.00002 2.05393 R27 2.05768 -0.00008 0.00000 -0.00022 -0.00022 2.05746 R28 2.05721 -0.00013 0.00000 -0.00036 -0.00036 2.05685 R29 2.60775 0.00011 0.00000 0.00022 0.00022 2.60797 R30 2.62186 0.00018 0.00000 0.00040 0.00040 2.62226 R31 2.04061 -0.00011 0.00000 -0.00031 -0.00031 2.04030 R32 2.58572 -0.00006 0.00000 -0.00023 -0.00023 2.58548 R33 2.77109 0.00017 0.00000 0.00048 0.00048 2.77157 R34 2.61458 0.00006 0.00000 0.00009 0.00009 2.61468 R35 2.03858 0.00012 0.00000 0.00033 0.00033 2.03891 R36 2.61246 0.00009 0.00000 0.00018 0.00018 2.61264 R37 2.04013 0.00009 0.00000 0.00026 0.00026 2.04039 R38 2.03573 -0.00003 0.00000 -0.00008 -0.00008 2.03565 R39 2.03359 0.00020 0.00000 0.00056 0.00056 2.03414 R40 2.64105 0.00089 0.00000 0.00192 0.00192 2.64297 R41 2.64160 0.00118 0.00000 0.00254 0.00254 2.64414 R42 2.03487 0.00023 0.00000 0.00063 0.00063 2.03550 R43 2.61026 -0.00022 0.00000 -0.00044 -0.00044 2.60982 R44 2.04346 -0.00035 0.00000 -0.00098 -0.00098 2.04248 R45 2.61182 -0.00040 0.00000 -0.00083 -0.00083 2.61098 R46 2.04122 -0.00037 0.00000 -0.00103 -0.00103 2.04018 R47 2.64201 0.00090 0.00000 0.00197 0.00197 2.64398 R48 2.04176 -0.00008 0.00000 -0.00021 -0.00021 2.04155 R49 2.64013 0.00060 0.00000 0.00131 0.00131 2.64144 R50 2.04197 -0.00002 0.00000 -0.00005 -0.00005 2.04192 R51 2.69836 -0.00085 0.00000 -0.00206 -0.00206 2.69630 A1 1.55705 0.00088 0.00000 0.00261 0.00261 1.55966 A2 1.86585 0.00011 0.00000 0.00067 0.00067 1.86652 A3 2.09040 0.00022 0.00000 0.00141 0.00141 2.09180 A4 1.91108 0.00046 0.00000 0.00140 0.00139 1.91247 A5 2.27190 -0.00066 0.00000 -0.00211 -0.00211 2.26979 A6 1.95667 -0.00065 0.00000 -0.00145 -0.00145 1.95522 A7 1.78755 0.00132 0.00000 0.00447 0.00448 1.79203 A8 1.78933 0.00098 0.00000 0.00570 0.00569 1.79502 A9 1.87296 0.00047 0.00000 0.00466 0.00466 1.87762 A10 1.89613 0.00010 0.00000 0.00175 0.00175 1.89788 A11 1.92852 -0.00040 0.00000 -0.00348 -0.00347 1.92505 A12 1.91860 -0.00033 0.00000 -0.00127 -0.00128 1.91732 A13 1.90877 -0.00007 0.00000 -0.00142 -0.00141 1.90736 A14 1.93774 0.00024 0.00000 -0.00009 -0.00009 1.93765 A15 1.93643 0.00022 0.00000 0.00323 0.00321 1.93963 A16 1.94420 0.00014 0.00000 0.00400 0.00398 1.94818 A17 1.85362 -0.00006 0.00000 -0.00188 -0.00187 1.85175 A18 1.92088 0.00005 0.00000 0.00265 0.00262 1.92350 A19 1.92053 -0.00033 0.00000 -0.00649 -0.00649 1.91404 A20 1.88643 -0.00004 0.00000 -0.00200 -0.00199 1.88444 A21 1.93059 -0.00007 0.00000 -0.00008 -0.00008 1.93051 A22 1.90440 -0.00031 0.00000 -0.00297 -0.00297 1.90143 A23 1.88404 0.00002 0.00000 -0.00056 -0.00056 1.88348 A24 1.88240 0.00047 0.00000 0.00439 0.00439 1.88678 A25 1.95383 0.00005 0.00000 0.00086 0.00086 1.95469 A26 1.90817 -0.00017 0.00000 -0.00180 -0.00181 1.90636 A27 2.14462 -0.00045 0.00000 -0.00186 -0.00186 2.14276 A28 2.10579 0.00041 0.00000 0.00158 0.00158 2.10737 A29 2.03274 0.00004 0.00000 0.00028 0.00028 2.03302 A30 1.90829 0.00078 0.00000 0.00549 0.00549 1.91378 A31 1.93107 0.00004 0.00000 -0.00008 -0.00008 1.93099 A32 1.92384 -0.00022 0.00000 -0.00174 -0.00174 1.92210 A33 1.90398 -0.00035 0.00000 -0.00152 -0.00153 1.90246 A34 1.89968 -0.00021 0.00000 -0.00073 -0.00073 1.89895 A35 1.89658 -0.00004 0.00000 -0.00149 -0.00149 1.89509 A36 1.98693 -0.00040 0.00000 -0.00105 -0.00106 1.98587 A37 2.11995 -0.00014 0.00000 -0.00079 -0.00080 2.11915 A38 2.17619 0.00054 0.00000 0.00195 0.00194 2.17813 A39 2.07575 -0.00011 0.00000 -0.00047 -0.00047 2.07528 A40 2.04703 0.00012 0.00000 0.00045 0.00045 2.04748 A41 2.16037 -0.00000 0.00000 0.00003 0.00003 2.16040 A42 2.12932 0.00002 0.00000 0.00022 0.00022 2.12955 A43 2.05269 0.00058 0.00000 0.00357 0.00357 2.05626 A44 2.10116 -0.00060 0.00000 -0.00378 -0.00378 2.09738 A45 1.99879 0.00020 0.00000 0.00090 0.00090 1.99969 A46 2.07013 0.00106 0.00000 0.00419 0.00419 2.07432 A47 2.21421 -0.00126 0.00000 -0.00506 -0.00506 2.20915 A48 2.04595 -0.00028 0.00000 -0.00128 -0.00128 2.04467 A49 2.11451 -0.00007 0.00000 -0.00067 -0.00067 2.11384 A50 2.12272 0.00035 0.00000 0.00195 0.00195 2.12467 A51 2.06925 -0.00038 0.00000 -0.00167 -0.00167 2.06758 A52 2.12456 -0.00014 0.00000 -0.00122 -0.00122 2.12334 A53 2.08938 0.00052 0.00000 0.00289 0.00289 2.09227 A54 1.92873 -0.00108 0.00000 -0.00447 -0.00447 1.92426 A55 2.13825 0.00033 0.00000 0.00095 0.00095 2.13920 A56 2.21620 0.00074 0.00000 0.00352 0.00353 2.21973 A57 1.92532 -0.00004 0.00000 -0.00099 -0.00100 1.92433 A58 2.10990 -0.00017 0.00000 -0.00067 -0.00067 2.10923 A59 2.24795 0.00021 0.00000 0.00166 0.00166 2.24962 A60 2.06898 -0.00021 0.00000 -0.00084 -0.00084 2.06814 A61 2.08548 -0.00040 0.00000 -0.00157 -0.00158 2.08390 A62 2.12873 0.00061 0.00000 0.00241 0.00241 2.13114 A63 2.12856 -0.00109 0.00000 -0.00438 -0.00438 2.12418 A64 2.07894 0.00101 0.00000 0.00399 0.00399 2.08293 A65 2.07568 0.00008 0.00000 0.00039 0.00039 2.07607 A66 2.00780 -0.00168 0.00000 -0.00698 -0.00698 2.00082 A67 2.12206 0.00070 0.00000 0.00263 0.00263 2.12469 A68 2.15331 0.00098 0.00000 0.00435 0.00435 2.15766 A69 2.10828 -0.00013 0.00000 -0.00043 -0.00043 2.10785 A70 2.09741 0.00024 0.00000 0.00135 0.00135 2.09877 A71 2.07744 -0.00012 0.00000 -0.00091 -0.00091 2.07654 A72 2.10612 0.00034 0.00000 0.00157 0.00157 2.10769 A73 2.06858 0.00056 0.00000 0.00375 0.00375 2.07233 A74 2.10849 -0.00090 0.00000 -0.00532 -0.00532 2.10316 A75 2.09250 -0.00046 0.00000 -0.00194 -0.00194 2.09056 A76 2.10309 -0.00032 0.00000 -0.00244 -0.00244 2.10064 A77 2.08759 0.00078 0.00000 0.00438 0.00438 2.09198 A78 2.09426 -0.00084 0.00000 -0.00376 -0.00376 2.09050 A79 2.10183 0.00003 0.00000 -0.00054 -0.00054 2.10128 A80 2.08710 0.00081 0.00000 0.00430 0.00430 2.09140 A81 2.08952 0.00101 0.00000 0.00417 0.00417 2.09369 A82 2.09483 -0.00030 0.00000 -0.00126 -0.00126 2.09357 A83 2.09883 -0.00071 0.00000 -0.00291 -0.00291 2.09592 A84 3.14036 0.00003 0.00000 0.00191 0.00191 3.14227 A85 3.14118 0.00000 0.00000 0.00005 0.00005 3.14123 D1 0.00518 -0.00004 0.00000 -0.00137 -0.00137 0.00381 D2 -3.12066 -0.00015 0.00000 -0.00879 -0.00878 -3.12944 D3 -0.00464 0.00005 0.00000 0.00252 0.00252 -0.00213 D4 3.13153 0.00004 0.00000 0.00197 0.00197 3.13349 D5 -2.86146 -0.00037 0.00000 -0.02364 -0.02364 -2.88511 D6 -0.78783 -0.00044 0.00000 -0.02161 -0.02160 -0.80943 D7 1.34193 -0.00034 0.00000 -0.02277 -0.02277 1.31916 D8 3.02397 -0.00006 0.00000 -0.00006 -0.00006 3.02390 D9 0.01760 -0.00007 0.00000 -0.00468 -0.00470 0.01290 D10 -1.02320 -0.00021 0.00000 -0.00705 -0.00705 -1.03025 D11 1.04487 0.00013 0.00000 -0.00357 -0.00357 1.04131 D12 3.11688 -0.00023 0.00000 -0.00770 -0.00770 3.10918 D13 1.95131 -0.00007 0.00000 -0.00094 -0.00094 1.95037 D14 -2.26381 0.00027 0.00000 0.00255 0.00255 -2.26126 D15 -0.19179 -0.00010 0.00000 -0.00159 -0.00159 -0.19338 D16 -0.02427 0.00012 0.00000 0.00534 0.00533 -0.01894 D17 3.11569 0.00015 0.00000 0.00610 0.00610 3.12179 D18 -3.01212 0.00000 0.00000 -0.00033 -0.00033 -3.01245 D19 0.12784 0.00003 0.00000 0.00043 0.00043 0.12827 D20 -0.00415 0.00002 0.00000 -0.00020 -0.00020 -0.00435 D21 3.12111 0.00012 0.00000 0.00747 0.00747 3.12858 D22 0.00043 0.00002 0.00000 0.00225 0.00225 0.00269 D23 -3.13003 -0.00002 0.00000 -0.00100 -0.00102 -3.13104 D24 -0.00589 0.00005 0.00000 0.00286 0.00286 -0.00303 D25 3.12990 0.00006 0.00000 0.00239 0.00239 3.13229 D26 0.01905 -0.00007 0.00000 -0.00325 -0.00325 0.01580 D27 -3.12082 -0.00010 0.00000 -0.00405 -0.00405 -3.12488 D28 -0.00802 0.00002 0.00000 0.00015 0.00016 -0.00786 D29 3.13950 0.00001 0.00000 0.00064 0.00064 3.14014 D30 -0.88025 -0.00017 0.00000 -0.04714 -0.04714 -0.92739 D31 1.26625 0.00014 0.00000 -0.03858 -0.03858 1.22767 D32 -2.96697 0.00014 0.00000 -0.03996 -0.03996 -3.00693 D33 -2.93934 -0.00038 0.00000 -0.05122 -0.05122 -2.99056 D34 -0.79284 -0.00007 0.00000 -0.04266 -0.04266 -0.83550 D35 1.25712 -0.00007 0.00000 -0.04405 -0.04405 1.21308 D36 1.21219 -0.00042 0.00000 -0.04938 -0.04938 1.16281 D37 -2.92450 -0.00010 0.00000 -0.04082 -0.04082 -2.96531 D38 -0.87453 -0.00011 0.00000 -0.04220 -0.04220 -0.91673 D39 1.30163 -0.00032 0.00000 -0.01425 -0.01424 1.28739 D40 -0.77978 -0.00018 0.00000 -0.01327 -0.01326 -0.79304 D41 -2.87961 -0.00031 0.00000 -0.01443 -0.01443 -2.89404 D42 -2.93687 0.00012 0.00000 -0.00833 -0.00833 -2.94520 D43 1.26491 0.00025 0.00000 -0.00735 -0.00735 1.25756 D44 -0.83492 0.00013 0.00000 -0.00852 -0.00852 -0.84344 D45 -0.82251 -0.00003 0.00000 -0.01102 -0.01102 -0.83352 D46 -2.90391 0.00010 0.00000 -0.01004 -0.01004 -2.91395 D47 1.27944 -0.00002 0.00000 -0.01120 -0.01121 1.26823 D48 -2.99529 -0.00006 0.00000 -0.03413 -0.03413 -3.02942 D49 0.15525 -0.00007 0.00000 -0.03451 -0.03451 0.12074 D50 1.22993 -0.00035 0.00000 -0.03690 -0.03690 1.19303 D51 -1.90272 -0.00036 0.00000 -0.03728 -0.03728 -1.94000 D52 -0.89020 -0.00005 0.00000 -0.03431 -0.03431 -0.92451 D53 2.26034 -0.00006 0.00000 -0.03469 -0.03469 2.22565 D54 1.12913 0.00018 0.00000 0.00768 0.00768 1.13681 D55 -0.96825 0.00009 0.00000 0.00610 0.00610 -0.96215 D56 -3.06646 0.00027 0.00000 0.00913 0.00913 -3.05732 D57 -1.03077 -0.00018 0.00000 -0.00153 -0.00153 -1.03230 D58 -3.12815 -0.00027 0.00000 -0.00311 -0.00311 -3.13126 D59 1.05683 -0.00009 0.00000 -0.00007 -0.00008 1.05675 D60 -3.10784 0.00004 0.00000 0.00331 0.00331 -3.10452 D61 1.07797 -0.00005 0.00000 0.00173 0.00173 1.07970 D62 -1.02024 0.00012 0.00000 0.00477 0.00477 -1.01548 D63 1.88599 -0.00008 0.00000 0.00249 0.00249 1.88848 D64 -1.23808 -0.00018 0.00000 -0.00573 -0.00574 -1.24382 D65 -2.24182 0.00033 0.00000 0.01129 0.01129 -2.23053 D66 0.91729 0.00023 0.00000 0.00307 0.00307 0.92035 D67 -0.14401 -0.00006 0.00000 0.00373 0.00373 -0.14028 D68 3.01510 -0.00016 0.00000 -0.00449 -0.00449 3.01060 D69 0.01360 -0.00006 0.00000 -0.00261 -0.00261 0.01099 D70 -3.13686 -0.00002 0.00000 -0.00107 -0.00107 -3.13793 D71 -3.13659 -0.00005 0.00000 -0.00224 -0.00224 -3.13883 D72 -0.00387 -0.00002 0.00000 -0.00070 -0.00070 -0.00457 D73 3.13378 0.00002 0.00000 0.00121 0.00122 3.13500 D74 -0.00197 -0.00005 0.00000 -0.00192 -0.00192 -0.00389 D75 0.00058 0.00002 0.00000 0.00087 0.00087 0.00145 D76 -3.13517 -0.00005 0.00000 -0.00226 -0.00227 -3.13744 D77 3.13704 0.00005 0.00000 0.00206 0.00206 3.13910 D78 -0.00075 0.00002 0.00000 0.00069 0.00069 -0.00005 D79 0.00419 0.00001 0.00000 0.00055 0.00055 0.00473 D80 -3.13361 -0.00002 0.00000 -0.00082 -0.00082 -3.13442 D81 0.00212 -0.00002 0.00000 -0.00091 -0.00091 0.00121 D82 -3.14101 -0.00001 0.00000 -0.00050 -0.00050 -3.14151 D83 3.13772 0.00005 0.00000 0.00233 0.00232 3.14004 D84 -0.00542 0.00006 0.00000 0.00274 0.00274 -0.00268 D85 0.00346 -0.00005 0.00000 -0.00324 -0.00324 0.00022 D86 -3.13216 -0.00005 0.00000 -0.00263 -0.00263 -3.13478 D87 3.13284 0.00001 0.00000 0.00040 0.00040 3.13324 D88 -0.00278 0.00002 0.00000 0.00101 0.00101 -0.00177 D89 -3.01237 -0.00000 0.00000 -0.00083 -0.00083 -3.01319 D90 0.13206 -0.00001 0.00000 -0.00112 -0.00112 0.13093 D91 0.14189 -0.00006 0.00000 -0.00458 -0.00458 0.13731 D92 -2.99688 -0.00007 0.00000 -0.00488 -0.00488 -3.00176 D93 3.14044 0.00002 0.00000 0.00098 0.00098 3.14143 D94 -0.00120 -0.00001 0.00000 -0.00056 -0.00056 -0.00177 D95 -0.00497 0.00005 0.00000 0.00235 0.00235 -0.00262 D96 3.13657 0.00002 0.00000 0.00080 0.00080 3.13737 D97 3.13973 -0.00002 0.00000 -0.00081 -0.00081 3.13892 D98 -0.00181 0.00002 0.00000 0.00075 0.00075 -0.00106 D99 -0.00035 -0.00003 0.00000 -0.00122 -0.00122 -0.00157 D100 3.14130 0.00001 0.00000 0.00035 0.00034 -3.14155 D101 -3.13303 -0.00002 0.00000 -0.00079 -0.00079 -3.13383 D102 0.01935 -0.00005 0.00000 -0.00248 -0.00248 0.01687 D103 0.00573 -0.00001 0.00000 -0.00049 -0.00049 0.00525 D104 -3.12507 -0.00005 0.00000 -0.00217 -0.00217 -3.12724 D105 3.13400 0.00002 0.00000 0.00109 0.00109 3.13509 D106 -0.00453 0.00003 0.00000 0.00120 0.00120 -0.00332 D107 -0.00485 0.00002 0.00000 0.00081 0.00081 -0.00404 D108 3.13981 0.00002 0.00000 0.00092 0.00092 3.14073 D109 -0.00277 -0.00000 0.00000 -0.00015 -0.00015 -0.00292 D110 -3.13949 -0.00002 0.00000 -0.00062 -0.00062 -3.14011 D111 3.12816 0.00003 0.00000 0.00152 0.00152 3.12968 D112 -0.00856 0.00002 0.00000 0.00105 0.00105 -0.00751 D113 0.00101 -0.00001 0.00000 -0.00048 -0.00048 0.00054 D114 -3.13920 0.00000 0.00000 0.00004 0.00004 -3.13916 D115 3.13947 -0.00001 0.00000 -0.00058 -0.00058 3.13889 D116 -0.00074 -0.00000 0.00000 -0.00006 -0.00006 -0.00080 D117 -0.00115 0.00001 0.00000 0.00049 0.00049 -0.00067 D118 -3.14076 -0.00000 0.00000 -0.00010 -0.00010 -3.14087 D119 3.13561 0.00002 0.00000 0.00093 0.00094 3.13655 D120 -0.00400 0.00001 0.00000 0.00034 0.00034 -0.00365 D121 0.00202 -0.00000 0.00000 -0.00017 -0.00017 0.00185 D122 -3.14156 0.00001 0.00000 0.00042 0.00042 -3.14114 D123 -3.14093 -0.00001 0.00000 -0.00069 -0.00069 3.14156 D124 -0.00133 -0.00000 0.00000 -0.00010 -0.00010 -0.00143 Item Value Threshold Converged? Maximum Force 0.003107 0.000002 NO RMS Force 0.000524 0.000001 NO Maximum Displacement 0.230302 0.000006 NO RMS Displacement 0.052780 0.000004 NO Predicted change in Energy=-1.776859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753402 -1.632005 2.616168 2 9 0 -3.577596 -0.887512 1.744179 3 9 0 -6.912493 -0.955381 -1.529461 4 8 0 -0.772466 0.281261 -1.216074 5 7 0 -2.145050 1.993457 0.795002 6 7 0 1.547837 -1.058041 0.253862 7 7 0 -1.913991 2.731548 -0.312262 8 7 0 -3.741951 3.480348 0.763895 9 7 0 8.601941 0.887533 -1.752097 10 6 0 -1.496249 -0.196694 -0.109800 11 6 0 -0.877959 -1.563434 0.301177 12 6 0 -1.354251 0.812843 1.049529 13 6 0 -2.962621 -0.398678 -0.483497 14 6 0 -0.809249 -2.516501 -0.889070 15 6 0 0.483351 -1.394061 0.908759 16 6 0 -3.936014 -0.739260 0.447656 17 6 0 -3.387485 -0.255817 -1.802142 18 6 0 2.649070 -0.962855 1.073045 19 6 0 -5.265866 -0.930914 0.132421 20 6 0 -4.711960 -0.440798 -2.172403 21 6 0 -3.243860 2.444869 1.414107 22 6 0 2.404098 -1.240382 2.390194 23 6 0 -5.629183 -0.775541 -1.193582 24 6 0 3.936531 -0.576991 0.486002 25 6 0 -2.898052 3.611290 -0.284567 26 6 0 5.121596 -0.608070 1.228119 27 6 0 3.984605 -0.163578 -0.849884 28 6 0 6.322092 -0.231809 0.658416 29 6 0 5.180362 0.213652 -1.430298 30 6 0 6.357693 0.182569 -0.677474 31 6 0 7.596090 0.571245 -1.270029 32 1 0 -1.538375 -1.976800 1.064905 33 1 0 -0.306372 1.098446 1.122951 34 1 0 -1.677221 0.392482 1.996327 35 1 0 -0.122208 -2.122650 -1.633509 36 1 0 -1.792077 -2.636360 -1.341933 37 1 0 -0.454521 -3.493641 -0.566490 38 1 0 -0.999357 1.220208 -1.318585 39 1 0 -2.647891 0.004727 -2.544315 40 1 0 -5.987415 -1.188520 0.892111 41 1 0 -5.035051 -0.328637 -3.196534 42 1 0 -3.629625 1.993727 2.313028 43 1 0 3.087870 -1.230531 3.221485 44 1 0 -3.001283 4.369951 -1.042200 45 1 0 5.110812 -0.936578 2.257764 46 1 0 3.067900 -0.141672 -1.419750 47 1 0 7.233739 -0.259689 1.237437 48 1 0 5.210297 0.534061 -2.461802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.480198 0.000000 3 F 8.741281 4.673635 0.000000 4 O 4.546970 4.242391 6.271158 0.000000 5 N 4.986145 3.354565 6.068549 2.976580 0.000000 6 N 2.557548 5.340430 8.646847 3.055854 4.820983 7 N 5.893325 4.482647 6.329300 2.850239 1.350629 8 N 7.055159 4.479528 5.915024 4.792941 2.182180 9 N 9.328954 12.795150 15.625094 9.409272 11.099937 10 C 3.814701 2.871667 5.650375 1.405754 2.456902 11 C 2.832883 3.134831 6.335342 2.390832 3.807999 12 C 3.588014 2.883923 6.377450 2.398752 1.443605 13 C 4.993780 2.362138 4.123766 2.407439 2.832894 14 C 3.938388 4.153475 6.332202 2.817047 4.996016 15 C 1.744932 4.176818 7.799735 2.983068 4.289138 16 C 5.243097 1.353298 3.579822 3.717190 3.285718 17 C 6.209855 3.607155 3.604084 2.733177 3.653496 18 C 2.534275 6.263184 9.909419 4.300558 5.639209 19 C 6.549207 2.334503 2.339622 4.845457 4.327869 20 C 7.363393 4.101944 2.349578 4.117712 4.617371 21 C 5.834720 3.365277 5.803892 4.207950 1.339570 22 C 1.711500 6.026817 10.111567 5.040945 5.804920 23 C 7.482320 3.584967 1.338671 4.970416 4.874526 24 C 3.972779 7.625059 11.041131 5.080187 6.609713 25 C 7.017088 4.981647 6.206447 4.058931 2.085633 26 C 4.696407 8.718965 12.350877 6.442434 7.730438 27 C 4.960894 8.027461 10.946941 4.791837 6.703068 28 C 6.066601 9.980613 13.433711 7.355929 8.755738 29 C 6.275214 9.380389 12.149635 5.957065 7.860110 30 C 6.748988 10.281996 13.346110 7.151153 8.817263 31 C 8.171856 11.664677 14.590986 8.373752 10.058670 32 H 2.788824 2.409644 6.054352 3.299745 4.025400 33 H 3.287580 3.876966 7.409071 2.521125 2.071070 34 H 3.223457 2.305079 6.454145 3.339232 2.055521 35 H 4.366598 4.987389 6.890668 2.525049 5.189594 36 H 4.811939 3.971226 5.392543 3.093212 5.111388 37 H 3.879958 4.678109 7.005389 3.843557 5.900829 38 H 5.166194 4.524414 6.304191 0.971396 2.525425 39 H 6.393612 4.477904 4.487601 2.314717 3.919048 40 H 6.971919 2.573684 2.602716 5.813810 4.989807 41 H 8.306170 5.181424 2.587803 4.739603 5.447622 42 H 5.696380 2.937317 5.851425 4.852881 2.123291 43 H 2.444859 6.835828 11.074947 6.072861 6.607977 44 H 7.968989 5.978040 6.625266 4.659962 3.123487 45 H 4.427086 8.703712 12.605684 6.940002 7.960672 46 H 4.885349 7.397929 10.014110 3.868949 6.052995 47 H 6.766012 10.841398 14.431063 8.391165 9.655780 48 H 7.095177 9.845720 12.249478 6.116305 8.175435 6 7 8 9 10 6 N 0.000000 7 N 5.163887 0.000000 8 N 6.988488 2.249501 0.000000 9 N 7.587458 10.773037 12.861749 0.000000 10 C 3.184435 2.964810 4.396266 10.288155 0.000000 11 C 2.478336 4.460553 5.818616 10.004584 1.555366 12 C 3.543361 2.418514 3.591418 10.343135 1.543818 13 C 4.617649 3.305640 4.148516 11.704819 1.526661 14 C 2.998209 5.393994 6.877153 10.045037 2.541798 15 C 1.294191 4.925321 6.452443 8.842926 2.527838 16 C 5.496527 4.088100 4.235889 12.832993 2.560779 17 C 5.406303 3.649010 4.546330 12.043924 2.538561 18 C 1.375804 6.032347 7.789916 6.844124 4.378333 19 C 6.815971 4.984620 4.709597 14.112910 3.848086 20 C 6.741870 4.620880 4.993811 13.386601 3.828148 21 C 6.047885 2.197974 1.320260 12.360144 3.514867 22 C 2.308754 6.459519 7.918590 7.752410 4.748891 23 C 7.326972 5.184501 5.050341 14.338851 4.311704 24 C 2.447683 6.768475 8.688976 5.377730 5.478567 25 C 6.469813 1.320262 1.352252 11.908918 4.061568 26 C 3.731408 7.938847 9.772059 4.819888 6.764254 27 C 2.820666 6.592740 8.693800 4.820645 5.530695 28 C 4.862081 8.806631 10.727357 3.501602 7.856070 29 C 4.201052 7.610496 9.751588 3.502124 6.818302 30 C 5.053832 8.663222 10.721740 2.586202 7.883559 31 C 6.446563 9.799278 11.880695 1.159381 9.198179 32 H 3.320635 4.919981 5.892947 10.907150 2.133186 33 H 2.973860 2.703940 4.195901 9.363142 2.147759 34 H 3.942233 3.294977 3.913683 10.952485 2.194459 35 H 2.735802 5.340357 7.088277 9.229629 2.814069 36 H 4.024013 5.467131 6.756526 10.982790 2.749116 37 H 3.258000 6.399036 7.823915 10.130146 3.487639 38 H 3.761809 2.033073 4.119075 9.616836 1.927608 39 H 5.153970 3.599476 4.921500 11.312192 2.700688 40 H 7.563359 5.780158 5.182361 14.971678 4.707240 41 H 7.468044 5.236867 5.644951 13.767100 4.697708 42 H 6.352917 3.221789 2.149993 12.936774 3.901196 43 H 3.347871 7.294110 8.653242 7.721897 5.760245 44 H 7.199817 2.097470 2.145219 12.135320 4.897830 45 H 4.089641 8.331148 10.005613 5.620886 7.057339 46 H 2.439529 5.856719 8.016322 5.638735 4.748732 47 H 5.825313 9.748334 11.605081 3.482156 8.833556 48 H 4.829413 7.759184 9.961349 3.483085 7.144486 11 12 13 14 15 11 C 0.000000 12 C 2.536450 0.000000 13 C 2.513600 2.530772 0.000000 14 C 1.526350 3.890980 3.047404 0.000000 15 C 1.500337 2.875243 3.847582 2.482515 0.000000 16 C 3.170555 3.071934 1.389438 3.836936 4.491344 17 C 3.525837 3.661708 1.392746 3.548477 4.860859 18 C 3.660111 4.379525 5.850829 4.268921 2.214332 19 C 4.436472 4.379784 2.442861 4.839315 5.819854 20 C 4.698773 4.819406 2.431947 4.602894 6.115025 21 C 4.785666 2.523301 3.430125 5.987249 5.374464 22 C 3.903877 4.487572 6.145587 4.765255 2.430542 23 C 5.042738 5.082279 2.785104 5.133754 6.493495 24 C 4.917982 5.499234 6.969219 5.308008 3.573622 25 C 5.585843 3.463299 4.015419 6.502180 6.157228 26 C 6.145454 6.632306 8.266077 6.580237 4.715197 27 C 5.189323 5.750179 6.960852 5.340302 4.106786 28 C 7.330865 7.756965 9.356158 7.646604 5.958556 29 C 6.546702 7.014966 8.220678 6.604703 5.487972 30 C 7.507393 7.928043 9.340435 7.661254 6.285681 31 C 8.878911 9.249180 10.632298 8.962647 7.694193 32 H 1.091009 2.795756 2.629923 2.154279 2.109821 33 H 2.843876 1.088582 3.446406 4.167608 2.623382 34 H 2.708867 1.085099 2.903053 4.188206 3.007093 35 H 2.151021 4.163382 3.516042 1.086892 2.713056 36 H 2.164854 4.219928 2.667266 1.088762 3.433147 37 H 2.158204 4.686880 3.984501 1.088436 2.732069 38 H 3.222892 2.428963 2.678165 3.766115 3.740841 39 H 3.699812 3.904136 2.123385 3.532284 4.866724 40 H 5.157160 5.049400 3.415483 5.634673 6.474051 41 H 5.571366 5.734137 3.414739 5.288529 6.959980 42 H 4.926723 2.858013 3.740193 6.208873 5.510503 43 H 4.936277 5.350253 7.143340 5.808435 3.486970 44 H 6.443464 4.443091 4.801403 7.228532 7.012328 45 H 6.331395 6.805684 8.543076 6.888094 4.841745 46 H 4.533520 5.154014 6.108175 4.577523 3.697341 47 H 8.268977 8.656743 10.341503 8.620029 6.852924 48 H 7.007168 7.449863 8.460512 6.929239 6.117381 16 17 18 19 20 16 C 0.000000 17 C 2.365627 0.000000 18 C 6.618493 6.723585 0.000000 19 C 1.380076 2.779677 7.970697 0.000000 20 C 2.748795 1.387640 8.061652 2.420586 0.000000 21 C 3.398791 4.202213 6.815830 4.138494 4.831712 22 C 6.649933 7.217166 1.368179 8.001354 8.490872 23 C 2.358347 2.380266 8.584997 1.383628 1.382548 24 C 7.874310 7.679841 1.466651 9.215985 9.048870 25 C 4.532196 4.182953 7.316863 5.139264 4.824272 26 C 9.092120 9.039415 2.502659 10.450079 10.406265 27 C 8.046815 7.433910 2.473894 9.334074 8.800918 28 C 10.272812 10.016526 3.767948 11.620937 11.393310 29 C 9.356446 8.588753 3.749444 10.624303 9.941683 30 C 10.395966 9.819651 4.257957 11.704824 11.187520 31 C 11.732745 11.027515 5.684757 13.025101 12.382512 32 H 2.767883 3.821118 4.308462 3.982160 4.786554 33 H 4.124014 4.459087 3.603622 5.449407 5.712953 34 H 2.963338 4.215882 4.626682 4.254867 5.223246 35 H 4.559620 3.765041 4.043580 5.567402 4.917810 36 H 3.376105 2.902430 5.325085 4.141193 3.746450 37 H 4.553669 4.540112 4.327265 5.495916 5.479470 38 H 3.947541 2.848795 4.878184 4.993580 4.155883 39 H 3.341357 1.079678 6.486856 3.859292 2.144106 40 H 2.146536 3.858570 8.641327 1.078944 3.402516 41 H 3.828395 2.159654 8.813470 3.390863 1.079728 42 H 3.323056 4.696136 7.049890 3.998231 5.217034 43 H 7.567723 8.253309 2.209070 8.911621 9.516042 44 H 5.403465 4.703658 8.052303 5.882792 5.229444 45 H 9.228244 9.442844 2.732109 10.592099 10.786983 46 H 7.273179 6.467708 2.657779 8.513742 7.821904 47 H 11.207905 11.047599 4.641191 12.566293 12.424151 48 H 9.682009 8.659152 4.614736 10.891562 9.974231 21 22 23 24 25 21 C 0.000000 22 C 6.814195 0.000000 23 C 4.781302 8.808697 0.000000 24 C 7.845446 2.532663 9.714078 0.000000 25 C 2.089406 7.668499 5.246872 8.052763 0.000000 26 C 8.907069 3.022421 11.021431 1.398600 9.187273 27 C 8.011265 3.762395 9.639375 1.399219 7.870208 28 C 9.962083 4.400789 12.106135 2.416563 10.033428 29 C 9.167142 4.941459 10.857293 2.417528 8.838406 30 C 10.083776 5.202527 12.036176 2.791530 9.878225 31 C 11.323408 6.605755 13.293891 4.218349 10.969960 32 H 4.752029 4.223955 4.824780 5.680597 5.907330 33 H 3.244451 3.797720 6.100039 4.605976 3.874571 34 H 2.646815 4.413450 5.211315 5.893655 4.129605 35 H 6.316241 4.832267 5.686388 4.832675 6.511760 36 H 5.960060 5.786658 4.267088 6.356044 6.432288 37 H 6.853399 4.689441 5.878643 5.375492 7.518668 38 H 3.742351 5.602951 5.043206 5.554228 3.223586 39 H 4.688132 7.170932 3.364729 7.271576 4.263372 40 H 4.582694 8.524344 2.156153 9.951059 5.828113 41 H 5.670865 9.347928 2.136476 9.701136 5.345030 42 H 1.077219 6.846257 4.895242 8.197153 3.146301 43 H 7.540954 1.076423 9.781966 2.937721 8.459722 44 H 3.130213 8.513244 5.779694 8.656841 1.077140 45 H 9.052430 2.726927 11.282075 2.155778 9.554499 46 H 7.386424 4.020382 8.723084 2.139139 7.139044 47 H 10.822473 5.061229 13.100791 3.396604 10.952359 48 H 9.494558 5.879223 10.991713 3.398010 8.941756 26 27 28 29 30 26 C 0.000000 27 C 2.410066 0.000000 28 C 1.381059 2.782709 0.000000 29 C 2.783139 1.381672 2.421715 0.000000 30 C 2.405064 2.404390 1.399135 1.397790 0.000000 31 C 3.708726 3.709354 2.446808 2.447304 1.426821 32 H 6.801123 6.120253 8.062082 7.494368 8.369388 33 H 5.690878 4.888483 6.776570 6.116060 6.963485 34 H 6.914851 6.361320 8.134417 7.668128 8.470721 35 H 6.162820 4.617136 7.096281 5.798004 6.943857 36 H 7.649706 6.302922 8.696148 7.532947 8.649082 37 H 6.529947 5.556570 7.619870 6.800154 7.741647 38 H 6.877090 5.193691 7.721431 6.262154 7.457473 39 H 8.658620 6.847585 9.527540 7.909882 9.198764 40 H 11.129238 10.174784 12.348840 11.492559 12.519791 41 H 11.082108 9.321385 11.993945 10.381153 11.679110 42 H 9.194033 8.522586 10.330896 9.736376 10.581584 43 H 2.914962 4.303320 4.245816 5.301252 5.281143 44 H 9.793682 8.330216 10.535350 9.185029 10.259514 45 H 1.080834 3.394605 2.126456 3.863892 3.379767 46 H 3.383254 1.079618 3.862210 2.142163 3.388044 47 H 2.140702 3.863032 1.080344 3.399591 2.151728 48 H 3.863658 2.141799 3.399766 1.080537 2.150324 31 32 33 34 35 31 C 0.000000 32 H 9.766417 0.000000 33 H 8.273645 3.313358 0.000000 34 H 9.833379 2.549573 1.772117 0.000000 35 H 8.182989 3.050941 4.243518 4.681844 0.000000 36 H 9.921269 2.508436 4.715056 4.508997 1.771264 37 H 9.046027 2.477296 4.895245 4.813001 1.768779 38 H 8.620048 4.023981 2.540896 3.483285 3.470341 39 H 10.338467 4.264263 4.486399 4.659398 3.425547 40 H 13.866622 4.521637 6.128438 4.721931 6.453836 41 H 12.808862 5.753524 6.561625 6.225820 5.458714 42 H 11.869222 4.657920 3.641678 2.544831 6.694900 43 H 6.613935 5.158479 4.620483 5.180857 5.888247 44 H 11.259946 6.845527 4.759534 5.177456 7.126891 45 H 4.571156 6.834958 5.897033 6.921859 6.628217 46 H 4.586412 5.546077 4.403287 5.871208 3.761217 47 H 2.666296 8.940259 7.662305 8.966964 8.113132 48 H 2.667155 8.017896 6.603228 8.205661 6.014963 36 37 38 39 40 36 H 0.000000 37 H 1.767852 0.000000 38 H 3.937267 4.804463 0.000000 39 H 3.025472 4.578345 2.386938 0.000000 40 H 4.968707 6.168794 5.964047 4.938145 0.000000 41 H 4.391128 6.157568 4.713008 2.497010 4.285254 42 H 6.178432 6.963053 4.550302 5.339822 4.207716 43 H 6.827520 5.658529 6.582080 8.226133 9.369554 44 H 7.116208 8.279395 3.742322 4.629948 6.599632 45 H 7.968497 6.744472 7.401092 9.172976 11.184771 46 H 5.463415 4.936719 4.290400 5.827207 9.404218 47 H 9.683340 8.533577 8.746840 10.583864 13.258238 48 H 7.767813 7.204495 6.351185 7.876428 11.815446 41 42 43 44 45 41 H 0.000000 42 H 6.141976 0.000000 43 H 10.391642 7.506389 0.000000 44 H 5.554647 4.159184 9.307104 0.000000 45 H 11.535055 9.218729 2.259968 10.239877 0.000000 46 H 8.297574 7.959297 4.767293 7.571807 4.281294 47 H 13.045615 11.146634 4.697575 11.462372 2.450728 48 H 10.307824 10.152529 6.318088 9.173841 4.944389 46 47 48 46 H 0.000000 47 H 4.942549 0.000000 48 H 2.476358 4.290540 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2857525 0.0627555 0.0606153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3089819068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2691788370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.006723 -0.004601 -0.008075 Rot= 1.000000 0.000599 0.000127 -0.000361 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2384 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3299 2940. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55673833 A.U. after 11 cycles NFock= 11 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 0.000040361 0.000023687 -0.000379876 2 9 0.000076231 0.000214472 -0.000515378 3 9 -0.000707741 -0.000117848 -0.000176856 4 8 0.000638592 -0.000532753 0.000229309 5 7 -0.000136333 0.000946707 -0.000486767 6 7 0.000689727 0.000263710 -0.000449093 7 7 0.000466901 -0.000604636 -0.000544006 8 7 -0.001094306 0.001035392 0.000305647 9 7 0.000128571 0.000022895 -0.000021507 10 6 -0.000335162 -0.000599247 0.000357287 11 6 -0.000181084 0.000484839 -0.000170608 12 6 0.000537217 -0.000506147 -0.000438741 13 6 -0.000107172 0.000250450 -0.000251142 14 6 0.000118992 0.000237691 0.000172922 15 6 -0.000346309 0.000208344 0.000629729 16 6 0.000362799 -0.000101218 0.000802458 17 6 0.000224509 0.000382130 0.000431118 18 6 -0.000212600 -0.000230615 -0.000393861 19 6 -0.000438913 -0.000059942 -0.000219580 20 6 -0.000526290 -0.000027463 -0.000067706 21 6 0.000484151 -0.000290629 -0.001171803 22 6 -0.000197687 0.000030294 0.000215363 23 6 0.001158810 0.000220147 0.000332007 24 6 -0.000295764 0.000061793 -0.000259912 25 6 0.000002667 -0.001149520 0.001512241 26 6 -0.000093528 -0.000022676 0.000048810 27 6 -0.000109194 -0.000284574 0.000725016 28 6 0.000217396 0.000107959 -0.000247430 29 6 0.000258644 0.000128382 -0.000256375 30 6 -0.000052695 -0.000089287 0.000299906 31 6 -0.000096846 0.000006693 -0.000090068 32 1 0.000022265 0.000067961 -0.000199926 33 1 -0.000012641 0.000006961 0.000078595 34 1 -0.000337209 -0.000191492 0.000245861 35 1 0.000063214 0.000002116 -0.000252502 36 1 0.000111555 -0.000008750 0.000055885 37 1 0.000105894 -0.000004661 -0.000040193 38 1 0.000018454 0.000112448 0.000257427 39 1 -0.000233632 -0.000251328 -0.000188182 40 1 0.000068033 -0.000022622 -0.000006270 41 1 0.000109890 0.000007088 0.000046095 42 1 -0.000110610 0.000343451 0.000016777 43 1 -0.000139595 0.000018367 0.000022346 44 1 -0.000022508 -0.000099890 0.000134209 45 1 0.000022523 0.000036511 -0.000065283 46 1 -0.000062741 0.000016327 -0.000098296 47 1 -0.000052953 -0.000006412 -0.000025390 48 1 -0.000023882 -0.000035105 0.000097742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512241 RMS 0.000374366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314985 RMS 0.000284728 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= -1.15D-04 DEPred=-1.78D-04 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1578D-01 Trust test= 6.45D-01 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00275 0.00412 0.00435 0.00782 Eigenvalues --- 0.01134 0.01206 0.01296 0.01457 0.01651 Eigenvalues --- 0.01720 0.01721 0.01740 0.01783 0.01842 Eigenvalues --- 0.02031 0.02117 0.02121 0.02183 0.02190 Eigenvalues --- 0.02218 0.02222 0.02224 0.02227 0.02236 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02292 Eigenvalues --- 0.02313 0.02317 0.02328 0.02336 0.02411 Eigenvalues --- 0.02516 0.02568 0.02593 0.03898 0.04446 Eigenvalues --- 0.04804 0.04944 0.05454 0.05666 0.05761 Eigenvalues --- 0.05828 0.06412 0.07021 0.09206 0.12615 Eigenvalues --- 0.14881 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 0.16736 Eigenvalues --- 0.16810 0.17426 0.18115 0.21582 0.22012 Eigenvalues --- 0.22382 0.22493 0.23259 0.23633 0.23781 Eigenvalues --- 0.23869 0.24121 0.24541 0.24634 0.24773 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26664 0.28032 0.29685 0.29772 Eigenvalues --- 0.30112 0.30321 0.32698 0.33377 0.34558 Eigenvalues --- 0.34936 0.34947 0.34974 0.35182 0.35461 Eigenvalues --- 0.35816 0.35927 0.35938 0.35994 0.36014 Eigenvalues --- 0.36052 0.36145 0.36223 0.36328 0.36422 Eigenvalues --- 0.36497 0.39080 0.41303 0.42131 0.42883 Eigenvalues --- 0.43398 0.43705 0.44994 0.45990 0.46249 Eigenvalues --- 0.47310 0.47386 0.47734 0.47980 0.48073 Eigenvalues --- 0.48330 0.48816 0.48893 0.49684 0.52255 Eigenvalues --- 0.53079 0.53566 0.55666 0.56869 0.59660 Eigenvalues --- 0.61753 0.65812 1.28366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.15026376D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64514 0.35486 Iteration 1 RMS(Cart)= 0.03695182 RMS(Int)= 0.00017621 Iteration 2 RMS(Cart)= 0.00043136 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29744 -0.00043 0.00089 -0.00256 -0.00168 3.29577 R2 3.23427 -0.00031 0.00097 -0.00237 -0.00141 3.23286 R3 2.55736 -0.00050 0.00087 -0.00220 -0.00132 2.55604 R4 2.52972 0.00074 -0.00134 0.00326 0.00192 2.53165 R5 2.65649 -0.00019 -0.00162 0.00249 0.00087 2.65736 R6 1.83567 0.00008 0.00006 -0.00000 0.00006 1.83573 R7 2.55232 -0.00081 -0.00079 0.00029 -0.00050 2.55182 R8 2.72802 0.00043 -0.00053 0.00172 0.00119 2.72921 R9 2.53142 0.00011 0.00124 -0.00197 -0.00073 2.53069 R10 2.44567 0.00048 -0.00111 0.00245 0.00134 2.44701 R11 2.59989 -0.00033 -0.00092 0.00110 0.00018 2.60007 R12 2.49493 0.00025 0.00041 -0.00041 -0.00000 2.49493 R13 2.49493 -0.00024 -0.00183 0.00287 0.00104 2.49598 R14 2.55539 -0.00030 -0.00090 0.00112 0.00022 2.55561 R15 2.19091 0.00013 -0.00036 0.00069 0.00033 2.19125 R16 2.93922 -0.00110 -0.00063 -0.00192 -0.00255 2.93667 R17 2.91739 -0.00063 -0.00060 -0.00064 -0.00124 2.91616 R18 2.88497 -0.00010 -0.00011 -0.00006 -0.00017 2.88481 R19 2.88438 -0.00008 -0.00025 0.00022 -0.00002 2.88436 R20 2.83523 -0.00036 -0.00061 0.00022 -0.00039 2.83484 R21 2.06171 -0.00018 0.00054 -0.00132 -0.00078 2.06093 R22 2.05712 -0.00000 0.00020 -0.00035 -0.00015 2.05697 R23 2.05054 0.00039 0.00035 0.00021 0.00056 2.05110 R24 2.62566 -0.00009 -0.00023 0.00027 0.00003 2.62569 R25 2.63191 -0.00010 -0.00039 0.00052 0.00013 2.63204 R26 2.05393 0.00021 -0.00001 0.00046 0.00045 2.05438 R27 2.05746 -0.00012 0.00008 -0.00040 -0.00032 2.05714 R28 2.05685 0.00003 0.00013 -0.00016 -0.00003 2.05681 R29 2.60797 0.00013 -0.00008 0.00033 0.00025 2.60822 R30 2.62226 0.00021 -0.00014 0.00058 0.00044 2.62270 R31 2.04030 -0.00009 0.00011 -0.00038 -0.00027 2.04003 R32 2.58548 0.00024 0.00008 0.00019 0.00027 2.58576 R33 2.77157 -0.00021 -0.00017 -0.00014 -0.00031 2.77126 R34 2.61468 -0.00023 -0.00003 -0.00030 -0.00033 2.61435 R35 2.03891 -0.00004 -0.00012 0.00011 -0.00001 2.03890 R36 2.61264 -0.00016 -0.00006 -0.00013 -0.00020 2.61244 R37 2.04039 -0.00008 -0.00009 0.00000 -0.00009 2.04030 R38 2.03565 -0.00010 0.00003 -0.00024 -0.00022 2.03543 R39 2.03414 -0.00007 -0.00020 0.00020 0.00000 2.03414 R40 2.64297 0.00007 -0.00068 0.00129 0.00061 2.64358 R41 2.64414 -0.00049 -0.00090 0.00075 -0.00015 2.64399 R42 2.03550 -0.00016 -0.00022 0.00006 -0.00016 2.03534 R43 2.60982 0.00021 0.00016 0.00005 0.00021 2.61003 R44 2.04248 -0.00007 0.00035 -0.00075 -0.00040 2.04208 R45 2.61098 0.00025 0.00030 -0.00013 0.00016 2.61115 R46 2.04018 0.00010 0.00037 -0.00042 -0.00005 2.04013 R47 2.64398 -0.00022 -0.00070 0.00087 0.00016 2.64415 R48 2.04155 -0.00006 0.00007 -0.00025 -0.00017 2.04138 R49 2.64144 -0.00006 -0.00046 0.00071 0.00025 2.64169 R50 2.04192 -0.00011 0.00002 -0.00025 -0.00023 2.04169 R51 2.69630 0.00008 0.00073 -0.00112 -0.00039 2.69591 A1 1.55966 -0.00005 -0.00093 0.00138 0.00045 1.56011 A2 1.86652 -0.00034 -0.00024 -0.00116 -0.00139 1.86512 A3 2.09180 0.00000 -0.00050 0.00074 0.00024 2.09205 A4 1.91247 0.00010 -0.00049 0.00092 0.00043 1.91290 A5 2.26979 -0.00011 0.00075 -0.00176 -0.00101 2.26877 A6 1.95522 -0.00039 0.00051 -0.00196 -0.00144 1.95377 A7 1.79203 -0.00082 -0.00159 0.00013 -0.00146 1.79057 A8 1.79502 -0.00130 -0.00202 -0.00063 -0.00264 1.79238 A9 1.87762 -0.00065 -0.00165 0.00017 -0.00149 1.87613 A10 1.89788 0.00010 -0.00062 0.00041 -0.00020 1.89767 A11 1.92505 0.00068 0.00123 0.00334 0.00457 1.92962 A12 1.91732 0.00031 0.00045 -0.00116 -0.00071 1.91661 A13 1.90736 0.00050 0.00050 0.00206 0.00256 1.90991 A14 1.93765 -0.00093 0.00003 -0.00468 -0.00465 1.93300 A15 1.93963 0.00025 -0.00114 0.00280 0.00167 1.94130 A16 1.94818 -0.00025 -0.00141 0.00059 -0.00082 1.94736 A17 1.85175 -0.00005 0.00066 -0.00122 -0.00056 1.85119 A18 1.92350 -0.00007 -0.00093 0.00097 0.00004 1.92354 A19 1.91404 0.00006 0.00230 -0.00215 0.00015 1.91420 A20 1.88444 0.00007 0.00071 -0.00126 -0.00056 1.88388 A21 1.93051 -0.00061 0.00003 -0.00248 -0.00245 1.92806 A22 1.90143 0.00024 0.00106 -0.00048 0.00058 1.90200 A23 1.88348 0.00010 0.00020 -0.00119 -0.00099 1.88249 A24 1.88678 0.00017 -0.00156 0.00383 0.00227 1.88905 A25 1.95469 0.00013 -0.00031 0.00034 0.00003 1.95472 A26 1.90636 -0.00003 0.00064 -0.00004 0.00060 1.90696 A27 2.14276 -0.00131 0.00066 -0.00507 -0.00441 2.13835 A28 2.10737 0.00123 -0.00056 0.00463 0.00406 2.11143 A29 2.03302 0.00008 -0.00010 0.00048 0.00038 2.03340 A30 1.91378 0.00018 -0.00195 0.00422 0.00227 1.91604 A31 1.93099 -0.00002 0.00003 -0.00016 -0.00013 1.93086 A32 1.92210 0.00001 0.00062 -0.00101 -0.00039 1.92171 A33 1.90246 -0.00009 0.00054 -0.00135 -0.00081 1.90165 A34 1.89895 -0.00010 0.00026 -0.00088 -0.00062 1.89832 A35 1.89509 0.00001 0.00053 -0.00089 -0.00036 1.89473 A36 1.98587 0.00028 0.00037 0.00024 0.00062 1.98649 A37 2.11915 -0.00040 0.00028 -0.00170 -0.00142 2.11773 A38 2.17813 0.00012 -0.00069 0.00152 0.00083 2.17896 A39 2.07528 -0.00033 0.00017 -0.00129 -0.00112 2.07416 A40 2.04748 0.00028 -0.00016 0.00111 0.00095 2.04842 A41 2.16040 0.00005 -0.00001 0.00017 0.00016 2.16057 A42 2.12955 -0.00015 -0.00008 -0.00034 -0.00042 2.12913 A43 2.05626 0.00038 -0.00127 0.00385 0.00258 2.05884 A44 2.09738 -0.00023 0.00134 -0.00352 -0.00218 2.09520 A45 1.99969 0.00013 -0.00032 0.00092 0.00060 2.00029 A46 2.07432 -0.00020 -0.00149 0.00198 0.00049 2.07481 A47 2.20915 0.00007 0.00179 -0.00289 -0.00109 2.20806 A48 2.04467 -0.00015 0.00045 -0.00130 -0.00085 2.04383 A49 2.11384 0.00003 0.00024 -0.00036 -0.00012 2.11371 A50 2.12467 0.00012 -0.00069 0.00166 0.00097 2.12564 A51 2.06758 -0.00000 0.00059 -0.00101 -0.00041 2.06716 A52 2.12334 -0.00009 0.00043 -0.00119 -0.00076 2.12258 A53 2.09227 0.00009 -0.00102 0.00220 0.00118 2.09344 A54 1.92426 0.00073 0.00159 -0.00038 0.00121 1.92546 A55 2.13920 -0.00004 -0.00034 0.00089 0.00055 2.13975 A56 2.21973 -0.00069 -0.00125 -0.00051 -0.00177 2.21796 A57 1.92433 0.00003 0.00035 -0.00058 -0.00023 1.92409 A58 2.10923 -0.00013 0.00024 -0.00095 -0.00072 2.10851 A59 2.24962 0.00010 -0.00059 0.00155 0.00096 2.25058 A60 2.06814 -0.00010 0.00030 -0.00082 -0.00052 2.06762 A61 2.08390 -0.00007 0.00056 -0.00118 -0.00062 2.08328 A62 2.13114 0.00018 -0.00086 0.00200 0.00114 2.13228 A63 2.12418 0.00023 0.00155 -0.00197 -0.00042 2.12376 A64 2.08293 -0.00015 -0.00142 0.00203 0.00061 2.08354 A65 2.07607 -0.00009 -0.00014 -0.00005 -0.00019 2.07588 A66 2.00082 0.00129 0.00248 -0.00010 0.00238 2.00320 A67 2.12469 -0.00060 -0.00093 -0.00028 -0.00122 2.12347 A68 2.15766 -0.00069 -0.00154 0.00039 -0.00116 2.15650 A69 2.10785 0.00004 0.00015 -0.00012 0.00004 2.10788 A70 2.09877 0.00000 -0.00048 0.00087 0.00039 2.09915 A71 2.07654 -0.00005 0.00032 -0.00074 -0.00042 2.07611 A72 2.10769 0.00011 -0.00056 0.00128 0.00072 2.10841 A73 2.07233 -0.00000 -0.00133 0.00238 0.00105 2.07338 A74 2.10316 -0.00011 0.00189 -0.00366 -0.00177 2.10139 A75 2.09056 -0.00001 0.00069 -0.00120 -0.00051 2.09005 A76 2.10064 -0.00001 0.00087 -0.00155 -0.00068 2.09996 A77 2.09198 0.00002 -0.00156 0.00274 0.00119 2.09316 A78 2.09050 -0.00001 0.00133 -0.00236 -0.00102 2.08948 A79 2.10128 -0.00002 0.00019 -0.00041 -0.00021 2.10107 A80 2.09140 0.00003 -0.00153 0.00276 0.00124 2.09264 A81 2.09369 -0.00004 -0.00148 0.00244 0.00096 2.09465 A82 2.09357 0.00009 0.00045 -0.00051 -0.00006 2.09351 A83 2.09592 -0.00005 0.00103 -0.00193 -0.00090 2.09502 A84 3.14227 -0.00009 -0.00068 -0.00259 -0.00327 3.13900 A85 3.14123 0.00002 -0.00002 0.00075 0.00073 3.14196 D1 0.00381 0.00005 0.00049 0.00173 0.00222 0.00603 D2 -3.12944 -0.00001 0.00311 -0.00583 -0.00272 -3.13216 D3 -0.00213 -0.00010 -0.00089 -0.00254 -0.00343 -0.00556 D4 3.13349 -0.00002 -0.00070 0.00015 -0.00055 3.13294 D5 -2.88511 0.00029 0.00839 -0.00691 0.00148 -2.88362 D6 -0.80943 0.00035 0.00767 -0.00798 -0.00031 -0.80974 D7 1.31916 -0.00030 0.00808 -0.01140 -0.00332 1.31584 D8 3.02390 0.00004 0.00002 0.00123 0.00126 3.02516 D9 0.01290 0.00014 0.00167 0.00208 0.00375 0.01665 D10 -1.03025 0.00009 0.00250 0.00287 0.00537 -1.02488 D11 1.04131 0.00009 0.00127 0.00578 0.00704 1.04835 D12 3.10918 0.00025 0.00273 0.00479 0.00752 3.11670 D13 1.95037 -0.00001 0.00033 0.00212 0.00245 1.95282 D14 -2.26126 -0.00001 -0.00090 0.00503 0.00412 -2.25713 D15 -0.19338 0.00014 0.00056 0.00403 0.00460 -0.18878 D16 -0.01894 -0.00019 -0.00189 -0.00274 -0.00464 -0.02358 D17 3.12179 0.00003 -0.00216 0.00415 0.00199 3.12378 D18 -3.01245 -0.00009 0.00012 -0.00207 -0.00195 -3.01441 D19 0.12827 0.00013 -0.00015 0.00483 0.00468 0.13295 D20 -0.00435 0.00002 0.00007 -0.00038 -0.00032 -0.00466 D21 3.12858 0.00008 -0.00265 0.00746 0.00481 3.13339 D22 0.00269 -0.00010 -0.00080 -0.00167 -0.00247 0.00021 D23 -3.13104 -0.00008 0.00036 -0.00259 -0.00222 -3.13327 D24 -0.00303 -0.00007 -0.00101 -0.00078 -0.00179 -0.00482 D25 3.13229 -0.00004 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0.00297 1.26053 D44 -0.84344 -0.00036 0.00302 -0.00232 0.00070 -0.84274 D45 -0.83352 0.00006 0.00391 -0.00057 0.00334 -0.83018 D46 -2.91395 0.00002 0.00356 -0.00088 0.00268 -2.91127 D47 1.26823 -0.00014 0.00398 -0.00357 0.00041 1.26864 D48 -3.02942 0.00007 0.01211 -0.01072 0.00140 -3.02802 D49 0.12074 -0.00003 0.01225 -0.01619 -0.00394 0.11680 D50 1.19303 0.00016 0.01309 -0.01415 -0.00106 1.19196 D51 -1.94000 0.00006 0.01323 -0.01963 -0.00641 -1.94641 D52 -0.92451 0.00004 0.01217 -0.01105 0.00112 -0.92338 D53 2.22565 -0.00006 0.01231 -0.01653 -0.00422 2.22143 D54 1.13681 -0.00015 -0.00273 -0.00348 -0.00621 1.13060 D55 -0.96215 -0.00014 -0.00216 -0.00442 -0.00658 -0.96873 D56 -3.05732 -0.00014 -0.00324 -0.00256 -0.00580 -3.06312 D57 -1.03230 0.00005 0.00054 -0.00692 -0.00637 -1.03867 D58 -3.13126 0.00005 0.00110 -0.00785 -0.00675 -3.13801 D59 1.05675 0.00005 0.00003 -0.00599 -0.00596 1.05079 D60 -3.10452 -0.00003 -0.00118 -0.00463 -0.00581 -3.11033 D61 1.07970 -0.00003 -0.00061 -0.00557 -0.00618 1.07352 D62 -1.01548 -0.00003 -0.00169 -0.00371 -0.00540 -1.02087 D63 1.88848 -0.00017 -0.00088 -0.00808 -0.00896 1.87951 D64 -1.24382 -0.00023 0.00204 -0.01650 -0.01446 -1.25829 D65 -2.23053 -0.00008 -0.00401 -0.00336 -0.00737 -2.23790 D66 0.92035 -0.00014 -0.00109 -0.01178 -0.01287 0.90749 D67 -0.14028 -0.00001 -0.00132 -0.00617 -0.00749 -0.14778 D68 3.01060 -0.00007 0.00160 -0.01459 -0.01300 2.99761 D69 0.01099 -0.00001 0.00093 -0.00288 -0.00195 0.00904 D70 -3.13793 -0.00008 0.00038 -0.00402 -0.00363 -3.14157 D71 -3.13883 0.00010 0.00079 0.00240 0.00319 -3.13564 D72 -0.00457 0.00003 0.00025 0.00126 0.00150 -0.00306 D73 3.13500 0.00008 -0.00043 0.00437 0.00395 3.13895 D74 -0.00389 0.00017 0.00068 0.00580 0.00650 0.00261 D75 0.00145 -0.00001 -0.00031 -0.00074 -0.00106 0.00040 D76 -3.13744 0.00008 0.00081 0.00068 0.00149 -3.13595 D77 3.13910 -0.00010 -0.00073 -0.00199 -0.00272 3.13639 D78 -0.00005 -0.00008 -0.00025 -0.00214 -0.00238 -0.00244 D79 0.00473 -0.00003 -0.00019 -0.00085 -0.00104 0.00369 D80 -3.13442 -0.00001 0.00029 -0.00100 -0.00071 -3.13514 D81 0.00121 0.00000 0.00032 -0.00012 0.00020 0.00142 D82 -3.14151 0.00003 0.00018 0.00107 0.00124 -3.14027 D83 3.14004 -0.00010 -0.00082 -0.00157 -0.00238 3.13766 D84 -0.00268 -0.00006 -0.00097 -0.00038 -0.00135 -0.00403 D85 0.00022 0.00014 0.00115 0.00294 0.00409 0.00431 D86 -3.13478 0.00005 0.00093 -0.00002 0.00091 -3.13387 D87 3.13324 0.00011 -0.00014 0.00396 0.00382 3.13706 D88 -0.00177 0.00002 -0.00036 0.00101 0.00065 -0.00111 D89 -3.01319 -0.00005 0.00029 -0.00337 -0.00308 -3.01627 D90 0.13093 -0.00008 0.00040 -0.00512 -0.00472 0.12621 D91 0.13731 -0.00002 0.00163 -0.00443 -0.00281 0.13450 D92 -3.00176 -0.00005 0.00173 -0.00618 -0.00445 -3.00621 D93 3.14143 -0.00001 -0.00035 0.00042 0.00007 3.14150 D94 -0.00177 0.00001 0.00020 -0.00010 0.00009 -0.00167 D95 -0.00262 -0.00003 -0.00083 0.00057 -0.00027 -0.00288 D96 3.13737 -0.00001 -0.00029 0.00004 -0.00024 3.13713 D97 3.13892 0.00002 0.00029 0.00004 0.00033 3.13924 D98 -0.00106 -0.00000 -0.00027 0.00057 0.00030 -0.00076 D99 -0.00157 -0.00001 0.00043 -0.00112 -0.00069 -0.00226 D100 -3.14155 -0.00003 -0.00012 -0.00060 -0.00071 3.14093 D101 -3.13383 -0.00004 0.00028 -0.00212 -0.00184 -3.13567 D102 0.01687 -0.00003 0.00088 -0.00287 -0.00199 0.01488 D103 0.00525 -0.00001 0.00017 -0.00038 -0.00020 0.00504 D104 -3.12724 0.00000 0.00077 -0.00113 -0.00036 -3.12760 D105 3.13509 0.00004 -0.00039 0.00225 0.00187 3.13696 D106 -0.00332 0.00003 -0.00043 0.00176 0.00134 -0.00199 D107 -0.00404 0.00000 -0.00029 0.00056 0.00027 -0.00377 D108 3.14073 -0.00001 -0.00033 0.00007 -0.00026 3.14047 D109 -0.00292 0.00000 0.00005 -0.00013 -0.00008 -0.00300 D110 -3.14011 0.00001 0.00022 -0.00005 0.00017 -3.13994 D111 3.12968 -0.00001 -0.00054 0.00062 0.00008 3.12976 D112 -0.00751 0.00000 -0.00037 0.00070 0.00033 -0.00718 D113 0.00054 0.00000 0.00017 -0.00023 -0.00006 0.00048 D114 -3.13916 -0.00001 -0.00002 -0.00040 -0.00041 -3.13957 D115 3.13889 0.00002 0.00021 0.00028 0.00049 3.13938 D116 -0.00080 0.00000 0.00002 0.00011 0.00013 -0.00067 D117 -0.00067 0.00001 -0.00017 0.00046 0.00029 -0.00038 D118 -3.14087 0.00002 0.00004 0.00065 0.00069 -3.14017 D119 3.13655 -0.00001 -0.00033 0.00037 0.00004 3.13658 D120 -0.00365 0.00001 -0.00012 0.00056 0.00044 -0.00322 D121 0.00185 -0.00001 0.00006 -0.00028 -0.00022 0.00163 D122 -3.14114 -0.00002 -0.00015 -0.00047 -0.00062 3.14142 D123 3.14156 0.00001 0.00025 -0.00012 0.00013 -3.14150 D124 -0.00143 -0.00001 0.00004 -0.00031 -0.00027 -0.00170 Item Value Threshold Converged? Maximum Force 0.001315 0.000002 NO RMS Force 0.000285 0.000001 NO Maximum Displacement 0.173148 0.000006 NO RMS Displacement 0.036997 0.000004 NO Predicted change in Energy=-5.799970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735868 -1.626343 2.590314 2 9 0 -3.533849 -0.884068 1.753966 3 9 0 -6.948081 -0.939469 -1.437835 4 8 0 -0.789063 0.276397 -1.258486 5 7 0 -2.140369 1.986734 0.769960 6 7 0 1.553101 -1.051926 0.235619 7 7 0 -1.935926 2.719783 -0.345533 8 7 0 -3.744777 3.467395 0.766919 9 7 0 8.635560 0.869985 -1.694541 10 6 0 -1.498122 -0.200189 -0.141550 11 6 0 -0.872521 -1.564381 0.261653 12 6 0 -1.339354 0.810052 1.014114 13 6 0 -2.971640 -0.399582 -0.487113 14 6 0 -0.786535 -2.508153 -0.934845 15 6 0 0.482267 -1.388351 0.881296 16 6 0 -3.923663 -0.736560 0.467184 17 6 0 -3.427424 -0.252921 -1.795045 18 6 0 2.645778 -0.956606 1.066324 19 6 0 -5.261616 -0.923087 0.184222 20 6 0 -4.761461 -0.432242 -2.133247 21 6 0 -3.229028 2.434484 1.408515 22 6 0 2.387216 -1.231126 2.381655 23 6 0 -5.655416 -0.764664 -1.132502 24 6 0 3.940011 -0.573390 0.493011 25 6 0 -2.922443 3.595970 -0.298980 26 6 0 5.116139 -0.601475 1.249922 27 6 0 4.005143 -0.167602 -0.844407 28 6 0 6.324087 -0.229887 0.692772 29 6 0 5.208110 0.204954 -1.413027 30 6 0 6.375896 0.176474 -0.645140 31 6 0 7.621608 0.559519 -1.225408 32 1 0 -1.534855 -1.988635 1.017116 33 1 0 -0.291870 1.100500 1.071118 34 1 0 -1.646733 0.389879 1.966509 35 1 0 -0.102035 -2.102005 -1.675358 36 1 0 -1.765860 -2.637947 -1.392130 37 1 0 -0.420637 -3.482740 -0.617111 38 1 0 -1.017720 1.215291 -1.357818 39 1 0 -2.706496 0.003497 -2.556563 40 1 0 -5.965318 -1.178664 0.961136 41 1 0 -5.107988 -0.318195 -3.149427 42 1 0 -3.593110 1.987380 2.318294 43 1 0 3.061679 -1.219934 3.220500 44 1 0 -3.044335 4.351006 -1.057340 45 1 0 5.092756 -0.923683 2.281125 46 1 0 3.096258 -0.147800 -1.426691 47 1 0 7.228091 -0.255815 1.283577 48 1 0 5.250277 0.518959 -2.445944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413722 0.000000 3 F 8.702922 4.674146 0.000000 4 O 4.556215 4.237381 6.280445 0.000000 5 N 4.963946 3.339395 6.045751 2.977561 0.000000 6 N 2.557814 5.311367 8.665055 3.079370 4.812556 7 N 5.886127 4.466429 6.301186 2.849371 1.350363 8 N 7.024750 4.466987 5.877291 4.798018 2.183229 9 N 9.327206 12.769629 15.690439 9.453360 11.110426 10 C 3.806273 2.864412 5.650570 1.406216 2.454784 11 C 2.830799 3.126099 6.339653 2.388775 3.804765 12 C 3.567488 2.869361 6.366372 2.398398 1.444236 13 C 4.972034 2.360772 4.124007 2.411556 2.822365 14 C 3.939803 4.173140 6.377963 2.803296 4.994321 15 C 1.744046 4.140658 7.796790 2.994383 4.275724 16 C 5.197175 1.352599 3.580135 3.718835 3.269272 17 C 6.200860 3.606266 3.604715 2.743906 3.640303 18 C 2.533545 6.218192 9.915303 4.327028 5.626570 19 C 6.500282 2.334694 2.339979 4.850143 4.307241 20 C 7.345647 4.101415 2.349932 4.128840 4.598932 21 C 5.797186 3.350379 5.772055 4.209948 1.339183 22 C 1.710755 5.964349 10.090656 5.060829 5.783702 23 C 7.446500 3.584272 1.339689 4.978059 4.852330 24 C 3.971639 7.585850 11.064029 5.114101 6.603178 25 C 7.000272 4.965797 6.170329 4.060977 2.084205 26 C 4.694015 8.669269 12.364614 6.475661 7.719204 27 C 4.961189 8.006327 10.996410 4.832495 6.709297 28 C 6.064564 9.936447 13.460810 7.393283 8.750222 29 C 6.275456 9.361500 12.209967 5.999590 7.870218 30 C 6.747461 10.251025 13.394105 7.191858 8.820789 31 C 8.170137 11.636358 14.648137 8.415500 10.065517 32 H 2.786107 2.399791 6.035772 3.296201 4.028808 33 H 3.286316 3.862023 7.400099 2.520595 2.071970 34 H 3.182935 2.286771 6.439023 3.339022 2.055566 35 H 4.373133 5.002098 6.948110 2.510494 5.181908 36 H 4.810598 4.012456 5.453652 3.076588 5.118844 37 H 3.882176 4.697573 7.053321 3.831215 5.898863 38 H 5.170852 4.519006 6.310196 0.971429 2.526441 39 H 6.402858 4.478052 4.486845 2.331529 3.914011 40 H 6.910900 2.574375 2.603478 5.817004 4.968554 41 H 8.294971 5.180868 2.588719 4.752085 5.429645 42 H 5.645622 2.926976 5.825014 4.856284 2.123157 43 H 2.443705 6.764947 11.044185 6.093318 6.584009 44 H 7.957639 5.962303 6.585828 4.661454 3.121852 45 H 4.424002 8.642788 12.602089 6.968847 7.941804 46 H 4.888134 7.390331 10.075495 3.912027 6.066611 47 H 6.762756 10.790520 14.451204 8.427342 9.646807 48 H 7.095499 9.837104 12.326526 6.159751 8.192561 6 7 8 9 10 6 N 0.000000 7 N 5.170767 0.000000 8 N 6.983842 2.251314 0.000000 9 N 7.588181 10.816557 12.887129 0.000000 10 C 3.190247 2.959648 4.395901 10.307695 0.000000 11 C 2.479300 4.455734 5.815833 10.007819 1.554017 12 C 3.526940 2.419010 3.592860 10.336310 1.543163 13 C 4.628301 3.289860 4.138097 11.738687 1.526573 14 C 2.994074 5.385137 6.881451 10.038169 2.542120 15 C 1.294900 4.922350 6.438886 8.843710 2.525844 16 C 5.490722 4.069142 4.218421 12.844771 2.557636 17 C 5.437613 3.628032 4.528258 12.115552 2.541462 18 C 1.375900 6.041622 7.778215 6.843705 4.382127 19 C 6.816128 4.960982 4.681523 14.137763 3.846114 20 C 6.772682 4.595088 4.965055 13.467310 3.830155 21 C 6.033200 2.197770 1.320813 12.363053 3.512868 22 C 2.309400 6.460402 7.892072 7.750603 4.746077 23 C 7.342819 5.157063 5.016838 14.395137 4.310883 24 C 2.447977 6.787841 8.686711 5.377443 5.487736 25 C 6.474506 1.320260 1.352370 11.956841 4.057622 26 C 3.731884 7.956623 9.762419 4.818857 6.770944 27 C 2.821524 6.624362 8.710387 4.820796 5.548062 28 C 4.862823 8.832126 10.726482 3.500271 7.866634 29 C 4.202009 7.648605 9.774962 3.502703 6.837715 30 C 5.054113 8.697389 10.735553 2.586171 7.899091 31 C 6.446560 9.838058 11.900413 1.159558 9.215279 32 H 3.320186 4.918015 5.891911 10.906977 2.131290 33 H 2.955488 2.707748 4.197297 9.348851 2.148814 34 H 3.913275 3.295091 3.913043 10.925171 2.194124 35 H 2.737512 5.327403 7.088899 9.229229 2.813987 36 H 4.022503 5.461644 6.771470 10.981192 2.752871 37 H 3.245249 6.390708 7.827504 10.105532 3.487445 38 H 3.780005 2.032565 4.125933 9.665322 1.927091 39 H 5.201381 3.586174 4.911431 11.407722 2.708125 40 H 7.554407 5.756845 5.153094 14.981162 4.704165 41 H 7.507796 5.210864 5.614873 13.871322 4.700253 42 H 6.329171 3.221591 2.149467 12.918661 3.901957 43 H 3.348663 7.294794 8.620844 7.719686 5.756305 44 H 7.211091 2.096695 2.144600 12.204241 4.893140 45 H 4.090195 8.341255 9.983805 5.619130 7.059211 46 H 2.441731 5.891928 8.042470 5.638395 4.771023 47 H 5.825592 9.771765 11.598839 3.481031 8.841995 48 H 4.829863 7.803645 9.996338 3.485393 7.167168 11 12 13 14 15 11 C 0.000000 12 C 2.534179 0.000000 13 C 2.514698 2.526114 0.000000 14 C 1.526338 3.887741 3.069401 0.000000 15 C 1.500132 2.858132 3.844435 2.482375 0.000000 16 C 3.168123 3.061013 1.389455 3.865980 4.473091 17 C 3.532345 3.658048 1.392815 3.577752 4.872134 18 C 3.659961 4.359482 5.854812 4.265296 2.213915 19 C 4.436373 4.367680 2.443100 4.877612 5.804703 20 C 4.705437 4.812483 2.431930 4.641725 6.123586 21 C 4.781144 2.522935 3.419296 5.990557 5.354040 22 C 3.902737 4.463619 6.135033 4.764731 2.429943 23 C 5.045721 5.071103 2.784325 5.175406 6.489648 24 C 4.918949 5.482440 6.982963 5.303048 3.573643 25 C 5.580835 3.462908 4.000281 6.498211 6.150493 26 C 6.145561 6.612216 8.274673 6.576488 4.714640 27 C 5.192877 5.742260 6.989776 5.333529 4.108398 28 C 7.331978 7.740352 9.371844 7.642027 5.958560 29 C 6.550510 7.009026 8.254156 6.597377 5.489639 30 C 7.509487 7.917046 9.366602 7.654513 6.285980 31 C 8.881021 9.239970 10.662169 8.954993 7.694322 32 H 1.090598 2.805509 2.617661 2.154074 2.108927 33 H 2.844992 1.088500 3.443762 4.158240 2.613369 34 H 2.706487 1.085396 2.898083 4.190035 2.978663 35 H 2.152834 4.152624 3.541864 1.087132 2.717939 36 H 2.164624 4.226182 2.698748 1.088592 3.432788 37 H 2.157898 4.683267 4.003796 1.088419 2.728905 38 H 3.220302 2.427700 2.680251 3.754516 3.747339 39 H 3.709992 3.907600 2.124946 3.553112 4.891250 40 H 5.155059 5.035608 3.415626 5.672925 6.451488 41 H 5.579214 5.728055 3.414458 5.326842 6.974448 42 H 4.924062 2.857693 3.735522 6.218489 5.483541 43 H 4.934708 5.325229 7.128836 5.808197 3.486201 44 H 6.438037 4.442549 4.785240 7.222239 7.009668 45 H 6.330347 6.781090 8.542382 6.886150 4.840665 46 H 4.539649 5.152636 6.145371 4.570477 3.701178 47 H 8.269014 8.637696 10.353286 8.615605 6.852051 48 H 7.011423 7.448488 8.501803 6.920255 6.119010 16 17 18 19 20 16 C 0.000000 17 C 2.365975 0.000000 18 C 6.600375 6.750288 0.000000 19 C 1.380209 2.780446 7.956513 0.000000 20 C 2.748955 1.387873 8.085753 2.421104 0.000000 21 C 3.379962 4.186204 6.791902 4.111397 4.807343 22 C 6.613395 7.225769 1.368323 7.964184 8.492711 23 C 2.357701 2.380083 8.589616 1.383452 1.382443 24 C 7.865410 7.721205 1.466486 9.213446 9.090257 25 C 4.512235 4.160189 7.320867 5.111466 4.793017 26 C 9.074633 9.076661 2.502501 10.437286 10.442292 27 C 8.056672 7.493600 2.474125 9.354232 8.864790 28 C 10.262748 10.063882 3.767972 11.617558 11.441884 29 C 9.370749 8.656098 3.749927 10.650767 10.015842 30 C 10.399607 9.879865 4.257553 11.718727 11.252810 31 C 11.740442 11.093496 5.684149 13.044640 12.455848 32 H 2.752548 3.808250 4.306414 3.964574 4.770548 33 H 4.114542 4.458513 3.586291 5.438737 5.709159 34 H 2.949789 4.211097 4.587920 4.238844 5.213963 35 H 4.589092 3.806789 4.047127 5.609737 4.970716 36 H 3.424680 2.934534 5.322918 4.200707 3.793154 37 H 4.581309 4.567278 4.314882 5.534351 5.517876 38 H 3.947767 2.855431 4.900492 4.996118 4.163082 39 H 3.342488 1.079536 6.534060 3.859935 2.142883 40 H 2.146578 3.859331 8.614601 1.078940 3.403178 41 H 3.828515 2.159377 8.848786 3.391565 1.079681 42 H 3.309944 4.686785 7.011292 3.976052 5.199599 43 H 7.523922 8.258284 2.209703 8.864780 9.512338 44 H 5.383374 4.678365 8.065859 5.854388 5.194763 45 H 9.198979 9.468819 2.732128 10.564564 10.808968 46 H 7.294703 6.534918 2.659366 8.546939 7.894547 47 H 11.191928 11.091344 4.640679 12.555740 12.468167 48 H 9.706896 8.736245 4.614839 10.931476 10.061683 21 22 23 24 25 21 C 0.000000 22 C 6.776865 0.000000 23 C 4.751703 8.789244 0.000000 24 C 7.828191 2.531948 9.734018 0.000000 25 C 2.087722 7.660231 5.213351 8.068711 0.000000 26 C 8.881667 3.020646 11.033086 1.398921 9.199807 27 C 8.011226 3.762479 9.683279 1.399141 7.902748 28 C 9.943498 4.399290 12.129555 2.416964 10.055798 29 C 9.171543 4.941597 10.910319 2.418032 8.879527 30 C 10.078228 5.201191 12.077903 2.791276 9.913218 31 C 11.322073 6.604254 13.343218 4.217891 11.011599 32 H 4.752620 4.221188 4.806036 5.679064 5.902993 33 H 3.243494 3.785695 6.091175 4.587475 3.876140 34 H 2.644886 4.367236 5.196766 5.857542 4.127820 35 H 6.314118 4.838817 5.737875 4.834938 6.505077 36 H 5.976122 5.785208 4.324956 6.353985 6.433847 37 H 6.855929 4.684698 5.920851 5.358352 7.514544 38 H 3.745520 5.618025 5.047694 5.586059 3.227498 39 H 4.680233 7.201124 3.363651 7.335445 4.248433 40 H 4.554368 8.472630 2.156561 9.934840 5.800354 41 H 5.646465 9.359722 2.137053 9.756986 5.312470 42 H 1.077105 6.791693 4.871843 8.163156 3.144436 43 H 7.497403 1.076423 9.754160 2.937462 8.449224 44 H 3.128516 8.514025 5.743995 8.685296 1.077055 45 H 9.016142 2.724807 11.278357 2.156125 9.556548 46 H 7.397015 4.022416 8.778318 2.139697 7.177208 47 H 10.798364 5.058763 13.117970 3.396663 10.971512 48 H 9.509191 5.879254 11.059248 3.398159 8.992820 26 27 28 29 30 26 C 0.000000 27 C 2.410140 0.000000 28 C 1.381170 2.782858 0.000000 29 C 2.783898 1.381759 2.422578 0.000000 30 C 2.404881 2.403865 1.399222 1.397922 0.000000 31 C 3.708441 3.708461 2.446659 2.446607 1.426616 32 H 6.798098 6.121521 8.059861 7.495667 8.368439 33 H 5.672323 4.872539 6.758990 6.101046 6.946831 34 H 6.872607 6.336856 8.095708 7.644890 8.439718 35 H 6.167512 4.615334 7.099853 5.795561 6.943804 36 H 7.647848 6.301356 8.694413 7.531188 8.646800 37 H 6.514859 5.534377 7.601851 6.776088 7.719034 38 H 6.908341 5.234992 7.758582 6.307519 7.500174 39 H 8.720604 6.928697 9.600212 7.999328 9.282957 40 H 11.100236 10.182943 12.328896 11.506370 12.518869 41 H 11.134060 9.401327 12.060789 10.474285 11.764172 42 H 9.148476 8.507648 10.291229 9.724263 10.556629 43 H 2.913156 4.303603 4.244161 5.301608 5.279883 44 H 9.820584 8.376055 10.574252 9.242246 10.312002 45 H 1.080622 3.394629 2.126121 3.864439 3.379322 46 H 3.383785 1.079592 3.862349 2.141155 3.387035 47 H 2.140316 3.863094 1.080253 3.400633 2.152454 48 H 3.864297 2.141646 3.400791 1.080414 2.151095 31 32 33 34 35 31 C 0.000000 32 H 9.765389 0.000000 33 H 8.257713 3.330268 0.000000 34 H 9.804043 2.563434 1.772671 0.000000 35 H 8.181738 3.052088 4.223174 4.675336 0.000000 36 H 9.918475 2.505880 4.713409 4.523536 1.770809 37 H 9.021507 2.478816 4.885978 4.814102 1.768565 38 H 8.665192 4.021553 2.537670 3.482545 3.455975 39 H 10.428368 4.255880 4.493763 4.661606 3.463073 40 H 13.871078 4.504241 6.115121 4.703326 6.494747 41 H 12.904063 5.737398 6.559016 6.217271 5.514927 42 H 11.847637 4.662422 3.638708 2.542469 6.697755 43 H 6.612527 5.154990 4.609831 5.131582 5.895469 44 H 11.321040 6.839075 4.761532 5.175662 7.119018 45 H 4.570640 6.830598 5.878403 6.873510 6.635364 46 H 4.584715 5.550502 4.390525 5.856524 3.756305 47 H 2.667326 8.936604 7.644249 8.924451 8.117541 48 H 2.667314 8.019903 6.589637 8.188722 6.009202 36 37 38 39 40 36 H 0.000000 37 H 1.767471 0.000000 38 H 3.925345 4.793397 0.000000 39 H 3.036104 4.597877 2.399458 0.000000 40 H 5.030190 6.208310 5.965509 4.938788 0.000000 41 H 4.431610 6.196631 4.721412 2.494422 4.286274 42 H 6.204816 6.971614 4.554400 5.337238 4.182474 43 H 6.825851 5.654562 6.597940 8.254882 9.305541 44 H 7.112809 8.273159 3.745686 4.611143 6.571425 45 H 7.966939 6.733947 7.426643 9.224489 11.139496 46 H 5.462803 4.913837 4.334464 5.913666 9.427436 47 H 9.681173 8.516378 8.782626 10.654104 13.229575 48 H 7.765486 7.177569 6.399741 7.974219 11.843973 41 42 43 44 45 41 H 0.000000 42 H 6.124255 0.000000 43 H 10.398680 7.442248 0.000000 44 H 5.516967 4.157257 9.306916 0.000000 45 H 11.572065 9.160783 2.257314 10.255727 0.000000 46 H 8.384897 7.958112 4.769387 7.621191 4.282043 47 H 13.108557 11.099593 4.694698 11.498932 2.449655 48 H 10.415824 10.151834 6.318410 9.241937 4.944816 46 47 48 46 H 0.000000 47 H 4.942597 0.000000 48 H 2.474519 4.292010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899667 0.0625906 0.0604321 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.6872685456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.6474249889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.001896 -0.000318 0.005166 Rot= 1.000000 0.000441 -0.000148 0.000256 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2598 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3415 3113. Error on total polarization charges = 0.00934 SCF Done: E(RPW6B95D3) = -1797.55678127 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 -0.000194664 0.000083596 -0.000101149 2 9 -0.000176986 -0.000116557 0.000057309 3 9 -0.000008873 -0.000022636 0.000018034 4 8 -0.000114781 -0.000404902 0.000218460 5 7 -0.000029343 0.000332456 -0.000248177 6 7 0.000174727 0.000100205 0.000090695 7 7 0.000279785 -0.000181004 -0.000011781 8 7 -0.000283552 0.000025095 -0.000006124 9 7 -0.000293804 -0.000037637 0.000035773 10 6 -0.000004572 -0.000355516 0.000166074 11 6 0.000089461 0.000208725 -0.000252319 12 6 -0.000011651 0.000222679 -0.000177006 13 6 0.000158647 0.000055308 -0.000754672 14 6 0.000086299 0.000271496 0.000038417 15 6 0.000270105 -0.000350237 0.000079682 16 6 -0.000076171 -0.000053714 0.000160248 17 6 0.000335064 0.000012250 0.000528591 18 6 -0.000154381 0.000177498 -0.000315849 19 6 -0.000110358 -0.000021917 -0.000131773 20 6 -0.000207798 -0.000049244 0.000070645 21 6 0.000340234 0.000473403 -0.000370448 22 6 0.000042025 -0.000173507 0.000087635 23 6 0.000138233 0.000075724 0.000000177 24 6 -0.000030673 0.000054691 -0.000269694 25 6 -0.000213808 -0.000399480 0.000663418 26 6 -0.000133517 0.000092260 -0.000270022 27 6 -0.000152083 -0.000200121 0.000471421 28 6 -0.000145410 0.000057190 -0.000310871 29 6 0.000211577 -0.000047351 0.000308283 30 6 -0.000027780 -0.000005973 0.000073304 31 6 0.000591521 0.000079215 -0.000043095 32 1 0.000084462 -0.000133018 0.000016038 33 1 0.000009029 -0.000006986 0.000009206 34 1 -0.000065919 0.000048120 0.000032480 35 1 -0.000035385 0.000031673 0.000077557 36 1 -0.000167346 0.000065590 -0.000032241 37 1 0.000024781 -0.000038810 0.000010554 38 1 -0.000023619 0.000064735 0.000083628 39 1 0.000094829 -0.000032857 -0.000062329 40 1 0.000016856 0.000000511 -0.000057282 41 1 0.000003498 0.000008791 0.000071062 42 1 -0.000120321 0.000117462 0.000007948 43 1 -0.000072800 0.000015348 -0.000066283 44 1 -0.000024755 -0.000014650 0.000062290 45 1 -0.000027875 -0.000023372 0.000064841 46 1 -0.000163864 -0.000043913 0.000025849 47 1 0.000051186 0.000038097 -0.000100896 48 1 0.000069772 0.000001279 0.000052392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754672 RMS 0.000190272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578078 RMS 0.000158815 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.29D-05 DEPred=-5.80D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 8.4853D-01 2.7630D-01 Trust test= 7.40D-01 RLast= 9.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00309 0.00370 0.00438 0.00761 Eigenvalues --- 0.01088 0.01194 0.01320 0.01456 0.01657 Eigenvalues --- 0.01720 0.01735 0.01749 0.01786 0.01840 Eigenvalues --- 0.02030 0.02114 0.02121 0.02182 0.02189 Eigenvalues --- 0.02201 0.02224 0.02224 0.02227 0.02234 Eigenvalues --- 0.02256 0.02261 0.02282 0.02285 0.02293 Eigenvalues --- 0.02314 0.02319 0.02330 0.02347 0.02414 Eigenvalues --- 0.02524 0.02573 0.02600 0.03966 0.04472 Eigenvalues --- 0.04803 0.05355 0.05473 0.05681 0.05745 Eigenvalues --- 0.05838 0.06452 0.07552 0.09124 0.12637 Eigenvalues --- 0.14536 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 0.16125 0.16726 Eigenvalues --- 0.16931 0.17229 0.18584 0.21984 0.22169 Eigenvalues --- 0.22319 0.22567 0.23284 0.23639 0.23832 Eigenvalues --- 0.23934 0.24229 0.24618 0.24748 0.24849 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26317 0.27008 0.27854 0.29448 0.29754 Eigenvalues --- 0.29990 0.30781 0.32582 0.33408 0.34547 Eigenvalues --- 0.34941 0.34973 0.35009 0.35213 0.35454 Eigenvalues --- 0.35824 0.35921 0.35937 0.35998 0.36037 Eigenvalues --- 0.36067 0.36148 0.36194 0.36326 0.36406 Eigenvalues --- 0.36487 0.38916 0.41396 0.42135 0.42889 Eigenvalues --- 0.43459 0.43789 0.45095 0.45961 0.46557 Eigenvalues --- 0.47301 0.47461 0.47963 0.47981 0.48318 Eigenvalues --- 0.48406 0.48815 0.48996 0.50121 0.52133 Eigenvalues --- 0.53069 0.53493 0.55556 0.57024 0.60113 Eigenvalues --- 0.61983 0.65627 1.28611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.98767455D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11966 0.18630 -0.30597 Iteration 1 RMS(Cart)= 0.01858269 RMS(Int)= 0.00006417 Iteration 2 RMS(Cart)= 0.00013858 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00020 -0.00097 -0.00016 -0.00113 3.29464 R2 3.23286 0.00006 -0.00100 0.00055 -0.00045 3.23241 R3 2.55604 0.00002 -0.00091 0.00038 -0.00054 2.55550 R4 2.53165 0.00001 0.00138 -0.00056 0.00083 2.53247 R5 2.65736 -0.00042 0.00150 -0.00166 -0.00016 2.65720 R6 1.83573 0.00006 -0.00005 0.00014 0.00009 1.83582 R7 2.55182 -0.00036 0.00062 -0.00114 -0.00052 2.55130 R8 2.72921 0.00031 0.00060 0.00042 0.00102 2.73023 R9 2.53069 0.00012 -0.00115 0.00091 -0.00024 2.53045 R10 2.44701 -0.00003 0.00112 -0.00057 0.00055 2.44755 R11 2.60007 -0.00035 0.00082 -0.00114 -0.00032 2.59975 R12 2.49493 0.00018 -0.00035 0.00052 0.00016 2.49509 R13 2.49598 -0.00036 0.00170 -0.00155 0.00015 2.49613 R14 2.55561 -0.00033 0.00080 -0.00106 -0.00026 2.55535 R15 2.19125 -0.00028 0.00035 -0.00034 0.00001 2.19125 R16 2.93667 -0.00023 0.00024 -0.00163 -0.00140 2.93527 R17 2.91616 0.00035 0.00037 0.00010 0.00047 2.91662 R18 2.88481 -0.00012 0.00007 -0.00040 -0.00032 2.88448 R19 2.88436 -0.00029 0.00021 -0.00086 -0.00065 2.88371 R20 2.83484 -0.00009 0.00048 -0.00073 -0.00026 2.83458 R21 2.06093 0.00001 -0.00056 0.00025 -0.00031 2.06063 R22 2.05697 0.00001 -0.00019 0.00013 -0.00006 2.05691 R23 2.05110 0.00003 -0.00023 0.00045 0.00021 2.05131 R24 2.62569 0.00041 0.00020 0.00044 0.00065 2.62634 R25 2.63204 -0.00052 0.00036 -0.00102 -0.00066 2.63138 R26 2.05438 -0.00007 0.00006 -0.00003 0.00003 2.05441 R27 2.05714 0.00016 -0.00010 0.00029 0.00018 2.05732 R28 2.05681 0.00005 -0.00011 0.00018 0.00007 2.05688 R29 2.60822 0.00006 0.00010 0.00010 0.00019 2.60841 R30 2.62270 0.00011 0.00017 0.00014 0.00031 2.62301 R31 2.04003 0.00010 -0.00013 0.00021 0.00008 2.04011 R32 2.58576 0.00014 -0.00004 0.00032 0.00028 2.58604 R33 2.77126 -0.00007 0.00011 -0.00034 -0.00023 2.77103 R34 2.61435 -0.00019 -0.00001 -0.00038 -0.00039 2.61396 R35 2.03890 -0.00005 0.00010 -0.00019 -0.00009 2.03881 R36 2.61244 -0.00020 0.00003 -0.00039 -0.00036 2.61208 R37 2.04030 -0.00007 0.00007 -0.00022 -0.00015 2.04015 R38 2.03543 -0.00001 -0.00005 -0.00004 -0.00009 2.03534 R39 2.03414 -0.00010 0.00017 -0.00033 -0.00016 2.03399 R40 2.64358 -0.00015 0.00066 -0.00060 0.00006 2.64364 R41 2.64399 -0.00055 0.00076 -0.00153 -0.00077 2.64322 R42 2.03534 -0.00005 0.00017 -0.00030 -0.00012 2.03522 R43 2.61003 0.00012 -0.00011 0.00033 0.00022 2.61025 R44 2.04208 0.00007 -0.00035 0.00030 -0.00005 2.04203 R45 2.61115 0.00029 -0.00024 0.00068 0.00044 2.61159 R46 2.04013 0.00012 -0.00032 0.00050 0.00018 2.04031 R47 2.64415 -0.00040 0.00062 -0.00108 -0.00046 2.64369 R48 2.04138 -0.00001 -0.00008 -0.00001 -0.00009 2.04129 R49 2.64169 -0.00015 0.00043 -0.00050 -0.00007 2.64162 R50 2.04169 -0.00005 -0.00004 -0.00013 -0.00017 2.04151 R51 2.69591 0.00027 -0.00068 0.00091 0.00024 2.69615 A1 1.56011 -0.00014 0.00085 -0.00093 -0.00007 1.56004 A2 1.86512 -0.00014 0.00004 -0.00109 -0.00106 1.86407 A3 2.09205 0.00001 0.00046 -0.00028 0.00018 2.09223 A4 1.91290 -0.00007 0.00048 -0.00044 0.00004 1.91293 A5 2.26877 0.00006 -0.00077 0.00050 -0.00027 2.26851 A6 1.95377 -0.00002 -0.00062 -0.00007 -0.00068 1.95309 A7 1.79057 -0.00030 0.00119 -0.00231 -0.00112 1.78945 A8 1.79238 -0.00040 0.00142 -0.00341 -0.00198 1.79040 A9 1.87613 -0.00028 0.00125 -0.00421 -0.00296 1.87317 A10 1.89767 -0.00016 0.00051 -0.00182 -0.00131 1.89636 A11 1.92962 -0.00002 -0.00052 0.00005 -0.00046 1.92916 A12 1.91661 0.00051 -0.00048 0.00371 0.00323 1.91985 A13 1.90991 -0.00011 -0.00013 0.00145 0.00132 1.91123 A14 1.93300 0.00006 -0.00058 0.00070 0.00011 1.93311 A15 1.94130 -0.00044 0.00118 -0.00272 -0.00154 1.93976 A16 1.94736 0.00025 0.00112 -0.00061 0.00050 1.94787 A17 1.85119 0.00016 -0.00064 0.00189 0.00125 1.85244 A18 1.92354 0.00003 0.00081 -0.00128 -0.00048 1.92306 A19 1.91420 0.00007 -0.00197 0.00175 -0.00021 1.91399 A20 1.88388 -0.00006 -0.00068 0.00127 0.00059 1.88447 A21 1.92806 0.00025 -0.00032 0.00026 -0.00006 1.92800 A22 1.90200 -0.00008 -0.00084 0.00030 -0.00054 1.90146 A23 1.88249 -0.00012 -0.00029 -0.00018 -0.00047 1.88202 A24 1.88905 -0.00013 0.00161 -0.00145 0.00016 1.88922 A25 1.95472 0.00004 0.00027 0.00050 0.00076 1.95549 A26 1.90696 0.00004 -0.00048 0.00059 0.00011 1.90707 A27 2.13835 0.00058 -0.00110 0.00102 -0.00008 2.13827 A28 2.11143 -0.00056 0.00097 -0.00100 -0.00003 2.11140 A29 2.03340 -0.00002 0.00013 -0.00002 0.00011 2.03351 A30 1.91604 -0.00008 0.00195 -0.00135 0.00060 1.91665 A31 1.93086 -0.00011 -0.00004 -0.00053 -0.00057 1.93029 A32 1.92171 0.00004 -0.00058 0.00065 0.00007 1.92178 A33 1.90165 0.00007 -0.00056 0.00032 -0.00025 1.90140 A34 1.89832 0.00003 -0.00030 0.00027 -0.00003 1.89829 A35 1.89473 0.00006 -0.00050 0.00068 0.00018 1.89491 A36 1.98649 0.00017 -0.00025 0.00086 0.00061 1.98710 A37 2.11773 -0.00000 -0.00041 -0.00011 -0.00053 2.11720 A38 2.17896 -0.00017 0.00069 -0.00077 -0.00009 2.17888 A39 2.07416 0.00032 -0.00028 0.00071 0.00044 2.07460 A40 2.04842 -0.00020 0.00025 -0.00048 -0.00023 2.04819 A41 2.16057 -0.00012 0.00003 -0.00023 -0.00020 2.16037 A42 2.12913 0.00006 0.00002 -0.00002 -0.00000 2.12913 A43 2.05884 -0.00006 0.00140 -0.00053 0.00087 2.05971 A44 2.09520 -0.00000 -0.00142 0.00055 -0.00087 2.09434 A45 2.00029 -0.00004 0.00035 -0.00022 0.00012 2.00041 A46 2.07481 -0.00010 0.00134 -0.00128 0.00006 2.07487 A47 2.20806 0.00014 -0.00168 0.00150 -0.00018 2.20788 A48 2.04383 0.00003 -0.00049 0.00029 -0.00021 2.04362 A49 2.11371 0.00001 -0.00022 0.00019 -0.00003 2.11368 A50 2.12564 -0.00004 0.00071 -0.00047 0.00024 2.12588 A51 2.06716 0.00005 -0.00056 0.00040 -0.00016 2.06700 A52 2.12258 -0.00001 -0.00046 0.00020 -0.00027 2.12231 A53 2.09344 -0.00004 0.00102 -0.00060 0.00042 2.09387 A54 1.92546 0.00033 -0.00122 0.00243 0.00120 1.92666 A55 2.13975 0.00001 0.00036 0.00014 0.00050 2.14025 A56 2.21796 -0.00034 0.00087 -0.00256 -0.00170 2.21626 A57 1.92409 0.00003 -0.00033 0.00036 0.00003 1.92413 A58 2.10851 -0.00003 -0.00029 -0.00011 -0.00040 2.10811 A59 2.25058 -0.00001 0.00062 -0.00026 0.00037 2.25095 A60 2.06762 -0.00003 -0.00032 0.00004 -0.00028 2.06734 A61 2.08328 0.00003 -0.00056 0.00039 -0.00017 2.08311 A62 2.13228 0.00000 0.00088 -0.00042 0.00045 2.13274 A63 2.12376 0.00018 -0.00139 0.00159 0.00020 2.12396 A64 2.08354 -0.00008 0.00129 -0.00113 0.00017 2.08370 A65 2.07588 -0.00011 0.00010 -0.00046 -0.00037 2.07552 A66 2.00320 0.00044 -0.00185 0.00375 0.00190 2.00510 A67 2.12347 -0.00018 0.00066 -0.00148 -0.00082 2.12265 A68 2.15650 -0.00026 0.00119 -0.00227 -0.00108 2.15542 A69 2.10788 0.00011 -0.00013 0.00043 0.00030 2.10818 A70 2.09915 -0.00008 0.00046 -0.00054 -0.00008 2.09908 A71 2.07611 -0.00003 -0.00033 0.00011 -0.00022 2.07589 A72 2.10841 -0.00004 0.00057 -0.00039 0.00018 2.10859 A73 2.07338 -0.00010 0.00127 -0.00121 0.00006 2.07344 A74 2.10139 0.00014 -0.00184 0.00161 -0.00024 2.10115 A75 2.09005 0.00010 -0.00065 0.00067 0.00002 2.09007 A76 2.09996 0.00007 -0.00083 0.00088 0.00005 2.10001 A77 2.09316 -0.00017 0.00148 -0.00155 -0.00007 2.09309 A78 2.08948 0.00021 -0.00127 0.00142 0.00014 2.08962 A79 2.10107 -0.00003 -0.00019 0.00009 -0.00010 2.10096 A80 2.09264 -0.00018 0.00146 -0.00150 -0.00004 2.09260 A81 2.09465 -0.00028 0.00139 -0.00166 -0.00027 2.09438 A82 2.09351 0.00008 -0.00039 0.00055 0.00016 2.09367 A83 2.09502 0.00019 -0.00100 0.00111 0.00011 2.09513 A84 3.13900 0.00021 0.00019 0.00717 0.00736 3.14636 A85 3.14196 -0.00003 0.00010 -0.00094 -0.00084 3.14113 D1 0.00603 -0.00004 -0.00015 -0.00103 -0.00118 0.00485 D2 -3.13216 0.00002 -0.00301 0.00296 -0.00004 -3.13220 D3 -0.00556 0.00004 0.00036 0.00025 0.00061 -0.00495 D4 3.13294 0.00001 0.00054 -0.00011 0.00042 3.13336 D5 -2.88362 -0.00020 -0.00706 0.00640 -0.00066 -2.88428 D6 -0.80974 0.00016 -0.00665 0.00746 0.00081 -0.80893 D7 1.31584 0.00012 -0.00736 0.00717 -0.00020 1.31564 D8 3.02516 -0.00006 0.00013 -0.00151 -0.00137 3.02379 D9 0.01665 -0.00008 -0.00099 0.00001 -0.00098 0.01568 D10 -1.02488 0.00013 -0.00152 0.00752 0.00600 -1.01888 D11 1.04835 0.00006 -0.00025 0.00608 0.00583 1.05418 D12 3.11670 -0.00001 -0.00146 0.00686 0.00540 3.12210 D13 1.95282 0.00013 0.00001 0.00555 0.00555 1.95838 D14 -2.25713 0.00007 0.00127 0.00411 0.00539 -2.25175 D15 -0.18878 0.00000 0.00006 0.00489 0.00495 -0.18383 D16 -0.02358 0.00010 0.00108 0.00027 0.00135 -0.02223 D17 3.12378 0.00002 0.00210 -0.00062 0.00149 3.12526 D18 -3.01441 0.00009 -0.00034 0.00208 0.00175 -3.01266 D19 0.13295 0.00001 0.00069 0.00119 0.00189 0.13484 D20 -0.00466 0.00003 -0.00010 0.00150 0.00140 -0.00326 D21 3.13339 -0.00004 0.00286 -0.00265 0.00022 3.13361 D22 0.00021 0.00000 0.00039 -0.00133 -0.00093 -0.00072 D23 -3.13327 -0.00003 -0.00058 -0.00159 -0.00217 -3.13544 D24 -0.00482 0.00002 0.00066 -0.00037 0.00029 -0.00454 D25 3.13148 0.00002 0.00063 -0.00020 0.00043 3.13191 D26 0.01904 -0.00008 -0.00061 -0.00050 -0.00110 0.01794 D27 -3.12864 0.00001 -0.00169 0.00045 -0.00124 -3.12987 D28 -0.00870 0.00003 -0.00005 0.00056 0.00050 -0.00819 D29 3.13830 0.00003 -0.00002 0.00038 0.00036 3.13866 D30 -0.90329 0.00000 -0.01154 -0.00002 -0.01156 -0.91486 D31 1.25245 -0.00009 -0.00884 -0.00411 -0.01295 1.23950 D32 -2.98359 0.00006 -0.00943 -0.00179 -0.01123 -2.99482 D33 -2.96497 0.00007 -0.01261 0.00255 -0.01006 -2.97503 D34 -0.80922 -0.00002 -0.00991 -0.00154 -0.01144 -0.82067 D35 1.23792 0.00014 -0.01050 0.00078 -0.00972 1.22819 D36 1.19298 -0.00025 -0.01150 -0.00162 -0.01312 1.17986 D37 -2.93447 -0.00034 -0.00880 -0.00570 -0.01450 -2.94897 D38 -0.88732 -0.00019 -0.00939 -0.00339 -0.01278 -0.90010 D39 1.29334 -0.00004 -0.00365 -0.00294 -0.00658 1.28675 D40 -0.78775 -0.00000 -0.00343 -0.00257 -0.00599 -0.79374 D41 -2.89102 0.00001 -0.00405 -0.00265 -0.00671 -2.89773 D42 -2.94157 -0.00018 -0.00212 -0.00696 -0.00908 -2.95065 D43 1.26053 -0.00014 -0.00189 -0.00659 -0.00849 1.25204 D44 -0.84274 -0.00013 -0.00252 -0.00668 -0.00921 -0.85195 D45 -0.83018 0.00005 -0.00297 -0.00225 -0.00522 -0.83540 D46 -2.91127 0.00009 -0.00275 -0.00188 -0.00463 -2.91590 D47 1.26864 0.00010 -0.00338 -0.00197 -0.00535 1.26330 D48 -3.02802 -0.00015 -0.01027 -0.00069 -0.01097 -3.03899 D49 0.11680 -0.00013 -0.01103 -0.00117 -0.01220 0.10460 D50 1.19196 0.00028 -0.01142 0.00354 -0.00787 1.18409 D51 -1.94641 0.00029 -0.01217 0.00307 -0.00910 -1.95551 D52 -0.92338 -0.00032 -0.01036 -0.00249 -0.01285 -0.93624 D53 2.22143 -0.00030 -0.01112 -0.00296 -0.01408 2.20735 D54 1.13060 0.00001 0.00161 -0.00355 -0.00194 1.12866 D55 -0.96873 0.00005 0.00108 -0.00274 -0.00166 -0.97039 D56 -3.06312 0.00002 0.00210 -0.00367 -0.00157 -3.06469 D57 -1.03867 -0.00003 -0.00123 0.00008 -0.00115 -1.03982 D58 -3.13801 0.00001 -0.00176 0.00089 -0.00087 -3.13887 D59 1.05079 -0.00001 -0.00074 -0.00004 -0.00078 1.05002 D60 -3.11033 -0.00002 0.00032 -0.00178 -0.00146 -3.11179 D61 1.07352 0.00002 -0.00021 -0.00096 -0.00117 1.07234 D62 -1.02087 -0.00000 0.00081 -0.00189 -0.00108 -1.02195 D63 1.87951 0.00017 -0.00031 -0.00427 -0.00458 1.87493 D64 -1.25829 0.00023 -0.00349 0.00017 -0.00331 -1.26160 D65 -2.23790 -0.00019 0.00257 -0.00914 -0.00656 -2.24446 D66 0.90749 -0.00013 -0.00060 -0.00469 -0.00529 0.90220 D67 -0.14778 -0.00013 0.00024 -0.00698 -0.00673 -0.15451 D68 2.99761 -0.00006 -0.00293 -0.00253 -0.00546 2.99214 D69 0.00904 -0.00004 -0.00103 -0.00093 -0.00196 0.00709 D70 -3.14157 -0.00000 -0.00076 -0.00061 -0.00137 3.14025 D71 -3.13564 -0.00006 -0.00030 -0.00048 -0.00078 -3.13642 D72 -0.00306 -0.00002 -0.00003 -0.00016 -0.00019 -0.00325 D73 3.13895 0.00002 0.00084 0.00115 0.00200 3.14095 D74 0.00261 0.00003 0.00019 0.00270 0.00290 0.00550 D75 0.00040 0.00004 0.00014 0.00070 0.00084 0.00124 D76 -3.13595 0.00004 -0.00052 0.00225 0.00174 -3.13421 D77 3.13639 0.00003 0.00031 -0.00033 -0.00002 3.13636 D78 -0.00244 0.00003 -0.00007 0.00002 -0.00005 -0.00249 D79 0.00369 -0.00001 0.00004 -0.00065 -0.00061 0.00308 D80 -3.13514 -0.00001 -0.00034 -0.00030 -0.00063 -3.13577 D81 0.00142 -0.00002 -0.00025 -0.00041 -0.00066 0.00075 D82 -3.14027 -0.00001 -0.00000 -0.00005 -0.00005 -3.14032 D83 3.13766 -0.00003 0.00043 -0.00199 -0.00157 3.13609 D84 -0.00403 -0.00002 0.00068 -0.00164 -0.00096 -0.00499 D85 0.00431 -0.00003 -0.00050 0.00053 0.00003 0.00434 D86 -3.13387 0.00000 -0.00069 0.00093 0.00024 -3.13363 D87 3.13706 0.00000 0.00058 0.00080 0.00138 3.13844 D88 -0.00111 0.00004 0.00039 0.00120 0.00158 0.00047 D89 -3.01627 -0.00002 -0.00062 -0.00209 -0.00271 -3.01898 D90 0.12621 -0.00003 -0.00091 -0.00298 -0.00388 0.12233 D91 0.13450 -0.00006 -0.00174 -0.00237 -0.00411 0.13039 D92 -3.00621 -0.00007 -0.00203 -0.00326 -0.00529 -3.01149 D93 3.14150 -0.00000 0.00031 -0.00037 -0.00006 3.14143 D94 -0.00167 0.00003 -0.00016 0.00097 0.00081 -0.00087 D95 -0.00288 -0.00000 0.00069 -0.00073 -0.00004 -0.00292 D96 3.13713 0.00003 0.00022 0.00061 0.00083 3.13796 D97 3.13924 0.00002 -0.00021 0.00089 0.00068 3.13992 D98 -0.00076 -0.00001 0.00027 -0.00047 -0.00020 -0.00096 D99 -0.00226 0.00001 -0.00045 0.00053 0.00008 -0.00218 D100 3.14093 -0.00002 0.00002 -0.00082 -0.00080 3.14013 D101 -3.13567 -0.00002 -0.00046 -0.00082 -0.00129 -3.13695 D102 0.01488 -0.00001 -0.00100 -0.00026 -0.00126 0.01362 D103 0.00504 -0.00000 -0.00017 0.00006 -0.00012 0.00493 D104 -3.12760 0.00000 -0.00071 0.00062 -0.00009 -3.12769 D105 3.13696 0.00001 0.00056 0.00065 0.00121 3.13816 D106 -0.00199 0.00001 0.00053 0.00024 0.00077 -0.00122 D107 -0.00377 -0.00000 0.00028 -0.00021 0.00007 -0.00371 D108 3.14047 -0.00001 0.00025 -0.00062 -0.00037 3.14010 D109 -0.00300 0.00000 -0.00006 0.00009 0.00003 -0.00296 D110 -3.13994 0.00000 -0.00017 0.00032 0.00015 -3.13979 D111 3.12976 -0.00000 0.00047 -0.00047 0.00001 3.12977 D112 -0.00718 -0.00000 0.00036 -0.00024 0.00012 -0.00706 D113 0.00048 0.00000 -0.00015 0.00022 0.00007 0.00055 D114 -3.13957 -0.00000 -0.00004 -0.00021 -0.00024 -3.13981 D115 3.13938 0.00001 -0.00012 0.00063 0.00051 3.13989 D116 -0.00067 0.00001 -0.00000 0.00020 0.00020 -0.00047 D117 -0.00038 -0.00000 0.00018 -0.00008 0.00010 -0.00028 D118 -3.14017 0.00000 0.00005 0.00034 0.00040 -3.13978 D119 3.13658 -0.00000 0.00029 -0.00031 -0.00002 3.13657 D120 -0.00322 0.00000 0.00016 0.00012 0.00028 -0.00294 D121 0.00163 -0.00000 -0.00008 -0.00007 -0.00015 0.00148 D122 3.14142 -0.00001 0.00005 -0.00050 -0.00045 3.14098 D123 -3.14150 0.00000 -0.00020 0.00036 0.00016 -3.14134 D124 -0.00170 -0.00000 -0.00006 -0.00007 -0.00014 -0.00184 Item Value Threshold Converged? Maximum Force 0.000578 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.072147 0.000006 NO RMS Displacement 0.018566 0.000004 NO Predicted change in Energy=-1.993050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743715 -1.613976 2.599885 2 9 0 -3.547059 -0.921970 1.745318 3 9 0 -6.936040 -0.946071 -1.473214 4 8 0 -0.782876 0.284968 -1.232779 5 7 0 -2.152633 1.989751 0.781042 6 7 0 1.554520 -1.047928 0.240739 7 7 0 -1.937793 2.719583 -0.334272 8 7 0 -3.756715 3.471919 0.761118 9 7 0 8.632302 0.849699 -1.725834 10 6 0 -1.500269 -0.197581 -0.123863 11 6 0 -0.871119 -1.560049 0.276785 12 6 0 -1.355672 0.811693 1.034830 13 6 0 -2.969568 -0.400935 -0.484022 14 6 0 -0.787334 -2.501157 -0.921528 15 6 0 0.485673 -1.382471 0.891250 16 6 0 -3.927318 -0.756765 0.458125 17 6 0 -3.415831 -0.237603 -1.792887 18 6 0 2.649490 -0.950897 1.067938 19 6 0 -5.262151 -0.945790 0.161902 20 6 0 -4.746579 -0.417888 -2.143970 21 6 0 -3.245776 2.440667 1.409361 22 6 0 2.394536 -1.220902 2.385059 23 6 0 -5.646273 -0.769201 -1.155155 24 6 0 3.942703 -0.572281 0.489598 25 6 0 -2.924580 3.596061 -0.297502 26 6 0 5.120480 -0.595964 1.244151 27 6 0 4.005861 -0.176835 -0.850583 28 6 0 6.327944 -0.230226 0.681818 29 6 0 5.208346 0.189905 -1.424546 30 6 0 6.377737 0.165750 -0.659029 31 6 0 7.622928 0.542291 -1.244951 32 1 0 -1.529873 -1.987243 1.033488 33 1 0 -0.308921 1.101651 1.105543 34 1 0 -1.675865 0.391725 1.983214 35 1 0 -0.107500 -2.091960 -1.664680 36 1 0 -1.768511 -2.632703 -1.374553 37 1 0 -0.417251 -3.475298 -0.607168 38 1 0 -1.014784 1.223272 -1.330610 39 1 0 -2.690725 0.031997 -2.545897 40 1 0 -5.970422 -1.216842 0.929297 41 1 0 -5.085515 -0.290722 -3.161069 42 1 0 -3.617723 1.997560 2.317856 43 1 0 3.071083 -1.207466 3.222083 44 1 0 -3.039652 4.349025 -1.058889 45 1 0 5.098888 -0.910192 2.277826 46 1 0 3.095939 -0.160603 -1.431531 47 1 0 7.233049 -0.252917 1.270977 48 1 0 5.248735 0.495738 -2.459888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429435 0.000000 3 F 8.718650 4.673833 0.000000 4 O 4.541562 4.238688 6.279704 0.000000 5 N 4.968286 3.369328 6.048281 2.972876 0.000000 6 N 2.558004 5.320313 8.662426 3.067783 4.823112 7 N 5.880433 4.491697 6.302116 2.840510 1.350088 8 N 7.035714 4.507646 5.883790 4.793329 2.184102 9 N 9.327987 12.787671 15.673604 9.444977 11.130991 10 C 3.802689 2.864948 5.650538 1.406130 2.455372 11 C 2.829733 3.118395 6.342139 2.385511 3.807575 12 C 3.569411 2.883151 6.365573 2.397412 1.444774 13 C 4.976989 2.361129 4.124145 2.410959 2.825446 14 C 3.941009 4.149937 6.366257 2.803461 4.993099 15 C 1.743449 4.147821 7.801471 2.983466 4.283069 16 C 5.209654 1.352315 3.580268 3.719124 3.285899 17 C 6.204247 3.606172 3.604994 2.742126 3.630687 18 C 2.533479 6.233530 9.916645 4.312981 5.638271 19 C 6.516185 2.334377 2.339980 4.850135 4.320861 20 C 7.353783 4.101160 2.350027 4.127375 4.591403 21 C 5.811499 3.392781 5.779037 4.206402 1.339057 22 C 1.710516 5.983408 10.100566 5.045032 5.792918 23 C 7.459619 3.583683 1.340127 4.976940 4.854503 24 C 3.971393 7.602345 11.060714 5.102211 6.618313 25 C 6.999695 4.997319 6.172930 4.052773 2.083121 26 C 4.693659 8.688134 12.363911 6.462262 7.732952 27 C 4.961119 8.021255 10.986564 4.826110 6.729290 28 C 6.064433 9.956165 13.456963 7.382064 8.766887 29 C 6.275585 9.377709 12.197496 5.995044 7.892279 30 C 6.747603 10.269644 13.384905 7.184551 8.841266 31 C 8.170424 11.655659 14.636628 8.409751 10.087684 32 H 2.786060 2.389675 6.049316 3.294983 4.033365 33 H 3.273489 3.871678 7.400125 2.521776 2.072027 34 H 3.202731 2.298643 6.434752 3.339377 2.055775 35 H 4.374877 4.982723 6.926664 2.508477 5.179236 36 H 4.810949 3.977868 5.436710 3.082917 5.114803 37 H 3.885557 4.674331 7.045682 3.829448 5.899613 38 H 5.156655 4.525022 6.307746 0.971476 2.518187 39 H 6.401849 4.478603 4.486643 2.329841 3.897547 40 H 6.930239 2.574010 2.603419 5.817271 4.987959 41 H 8.301778 5.180536 2.588972 4.749992 5.416881 42 H 5.669645 2.975979 5.835101 4.855548 2.123287 43 H 2.443159 6.786910 11.056973 6.076690 6.593033 44 H 7.953483 5.992031 6.587225 4.651863 3.120630 45 H 4.423411 8.662338 12.605994 6.953266 7.952017 46 H 4.888513 7.402801 10.062767 3.909378 6.088267 47 H 6.762391 10.811261 14.449018 8.415056 9.662330 48 H 7.095590 9.851885 12.309389 6.158778 8.216809 6 7 8 9 10 6 N 0.000000 7 N 5.169239 0.000000 8 N 6.993500 2.252636 0.000000 9 N 7.587054 10.824039 12.905375 0.000000 10 C 3.191828 2.957286 4.397723 10.311746 0.000000 11 C 2.479374 4.452688 5.820820 10.006616 1.553277 12 C 3.543726 2.419369 3.593985 10.362544 1.543409 13 C 4.627230 3.290078 4.143546 11.734972 1.526403 14 C 2.991157 5.378154 6.879401 10.030188 2.539884 15 C 1.295190 4.919546 6.448248 8.843035 2.525547 16 C 5.493868 4.083025 4.242957 12.848908 2.557726 17 C 5.431083 3.613461 4.516603 12.097282 2.540988 18 C 1.375729 6.040015 7.790694 6.844073 4.382737 19 C 6.817893 4.973178 4.705481 14.136589 3.846197 20 C 6.766657 4.583450 4.954793 13.445299 3.829869 21 C 6.048043 2.197469 1.320894 12.387468 3.515383 22 C 2.309470 6.456876 7.905545 7.752197 4.744616 23 C 7.340139 5.157353 5.022911 14.381384 4.310413 24 C 2.447772 6.789357 8.701168 5.377964 5.490236 25 C 6.474464 1.320346 1.352234 11.964287 4.055925 26 C 3.731913 7.956348 9.776788 4.821166 6.772333 27 C 2.821145 6.631956 8.727461 4.819107 5.553920 28 C 4.862999 8.834943 10.743022 3.503297 7.869632 29 C 4.201886 7.658673 9.793930 3.499939 6.844519 30 C 5.054306 8.704916 10.754287 2.586295 7.904517 31 C 6.446832 9.847707 11.920710 1.159561 9.221550 32 H 3.320278 4.918472 5.902157 10.905590 2.131485 33 H 2.973380 2.709981 4.198105 9.382198 2.149129 34 H 3.942615 3.295189 3.912934 10.964719 2.194970 35 H 2.735495 5.317038 7.082233 9.221780 2.811155 36 H 4.020350 5.455071 6.766126 10.973942 2.750636 37 H 3.240209 6.384596 7.828669 10.092146 3.485677 38 H 3.772110 2.020787 4.117029 9.662402 1.926333 39 H 5.191694 3.561083 4.889351 11.382094 2.708530 40 H 7.558267 5.775305 5.187800 14.985321 4.704286 41 H 7.499049 5.192385 5.595242 13.839760 4.699711 42 H 6.351497 3.221377 2.148602 12.951144 3.906949 43 H 3.348705 7.290968 8.635498 7.722756 5.754345 44 H 7.205731 2.096246 2.143810 12.203467 4.890358 45 H 4.090384 8.337458 9.996250 5.622413 7.058669 46 H 2.441271 5.902364 8.059888 5.635480 4.778754 47 H 5.825729 9.773276 11.615045 3.486337 8.844178 48 H 4.829442 7.817283 10.016520 3.480323 7.175428 11 12 13 14 15 11 C 0.000000 12 C 2.536649 0.000000 13 C 2.515126 2.526269 0.000000 14 C 1.525994 3.889129 3.060145 0.000000 15 C 1.499995 2.868017 3.846229 2.481566 0.000000 16 C 3.165201 3.066922 1.389799 3.847836 4.478124 17 C 3.536660 3.652569 1.392464 3.576582 4.872068 18 C 3.659464 4.375974 5.855327 4.262985 2.213499 19 C 4.435276 4.371651 2.443363 4.859730 5.810346 20 C 4.709966 4.807795 2.431766 4.637887 6.125312 21 C 4.788262 2.523157 3.425768 5.991544 5.367358 22 C 3.901838 4.474217 6.138206 4.764123 2.429265 23 C 5.047573 5.069963 2.784024 5.163675 6.493431 24 C 4.918725 5.503221 6.982606 5.299537 3.573344 25 C 5.579604 3.462554 4.001598 6.491016 6.150507 26 C 6.145284 6.630675 8.274871 6.574359 4.714293 27 C 5.193185 5.768709 6.988648 5.327497 4.108438 28 C 7.332052 7.761969 9.371875 7.639046 5.958494 29 C 6.551089 7.037150 8.252997 6.591132 5.489892 30 C 7.509996 7.943048 9.366102 7.649806 6.286236 31 C 8.881686 9.267429 10.661598 8.949843 7.694704 32 H 1.090436 2.804352 2.625248 2.153500 2.109125 33 H 2.843863 1.088469 3.444346 4.161505 2.616899 34 H 2.714579 1.085509 2.896417 4.194733 3.002066 35 H 2.152982 4.156500 3.527740 1.087148 2.718089 36 H 2.163981 4.223674 2.686331 1.088688 3.431950 37 H 2.157672 4.685626 3.997649 1.088455 2.727720 38 H 3.217334 2.425059 2.678795 3.753725 3.738707 39 H 3.716599 3.900243 2.125209 3.560665 4.889192 40 H 5.152325 5.042025 3.415889 5.651497 6.458332 41 H 5.584905 5.721242 3.414083 5.326906 6.975051 42 H 4.936232 2.858201 3.744783 6.224401 5.504332 43 H 4.933564 5.334533 7.132683 5.807800 3.485363 44 H 6.434572 4.442090 4.785134 7.212267 7.005784 45 H 6.329887 6.794945 8.543251 6.885830 4.840185 46 H 4.540302 5.181229 6.143769 4.562686 3.701588 47 H 8.268891 8.657672 10.353517 8.613258 6.851800 48 H 7.012008 7.478708 8.499916 6.912457 6.119195 16 17 18 19 20 16 C 0.000000 17 C 2.366053 0.000000 18 C 6.607871 6.743977 0.000000 19 C 1.380311 2.780580 7.963353 0.000000 20 C 2.748987 1.388039 8.080984 2.421062 0.000000 21 C 3.404837 4.178091 6.809805 4.134007 4.801032 22 C 6.625279 7.223744 1.368471 7.977654 8.494261 23 C 2.357464 2.379952 8.590393 1.383247 1.382254 24 C 7.872246 7.711665 1.466366 9.218256 9.080922 25 C 4.530292 4.144211 7.321852 5.128713 4.779217 26 C 9.083299 9.067559 2.502562 10.444743 10.434075 27 C 8.061288 7.481520 2.473790 9.354810 8.850772 28 C 10.271206 10.053128 3.768219 11.623797 11.430895 29 C 9.375552 8.642619 3.749887 10.650724 9.999376 30 C 10.406402 9.867234 4.257832 11.721623 11.238153 31 C 11.747178 11.079832 5.684554 13.046796 12.439248 32 H 2.755514 3.821841 4.306074 3.971673 4.786054 33 H 4.118939 4.455041 3.600912 5.442147 5.706238 34 H 2.951943 4.205054 4.620504 4.238818 5.207535 35 H 4.569470 3.794750 4.046013 5.587534 4.955128 36 H 3.396807 2.936864 5.320992 4.172756 3.790290 37 H 4.565724 4.569473 4.310856 5.519324 5.518388 38 H 3.950060 2.848313 4.889473 4.997255 4.157074 39 H 3.342971 1.079578 6.522559 3.860113 2.142541 40 H 2.146613 3.859421 8.625128 1.078894 3.403100 41 H 3.828470 2.159303 8.840285 3.391526 1.079601 42 H 3.337777 4.683474 7.038015 4.001949 5.197750 43 H 7.537918 8.256550 2.209957 8.881215 9.514926 44 H 5.399850 4.660196 8.060950 5.870681 5.178268 45 H 9.209085 9.461687 2.732222 10.574949 10.804068 46 H 7.297420 6.522243 2.659177 8.544777 7.879014 47 H 11.201267 11.080891 4.640842 12.563445 12.457952 48 H 9.709969 8.721089 4.614583 10.928427 10.041953 21 22 23 24 25 21 C 0.000000 22 C 6.795012 0.000000 23 C 4.758401 8.797259 0.000000 24 C 7.848443 2.531858 9.731005 0.000000 25 C 2.086021 7.661087 5.215237 8.071814 0.000000 26 C 8.901834 3.020429 11.032210 1.398953 9.201780 27 C 8.033984 3.762423 9.675090 1.398732 7.910225 28 C 9.965897 4.399337 12.126287 2.417297 10.060255 29 C 9.196148 4.941761 10.900239 2.418001 8.889129 30 C 10.102746 5.201458 12.070505 2.791670 9.921232 31 C 11.348037 6.604689 13.334158 4.218411 11.021484 32 H 4.763610 4.220783 4.818561 5.678646 5.906777 33 H 3.241973 3.786831 6.090827 4.610612 3.877150 34 H 2.644256 4.396612 5.192423 5.893090 4.126588 35 H 6.312148 4.839350 5.717282 4.832647 6.492972 36 H 5.972568 5.784360 4.307878 6.351248 6.426043 37 H 6.860436 4.684215 5.913199 5.351598 7.509108 38 H 3.737221 5.603895 5.044941 5.577978 3.216327 39 H 4.664101 7.193327 3.363235 7.319955 4.220488 40 H 4.586015 8.490688 2.156477 9.943784 5.826339 41 H 5.633290 9.358201 2.137073 9.742452 5.289303 42 H 1.077057 6.819844 4.881782 8.191866 3.142571 43 H 7.516485 1.076339 9.764456 2.937628 8.450404 44 H 3.126752 8.509716 5.744561 8.681610 1.076990 45 H 9.034152 2.724254 11.281123 2.156087 9.555871 46 H 7.419880 4.022755 8.767727 2.139445 7.186459 47 H 10.820366 5.058595 13.116006 3.396899 10.975071 48 H 9.534703 5.879355 11.045524 3.397918 9.005054 26 27 28 29 30 26 C 0.000000 27 C 2.409555 0.000000 28 C 1.381286 2.782656 0.000000 29 C 2.783389 1.381992 2.422144 0.000000 30 C 2.404786 2.404132 1.398981 1.397883 0.000000 31 C 3.708571 3.708887 2.446673 2.446761 1.426741 32 H 6.797590 6.121409 8.059533 7.495699 8.368410 33 H 5.690299 4.906965 6.782434 6.137823 6.978611 34 H 6.907390 6.374612 8.132736 7.684134 8.478974 35 H 6.166934 4.609793 7.098383 5.789887 6.940236 36 H 7.646182 6.296761 8.692130 7.526363 8.643185 37 H 6.510331 5.522955 7.595369 6.763813 7.709201 38 H 6.897860 5.234271 7.751011 6.309042 7.497915 39 H 8.704809 6.911002 9.582447 7.979829 9.263647 40 H 11.112728 10.187041 12.340359 11.510185 12.526427 41 H 11.120318 9.381068 12.043193 10.450363 11.742006 42 H 9.177984 8.537332 10.322594 9.755649 10.588985 43 H 2.913104 4.303791 4.244418 5.302047 5.280408 44 H 9.815532 8.376518 10.571256 9.244537 10.312463 45 H 1.080598 3.394034 2.126070 3.863905 3.379086 46 H 3.383427 1.079686 3.862247 2.141301 3.387250 47 H 2.140409 3.862842 1.080203 3.400200 2.152153 48 H 3.863698 2.141717 3.400299 1.080322 2.150960 31 32 33 34 35 31 C 0.000000 32 H 9.765429 0.000000 33 H 8.291679 3.322225 0.000000 34 H 9.844352 2.565693 1.772805 0.000000 35 H 8.177712 3.051921 4.232476 4.683545 0.000000 36 H 9.914459 2.504441 4.714517 4.519994 1.770744 37 H 9.010675 2.478707 4.888106 4.821624 1.768588 38 H 8.664937 4.020160 2.539267 3.479933 3.453336 39 H 10.407896 4.270468 4.488893 4.655341 3.458436 40 H 13.878079 4.508087 6.120382 4.705471 6.470580 41 H 12.879051 5.754571 6.554276 6.209275 5.501297 42 H 11.881231 4.678394 3.636004 2.541949 6.701226 43 H 6.613270 5.154299 4.608274 5.160012 5.896285 44 H 11.323271 6.841474 4.763098 5.174412 7.102871 45 H 4.570607 6.829999 5.887797 6.905002 6.636747 46 H 4.585031 5.550771 4.429797 5.893696 3.747868 47 H 2.667257 8.936056 7.664433 8.960557 8.116885 48 H 2.667401 8.019875 6.630759 8.228126 6.001482 36 37 38 39 40 36 H 0.000000 37 H 1.767696 0.000000 38 H 3.929196 4.791344 0.000000 39 H 3.053383 4.607436 2.388480 0.000000 40 H 4.996843 6.188623 5.968224 4.938926 0.000000 41 H 4.436106 6.201341 4.713132 2.493513 4.286240 42 H 6.204257 6.982189 4.548200 5.327181 4.218492 43 H 6.825103 5.654618 6.582538 8.246471 9.327689 44 H 7.103518 8.264446 3.734201 4.579266 6.597058 45 H 7.966686 6.732812 7.412791 9.210542 11.155366 46 H 5.456866 4.899926 4.338586 5.896132 9.428046 47 H 9.679374 8.511067 8.773490 10.636305 13.243019 48 H 7.759306 7.162757 6.405953 7.953457 11.844365 41 42 43 44 45 41 H 0.000000 42 H 6.116312 0.000000 43 H 10.397843 7.471944 0.000000 44 H 5.489259 4.155234 9.302817 0.000000 45 H 11.562327 9.188903 2.256543 10.248360 0.000000 46 H 8.363278 7.986791 4.769975 7.623718 4.281708 47 H 13.091657 11.131031 4.694671 11.494979 2.449571 48 H 10.387825 10.183142 6.318850 9.247053 4.944191 46 47 48 46 H 0.000000 47 H 4.942444 0.000000 48 H 2.474436 4.291543 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890283 0.0625344 0.0604194 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.9196326592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.8798077925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000940 -0.002318 -0.002741 Rot= 1.000000 0.000200 -0.000003 -0.000066 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= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 486 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3417 3116. Error on total polarization charges = 0.00934 SCF Done: E(RPW6B95D3) = -1797.55679816 A.U. after 9 cycles NFock= 9 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 -0.000190597 0.000024147 0.000012579 2 9 -0.000020740 0.000027323 0.000128400 3 9 0.000259176 0.000035922 0.000080649 4 8 -0.000174594 -0.000205264 0.000080464 5 7 0.000051380 -0.000254353 0.000133759 6 7 -0.000029654 -0.000189096 0.000332558 7 7 -0.000260502 0.000195755 0.000144402 8 7 0.000483615 -0.000350405 -0.000144503 9 7 -0.000167810 -0.000127550 0.000286960 10 6 0.000240254 -0.000105455 -0.000187006 11 6 0.000041411 0.000094312 -0.000011747 12 6 -0.000091883 0.000122751 -0.000053291 13 6 -0.000043735 0.000024385 -0.000179431 14 6 0.000013925 0.000026461 -0.000158891 15 6 0.000164106 0.000044029 -0.000188806 16 6 -0.000024727 0.000041510 0.000027722 17 6 0.000092012 0.000045643 0.000200361 18 6 -0.000104622 0.000148077 -0.000094311 19 6 0.000089540 0.000007146 -0.000027577 20 6 -0.000009445 -0.000052746 0.000112820 21 6 -0.000051512 0.000170437 0.000017630 22 6 0.000132274 -0.000067935 0.000035757 23 6 -0.000346749 -0.000018651 -0.000203873 24 6 0.000124116 -0.000032243 -0.000044630 25 6 -0.000275707 0.000287184 -0.000118614 26 6 -0.000033968 0.000106250 -0.000215312 27 6 -0.000040682 -0.000044686 0.000047063 28 6 -0.000316199 -0.000032998 -0.000115081 29 6 0.000082905 -0.000077849 0.000327523 30 6 0.000146095 -0.000035264 0.000156793 31 6 0.000226499 0.000241156 -0.000536336 32 1 0.000094900 -0.000180962 0.000035611 33 1 0.000047506 -0.000029850 0.000021532 34 1 -0.000111288 -0.000080290 0.000002164 35 1 -0.000032734 0.000034391 0.000119664 36 1 -0.000065083 0.000002511 -0.000016425 37 1 0.000015680 -0.000024138 -0.000009506 38 1 0.000109455 0.000176245 -0.000097615 39 1 0.000090910 -0.000015601 0.000018279 40 1 -0.000006122 0.000000313 -0.000043408 41 1 -0.000040329 0.000009174 0.000036076 42 1 -0.000063818 0.000016888 0.000078275 43 1 0.000004052 0.000011107 -0.000048512 44 1 -0.000006973 0.000034536 -0.000011916 45 1 -0.000028701 -0.000022951 0.000083690 46 1 -0.000104448 -0.000029166 0.000053686 47 1 0.000065981 0.000029481 -0.000057733 48 1 0.000066827 0.000020320 -0.000009892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536336 RMS 0.000139831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422607 RMS 0.000098840 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= -1.69D-05 DEPred=-1.99D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 8.4853D-01 1.6829D-01 Trust test= 8.48D-01 RLast= 5.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00292 0.00384 0.00438 0.00694 Eigenvalues --- 0.01019 0.01187 0.01319 0.01452 0.01663 Eigenvalues --- 0.01720 0.01733 0.01782 0.01836 0.02023 Eigenvalues --- 0.02074 0.02120 0.02129 0.02182 0.02190 Eigenvalues --- 0.02215 0.02224 0.02227 0.02229 0.02249 Eigenvalues --- 0.02256 0.02261 0.02285 0.02285 0.02308 Eigenvalues --- 0.02313 0.02321 0.02334 0.02390 0.02493 Eigenvalues --- 0.02524 0.02570 0.02613 0.03955 0.04432 Eigenvalues --- 0.04802 0.05454 0.05677 0.05712 0.05776 Eigenvalues --- 0.05841 0.06455 0.07606 0.09188 0.12633 Eigenvalues --- 0.14321 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16087 0.16155 0.16631 Eigenvalues --- 0.16850 0.17506 0.18591 0.21990 0.22136 Eigenvalues --- 0.22391 0.22981 0.23363 0.23619 0.23792 Eigenvalues --- 0.24052 0.24321 0.24638 0.24820 0.24960 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25296 Eigenvalues --- 0.26701 0.26998 0.28843 0.29673 0.29957 Eigenvalues --- 0.30353 0.31519 0.32764 0.33854 0.34540 Eigenvalues --- 0.34947 0.34972 0.35002 0.35298 0.35462 Eigenvalues --- 0.35861 0.35929 0.35943 0.35984 0.36039 Eigenvalues --- 0.36061 0.36145 0.36202 0.36354 0.36471 Eigenvalues --- 0.36574 0.38708 0.41369 0.42128 0.42889 Eigenvalues --- 0.43533 0.43743 0.45046 0.46128 0.46300 Eigenvalues --- 0.47187 0.47346 0.47979 0.48031 0.48277 Eigenvalues --- 0.48369 0.48831 0.48863 0.49589 0.52684 Eigenvalues --- 0.53094 0.53788 0.55407 0.57245 0.59891 Eigenvalues --- 0.61795 0.66147 1.28766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.05381548D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24479 -0.03003 -0.14302 -0.07173 Iteration 1 RMS(Cart)= 0.01696510 RMS(Int)= 0.00003782 Iteration 2 RMS(Cart)= 0.00008701 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29464 0.00001 -0.00082 -0.00007 -0.00089 3.29376 R2 3.23241 0.00019 -0.00061 0.00052 -0.00009 3.23232 R3 2.55550 0.00011 -0.00059 0.00021 -0.00039 2.55512 R4 2.53247 -0.00027 0.00089 -0.00040 0.00048 2.53296 R5 2.65720 -0.00003 0.00048 -0.00037 0.00011 2.65731 R6 1.83582 0.00015 0.00002 0.00022 0.00024 1.83607 R7 2.55130 0.00023 -0.00008 0.00010 0.00003 2.55132 R8 2.73023 0.00015 0.00061 0.00039 0.00100 2.73123 R9 2.53045 0.00002 -0.00047 0.00016 -0.00030 2.53015 R10 2.44755 -0.00028 0.00065 -0.00038 0.00027 2.44782 R11 2.59975 -0.00018 0.00015 -0.00048 -0.00034 2.59941 R12 2.49509 0.00002 -0.00004 0.00012 0.00008 2.49517 R13 2.49613 -0.00014 0.00063 -0.00043 0.00020 2.49633 R14 2.55535 -0.00027 0.00017 -0.00056 -0.00040 2.55496 R15 2.19125 -0.00030 0.00015 -0.00023 -0.00008 2.19117 R16 2.93527 0.00012 -0.00076 0.00005 -0.00072 2.93455 R17 2.91662 0.00008 -0.00003 0.00042 0.00038 2.91701 R18 2.88448 -0.00009 -0.00009 -0.00030 -0.00039 2.88409 R19 2.88371 0.00001 -0.00011 -0.00021 -0.00032 2.88339 R20 2.83458 0.00001 -0.00002 -0.00010 -0.00012 2.83446 R21 2.06063 0.00004 -0.00035 0.00012 -0.00023 2.06040 R22 2.05691 0.00004 -0.00009 0.00010 0.00001 2.05692 R23 2.05131 0.00006 0.00010 0.00017 0.00027 2.05158 R24 2.62634 0.00008 0.00021 0.00030 0.00051 2.62685 R25 2.63138 -0.00026 -0.00005 -0.00065 -0.00070 2.63067 R26 2.05441 -0.00009 0.00011 -0.00022 -0.00011 2.05430 R27 2.05732 0.00006 -0.00004 0.00023 0.00019 2.05751 R28 2.05688 0.00003 -0.00002 0.00009 0.00007 2.05696 R29 2.60841 0.00001 0.00012 0.00005 0.00017 2.60858 R30 2.62301 0.00005 0.00020 0.00011 0.00030 2.62332 R31 2.04011 0.00004 -0.00006 0.00015 0.00009 2.04019 R32 2.58604 0.00001 0.00011 0.00010 0.00021 2.58624 R33 2.77103 0.00002 -0.00009 -0.00002 -0.00011 2.77092 R34 2.61396 0.00001 -0.00016 -0.00008 -0.00024 2.61372 R35 2.03881 -0.00003 0.00000 -0.00009 -0.00009 2.03873 R36 2.61208 -0.00010 -0.00012 -0.00024 -0.00036 2.61172 R37 2.04015 -0.00002 -0.00004 -0.00009 -0.00013 2.04002 R38 2.03534 0.00008 -0.00007 0.00014 0.00006 2.03541 R39 2.03399 -0.00003 0.00000 -0.00013 -0.00013 2.03385 R40 2.64364 -0.00015 0.00028 -0.00034 -0.00006 2.64358 R41 2.64322 -0.00019 -0.00004 -0.00061 -0.00065 2.64257 R42 2.03522 0.00004 -0.00002 0.00002 0.00001 2.03522 R43 2.61025 -0.00001 0.00007 0.00005 0.00012 2.61037 R44 2.04203 0.00009 -0.00017 0.00023 0.00006 2.04210 R45 2.61159 0.00008 0.00008 0.00026 0.00035 2.61193 R46 2.04031 0.00006 -0.00004 0.00021 0.00017 2.04048 R47 2.64369 -0.00013 0.00007 -0.00044 -0.00037 2.64332 R48 2.04129 0.00002 -0.00008 0.00004 -0.00004 2.04125 R49 2.64162 -0.00016 0.00013 -0.00033 -0.00020 2.64142 R50 2.04151 0.00002 -0.00010 0.00000 -0.00009 2.04142 R51 2.69615 0.00018 -0.00017 0.00050 0.00032 2.69647 A1 1.56004 -0.00004 0.00027 -0.00018 0.00008 1.56012 A2 1.86407 0.00029 -0.00051 0.00100 0.00049 1.86456 A3 2.09223 0.00029 0.00020 0.00075 0.00095 2.09317 A4 1.91293 -0.00024 0.00020 -0.00061 -0.00041 1.91252 A5 2.26851 -0.00006 -0.00043 -0.00007 -0.00050 2.26800 A6 1.95309 0.00019 -0.00058 0.00038 -0.00020 1.95289 A7 1.78945 0.00023 -0.00027 0.00040 0.00013 1.78958 A8 1.79040 0.00035 -0.00065 0.00028 -0.00037 1.79003 A9 1.87317 -0.00014 -0.00071 -0.00136 -0.00207 1.87110 A10 1.89636 0.00016 -0.00024 0.00037 0.00013 1.89649 A11 1.92916 0.00000 0.00062 -0.00066 -0.00004 1.92912 A12 1.91985 0.00006 0.00055 0.00153 0.00208 1.92192 A13 1.91123 0.00013 0.00077 0.00059 0.00136 1.91259 A14 1.93311 -0.00022 -0.00098 -0.00047 -0.00145 1.93166 A15 1.93976 -0.00014 0.00021 -0.00136 -0.00115 1.93861 A16 1.94787 0.00001 0.00023 0.00008 0.00031 1.94818 A17 1.85244 0.00012 0.00005 0.00148 0.00153 1.85397 A18 1.92306 0.00010 0.00008 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A37 2.11720 0.00003 -0.00049 0.00011 -0.00038 2.11682 A38 2.17888 0.00001 0.00030 -0.00014 0.00015 2.17903 A39 2.07460 0.00010 -0.00017 0.00055 0.00038 2.07498 A40 2.04819 -0.00001 0.00018 -0.00024 -0.00006 2.04813 A41 2.16037 -0.00009 -0.00001 -0.00032 -0.00033 2.16003 A42 2.12913 0.00001 -0.00007 0.00003 -0.00004 2.12909 A43 2.05971 -0.00008 0.00102 -0.00047 0.00055 2.06026 A44 2.09434 0.00007 -0.00095 0.00043 -0.00052 2.09382 A45 2.00041 -0.00004 0.00022 -0.00017 0.00005 2.00046 A46 2.07487 -0.00015 0.00042 -0.00059 -0.00017 2.07470 A47 2.20788 0.00019 -0.00064 0.00077 0.00013 2.20802 A48 2.04362 0.00006 -0.00032 0.00028 -0.00004 2.04358 A49 2.11368 0.00000 -0.00008 0.00007 -0.00002 2.11366 A50 2.12588 -0.00006 0.00041 -0.00035 0.00006 2.12594 A51 2.06700 0.00005 -0.00025 0.00017 -0.00008 2.06693 A52 2.12231 0.00003 -0.00032 0.00019 -0.00013 2.12219 A53 2.09387 -0.00007 0.00056 -0.00036 0.00021 2.09407 A54 1.92666 -0.00005 0.00023 0.00028 0.00051 1.92717 A55 2.14025 0.00009 0.00031 0.00041 0.00072 2.14097 A56 2.21626 -0.00004 -0.00054 -0.00069 -0.00123 2.21503 A57 1.92413 -0.00007 -0.00011 -0.00003 -0.00015 1.92398 A58 2.10811 0.00007 -0.00030 0.00018 -0.00012 2.10799 A59 2.25095 -0.00000 0.00042 -0.00015 0.00027 2.25122 A60 2.06734 0.00002 -0.00024 0.00004 -0.00020 2.06714 A61 2.08311 0.00006 -0.00029 0.00023 -0.00006 2.08305 A62 2.13274 -0.00007 0.00053 -0.00027 0.00026 2.13300 A63 2.12396 0.00018 -0.00035 0.00077 0.00041 2.12438 A64 2.08370 -0.00014 0.00046 -0.00054 -0.00008 2.08363 A65 2.07552 -0.00004 -0.00010 -0.00023 -0.00034 2.07518 A66 2.00510 -0.00030 0.00047 -0.00031 0.00017 2.00526 A67 2.12265 0.00016 -0.00027 0.00026 -0.00001 2.12264 A68 2.15542 0.00014 -0.00020 0.00004 -0.00016 2.15527 A69 2.10818 0.00002 0.00005 0.00015 0.00020 2.10838 A70 2.09908 -0.00004 0.00016 -0.00025 -0.00009 2.09899 A71 2.07589 0.00002 -0.00021 0.00010 -0.00011 2.07579 A72 2.10859 -0.00004 0.00031 -0.00020 0.00011 2.10870 A73 2.07344 -0.00009 0.00051 -0.00064 -0.00013 2.07331 A74 2.10115 0.00013 -0.00082 0.00084 0.00002 2.10117 A75 2.09007 0.00011 -0.00024 0.00046 0.00021 2.09028 A76 2.10001 0.00003 -0.00031 0.00041 0.00010 2.10011 A77 2.09309 -0.00015 0.00055 -0.00086 -0.00031 2.09279 A78 2.08962 0.00015 -0.00045 0.00075 0.00029 2.08992 A79 2.10096 -0.00001 -0.00011 0.00008 -0.00003 2.10093 A80 2.09260 -0.00014 0.00056 -0.00082 -0.00026 2.09234 A81 2.09438 -0.00020 0.00044 -0.00092 -0.00048 2.09390 A82 2.09367 0.00017 -0.00006 0.00058 0.00052 2.09418 A83 2.09513 0.00003 -0.00037 0.00034 -0.00004 2.09510 A84 3.14636 -0.00042 0.00124 -0.01381 -0.01257 3.13379 A85 3.14113 0.00004 -0.00004 0.00112 0.00108 3.14221 D1 0.00485 0.00001 0.00009 -0.00038 -0.00029 0.00456 D2 -3.13220 0.00004 -0.00122 0.00209 0.00087 -3.13134 D3 -0.00495 0.00000 -0.00041 0.00067 0.00026 -0.00469 D4 3.13336 -0.00001 0.00013 0.00004 0.00017 3.13353 D5 -2.88428 0.00004 -0.00154 0.00194 0.00040 -2.88389 D6 -0.80893 0.00012 -0.00142 0.00319 0.00177 -0.80715 D7 1.31564 -0.00004 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0.00015 3.14007 D98 -0.00096 0.00000 0.00007 -0.00003 0.00004 -0.00092 D99 -0.00218 0.00000 -0.00022 0.00024 0.00002 -0.00216 D100 3.14013 0.00001 -0.00032 0.00024 -0.00008 3.14004 D101 -3.13695 -0.00000 -0.00077 -0.00024 -0.00101 -3.13796 D102 0.01362 -0.00000 -0.00091 -0.00018 -0.00109 0.01253 D103 0.00493 -0.00001 -0.00011 -0.00020 -0.00031 0.00462 D104 -3.12769 -0.00001 -0.00025 -0.00014 -0.00040 -3.12808 D105 3.13816 0.00000 0.00077 0.00016 0.00093 3.13909 D106 -0.00122 -0.00000 0.00056 0.00001 0.00057 -0.00064 D107 -0.00371 0.00000 0.00013 0.00012 0.00025 -0.00346 D108 3.14010 0.00000 -0.00008 -0.00003 -0.00011 3.13999 D109 -0.00296 0.00000 -0.00002 0.00016 0.00014 -0.00282 D110 -3.13979 0.00000 0.00003 0.00006 0.00009 -3.13970 D111 3.12977 0.00001 0.00013 0.00010 0.00023 3.13000 D112 -0.00706 0.00000 0.00018 -0.00000 0.00017 -0.00688 D113 0.00055 -0.00000 -0.00003 0.00000 -0.00003 0.00052 D114 -3.13981 -0.00000 -0.00015 -0.00007 -0.00021 -3.14003 D115 3.13989 0.00000 0.00019 0.00015 0.00034 3.14023 D116 -0.00047 0.00000 0.00007 0.00008 0.00015 -0.00032 D117 -0.00028 -0.00000 0.00012 -0.00004 0.00008 -0.00019 D118 -3.13978 -0.00000 0.00024 -0.00003 0.00020 -3.13958 D119 3.13657 0.00000 0.00007 0.00007 0.00014 3.13671 D120 -0.00294 0.00000 0.00019 0.00007 0.00026 -0.00268 D121 0.00148 -0.00000 -0.00010 -0.00005 -0.00014 0.00133 D122 3.14098 0.00000 -0.00021 -0.00005 -0.00026 3.14072 D123 -3.14134 -0.00000 0.00002 0.00003 0.00005 -3.14130 D124 -0.00184 0.00000 -0.00010 0.00002 -0.00007 -0.00191 Item Value Threshold Converged? Maximum Force 0.000423 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.085542 0.000006 NO RMS Displacement 0.016947 0.000004 NO Predicted change in Energy=-1.015435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747523 -1.594117 2.603613 2 9 0 -3.553966 -0.923002 1.740656 3 9 0 -6.927999 -0.941594 -1.493334 4 8 0 -0.777335 0.293762 -1.222161 5 7 0 -2.171276 1.987901 0.791833 6 7 0 1.559778 -1.045521 0.240982 7 7 0 -1.966303 2.720108 -0.323800 8 7 0 -3.788149 3.456678 0.777386 9 7 0 8.648624 0.814611 -1.729822 10 6 0 -1.499091 -0.192729 -0.117734 11 6 0 -0.866752 -1.553913 0.280786 12 6 0 -1.364323 0.815512 1.043312 13 6 0 -2.966008 -0.398246 -0.485421 14 6 0 -0.782395 -2.492084 -0.919572 15 6 0 0.490415 -1.374530 0.893743 16 6 0 -3.927946 -0.756197 0.452045 17 6 0 -3.406360 -0.231580 -1.795471 18 6 0 2.654451 -0.943913 1.067727 19 6 0 -5.261396 -0.945073 0.149160 20 6 0 -4.735671 -0.411181 -2.152930 21 6 0 -3.265582 2.430091 1.423978 22 6 0 2.398859 -1.204566 2.386722 23 6 0 -5.639456 -0.765144 -1.169067 24 6 0 3.948462 -0.572449 0.486689 25 6 0 -2.960789 3.587766 -0.283869 26 6 0 5.125514 -0.587336 1.242535 27 6 0 4.013482 -0.193754 -0.857875 28 6 0 6.333913 -0.229599 0.676918 29 6 0 5.217025 0.164938 -1.435140 30 6 0 6.385714 0.149489 -0.668519 31 6 0 7.631807 0.517563 -1.258308 32 1 0 -1.523069 -1.984863 1.037302 33 1 0 -0.320101 1.113761 1.116930 34 1 0 -1.683411 0.390876 1.990152 35 1 0 -0.105631 -2.079132 -1.663362 36 1 0 -1.764295 -2.625622 -1.370679 37 1 0 -0.408453 -3.465756 -0.608204 38 1 0 -1.010420 1.231968 -1.319409 39 1 0 -2.678145 0.038966 -2.545202 40 1 0 -5.973072 -1.218176 0.912601 41 1 0 -5.069968 -0.281524 -3.171178 42 1 0 -3.630619 1.985379 2.334529 43 1 0 3.074958 -1.186181 3.223925 44 1 0 -3.084919 4.339747 -1.044809 45 1 0 5.102669 -0.888354 2.280144 46 1 0 3.104149 -0.184321 -1.440062 47 1 0 7.238412 -0.245526 1.267195 48 1 0 5.258742 0.457683 -2.474154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438232 0.000000 3 F 8.724930 4.673664 0.000000 4 O 4.530544 4.238924 6.279355 0.000000 5 N 4.963143 3.359383 6.035755 2.978144 0.000000 6 N 2.557878 5.330517 8.663776 3.065382 4.840025 7 N 5.877681 4.478270 6.276487 2.847429 1.350102 8 N 7.029791 4.490471 5.861708 4.802835 2.184444 9 N 9.327809 12.804949 15.677096 9.453978 11.171641 10 C 3.796959 2.865209 5.650320 1.406188 2.456479 11 C 2.828962 3.122561 6.345167 2.383432 3.808857 12 C 3.563811 2.881537 6.362113 2.397738 1.445306 13 C 4.976199 2.361458 4.124134 2.410799 2.820757 14 C 3.944595 4.149751 6.364092 2.802235 4.992811 15 C 1.742980 4.156700 7.805026 2.977824 4.289630 16 C 5.214535 1.352111 3.580389 3.719103 3.275885 17 C 6.201871 3.606113 3.605183 2.741613 3.625696 18 C 2.533394 6.244815 9.918789 4.307271 5.653254 19 C 6.523244 2.334237 2.339950 4.849952 4.308620 20 C 7.354554 4.101024 2.350043 4.126948 4.582941 21 C 5.804377 3.380338 5.769945 4.213944 1.338897 22 C 1.710469 5.994398 10.105161 5.035597 5.798418 23 C 7.464169 3.583389 1.340382 4.976376 4.842795 24 C 3.971294 7.614574 11.061381 5.099377 6.640759 25 C 6.995788 4.979718 6.141389 4.061813 2.083275 26 C 4.693927 8.700240 12.365179 6.457143 7.751008 27 C 4.960787 8.034328 10.985402 4.829317 6.762571 28 C 6.064801 9.969077 13.457163 7.379042 8.790264 29 C 6.275528 9.391463 12.195466 5.999526 7.929034 30 C 6.748052 10.283560 13.383786 7.185862 8.873244 31 C 8.171107 11.670070 14.634628 8.412198 10.122520 32 H 2.785965 2.397248 6.058531 3.294454 4.032776 33 H 3.268433 3.872380 7.396099 2.520478 2.072837 34 H 3.197807 2.299457 6.435515 3.339065 2.055351 35 H 4.378378 4.981465 6.918642 2.505289 5.180311 36 H 4.813339 3.972687 5.432756 3.085279 5.111426 37 H 3.892954 4.677285 7.046938 3.827139 5.900002 38 H 5.144631 4.525210 6.306533 0.971605 2.525146 39 H 6.396285 4.478953 4.486556 2.329900 3.897571 40 H 6.940264 2.573884 2.603249 5.817117 4.974653 41 H 8.301465 5.180335 2.589041 4.749349 5.409081 42 H 5.661566 2.969384 5.838871 4.863418 2.123582 43 H 2.442979 6.797939 11.062165 6.066141 6.596426 44 H 7.950431 5.972885 6.546984 4.661158 3.120766 45 H 4.423803 8.673499 12.608685 6.945357 7.962298 46 H 4.887998 7.415734 10.060830 3.916882 6.126174 47 H 6.762865 10.823981 14.449644 8.410703 9.682788 48 H 7.095400 9.865837 12.305959 6.166732 8.259140 6 7 8 9 10 6 N 0.000000 7 N 5.189623 0.000000 8 N 7.011265 2.252613 0.000000 9 N 7.589196 10.875867 12.959163 0.000000 10 C 3.195718 2.957257 4.399909 10.324228 0.000000 11 C 2.479535 4.454412 5.821270 10.009737 1.552898 12 C 3.557745 2.420508 3.594635 10.389869 1.543613 13 C 4.629186 3.278667 4.138965 11.743902 1.526197 14 C 2.987508 5.378060 6.877644 10.026707 2.538431 15 C 1.295330 4.927873 6.454473 8.844874 2.525445 16 C 5.499397 4.066285 4.227731 12.860719 2.557632 17 C 5.428828 3.598894 4.513158 12.100474 2.540470 18 C 1.375551 6.059106 7.807470 6.844618 4.384234 19 C 6.822531 4.951250 4.684073 14.146226 3.846061 20 C 6.765049 4.562903 4.944177 13.446967 3.829516 21 C 6.063287 2.197035 1.321000 12.429985 3.518032 22 C 2.309449 6.465651 7.911778 7.751295 4.742376 23 C 7.341378 5.133567 5.003978 14.386080 4.309940 24 C 2.447443 6.817791 8.727743 5.378511 5.494119 25 C 6.494486 1.320389 1.352025 12.023295 4.056637 26 C 3.731959 7.980381 9.799174 4.817952 6.774323 27 C 2.820223 6.673354 8.767278 4.823031 5.562038 28 C 4.862935 8.865427 10.772876 3.498665 7.873296 29 C 4.201196 7.704815 9.839917 3.504965 6.853445 30 C 5.054196 8.745462 10.795167 2.586409 7.911424 31 C 6.446754 9.891827 11.966530 1.159517 9.229233 32 H 3.319704 4.917907 5.899874 10.906758 2.132235 33 H 2.993949 2.714044 4.199036 9.414431 2.149728 34 H 3.954884 3.295409 3.911504 10.989481 2.194937 35 H 2.732849 5.318762 7.082611 9.220365 2.808775 36 H 4.017914 5.451017 6.760513 10.972377 2.749394 37 H 3.233046 6.385350 7.827024 10.080188 3.484646 38 H 3.771962 2.029658 4.130576 9.676763 1.926808 39 H 5.186417 3.553852 4.894124 11.382537 2.708588 40 H 7.564702 5.752648 5.162018 14.996953 4.704215 41 H 7.495336 5.172049 5.586446 13.837585 4.699209 42 H 6.364709 3.221255 2.148076 12.987280 3.911669 43 H 3.348657 7.297928 8.639671 7.720656 5.751135 44 H 7.226865 2.096279 2.143534 12.270772 4.890569 45 H 4.090839 8.352957 10.009207 5.617269 7.058113 46 H 2.439807 5.949053 8.104179 5.641190 4.789410 47 H 5.825804 9.800665 11.641789 3.477744 8.846738 48 H 4.828449 7.870443 10.070388 3.488943 7.186380 11 12 13 14 15 11 C 0.000000 12 C 2.538345 0.000000 13 C 2.515853 2.525000 0.000000 14 C 1.525825 3.889955 3.056274 0.000000 15 C 1.499932 2.873797 3.847348 2.481347 0.000000 16 C 3.168058 3.064642 1.390070 3.845664 4.483230 17 C 3.536810 3.650344 1.392092 3.572432 4.870633 18 C 3.659269 4.387108 5.856584 4.261233 2.213313 19 C 4.438570 4.368792 2.443464 4.857662 5.815683 20 C 4.711406 4.804865 2.431555 4.634622 6.125540 21 C 4.788899 2.523203 3.425644 5.990513 5.372504 22 C 3.901439 4.477389 6.138499 4.765466 2.428999 23 C 5.050043 5.066543 2.783758 5.160970 6.496296 24 C 4.918531 5.519234 6.984643 5.295619 3.573110 25 C 5.580384 3.463453 3.991108 6.489537 6.158081 26 C 6.145445 6.642716 8.276130 6.573140 4.714390 27 C 5.192616 5.792574 6.992411 5.318511 4.107846 28 C 7.332142 7.777490 9.373794 7.636063 5.958553 29 C 6.550664 7.062586 8.257189 6.581688 5.489490 30 C 7.510061 7.964737 9.369538 7.643476 6.286322 31 C 8.881742 9.290673 10.665353 8.942680 7.694857 32 H 1.090315 2.804878 2.630231 2.152958 2.108847 33 H 2.848588 1.088473 3.443039 4.166915 2.626470 34 H 2.714971 1.085651 2.897625 4.194017 3.007372 35 H 2.152876 4.158047 3.520608 1.087089 2.718551 36 H 2.163673 4.222408 2.681231 1.088787 3.431698 37 H 2.157658 4.687265 3.995721 1.088495 2.727093 38 H 3.215960 2.425106 2.679078 3.752390 3.734218 39 H 3.715456 3.899562 2.125257 3.555664 4.885088 40 H 5.156201 5.039200 3.416019 5.650029 6.465406 41 H 5.585880 5.718148 3.413731 5.323494 6.973959 42 H 4.937956 2.858658 3.751732 6.224888 5.508881 43 H 4.932988 5.335641 7.132556 5.809744 3.484980 44 H 6.435270 4.443077 4.772382 7.210494 7.013841 45 H 6.330434 6.801096 8.543542 6.887969 4.840595 46 H 4.539290 5.209037 6.148489 4.549935 3.700655 47 H 8.269133 8.670812 10.354959 8.611755 6.851976 48 H 7.011269 7.507703 8.504951 6.900231 6.118552 16 17 18 19 20 16 C 0.000000 17 C 2.366137 0.000000 18 C 6.613793 6.740828 0.000000 19 C 1.380399 2.780615 7.968965 0.000000 20 C 2.749063 1.388201 8.079006 2.420959 0.000000 21 C 3.396441 4.179613 6.823313 4.123126 4.798777 22 C 6.631175 7.220667 1.368582 7.984581 8.493493 23 C 2.357404 2.379872 8.592095 1.383122 1.382065 24 C 7.878627 7.708298 1.466306 9.223570 9.077872 25 C 4.510763 4.131692 7.341242 5.101661 4.757644 26 C 9.089474 9.063605 2.502770 10.450423 10.430877 27 C 8.068365 7.478942 2.473387 9.359591 8.847153 28 C 10.277822 10.049161 3.768477 11.629343 11.427017 29 C 9.382987 8.640014 3.749757 10.655488 9.995164 30 C 10.413814 9.864074 4.258216 11.726970 11.234012 31 C 11.754815 11.076593 5.685105 13.052010 12.434526 32 H 2.763255 3.826931 4.305366 3.980584 4.793211 33 H 4.117689 4.451631 3.617237 5.439832 5.702166 34 H 2.952878 4.205585 4.631368 4.239810 5.208139 35 H 4.564559 3.784933 4.045444 5.581509 4.945605 36 H 3.390937 2.933985 5.319707 4.166997 3.787445 37 H 4.566473 4.566941 4.306950 5.520734 5.517375 38 H 3.950040 2.847655 4.885095 4.996699 4.155983 39 H 3.343318 1.079624 6.515817 3.860195 2.142411 40 H 2.146643 3.859409 8.633275 1.078847 3.402923 41 H 3.828482 2.159318 8.835933 3.391399 1.079534 42 H 3.338920 4.692771 7.048946 4.002851 5.205951 43 H 7.543797 8.253065 2.210138 8.888594 9.514048 44 H 5.377724 4.643689 8.082094 5.838830 5.150169 45 H 9.214740 9.457567 2.732547 10.581028 10.801518 46 H 7.304620 6.520374 2.658611 8.549077 7.875432 47 H 11.207712 11.076610 4.641145 12.569191 12.454050 48 H 9.717581 8.718927 4.614295 10.932648 10.037251 21 22 23 24 25 21 C 0.000000 22 C 6.798786 0.000000 23 C 4.750652 8.800639 0.000000 24 C 7.869954 2.531988 9.731744 0.000000 25 C 2.085631 7.669702 5.187163 8.101783 0.000000 26 C 8.918984 3.020726 11.033224 1.398920 9.227659 27 C 8.066981 3.762467 9.674841 1.398389 7.954233 28 C 9.989111 4.399845 12.126667 2.417460 10.093903 29 C 9.233639 4.942088 10.899497 2.417937 8.939676 30 C 10.135443 5.202209 12.070287 2.792114 9.966284 31 C 11.384441 6.605734 13.333407 4.219026 11.071530 32 H 4.762110 4.220346 4.827052 5.677652 5.904806 33 H 3.240811 3.792065 6.087003 4.632616 3.880228 34 H 2.642388 4.400867 5.193009 5.908162 4.125891 35 H 6.312690 4.841541 5.709126 4.829956 6.493740 36 H 5.968601 5.785267 4.303359 6.348301 6.420198 37 H 6.859589 4.686531 5.913652 5.343474 7.508115 38 H 3.747990 5.594220 5.043713 5.577492 3.228942 39 H 4.670862 7.186530 3.362991 7.312872 4.217522 40 H 4.571855 8.500733 2.156358 9.951643 5.796764 41 H 5.632418 9.355514 2.136973 9.736360 5.268453 42 H 1.077090 6.821516 4.886306 8.209717 3.142026 43 H 7.517956 1.076269 9.768145 2.938049 8.457271 44 H 3.126394 8.519779 5.709730 8.714563 1.076993 45 H 9.042827 2.724323 11.282974 2.156031 9.572313 46 H 7.457302 4.022762 8.767065 2.139131 7.235254 47 H 10.840544 5.059088 13.116588 3.397034 11.005618 48 H 9.578618 5.879636 11.043970 3.397734 9.063964 26 27 28 29 30 26 C 0.000000 27 C 2.408993 0.000000 28 C 1.381349 2.782315 0.000000 29 C 2.782847 1.382176 2.421547 0.000000 30 C 2.404817 2.404404 1.398783 1.397777 0.000000 31 C 3.708978 3.709259 2.447015 2.446791 1.426912 32 H 6.796975 6.119899 8.058722 7.494230 8.367445 33 H 5.706508 4.938562 6.802509 6.170340 7.006112 34 H 6.919342 6.395907 8.147825 7.707119 8.499269 35 H 6.167218 4.601146 7.096859 5.780882 6.934985 36 H 7.645454 6.289646 8.689911 7.518657 8.638108 37 H 6.506560 5.506527 7.588396 6.746240 7.696384 38 H 6.893701 5.242641 7.749886 6.319257 7.503214 39 H 8.696913 6.905005 9.574517 7.973820 9.256764 40 H 11.121396 10.193885 12.348875 11.517081 12.534354 41 H 11.114056 9.373800 12.035740 10.442001 11.733785 42 H 9.191365 8.565766 10.341456 9.788014 10.616766 43 H 2.913641 4.304280 4.245360 5.302910 5.281689 44 H 9.844761 8.424658 10.609320 9.300734 10.363047 45 H 1.080632 3.393518 2.126088 3.863397 3.379044 46 H 3.382997 1.079776 3.861999 2.141553 3.387532 47 H 2.140509 3.862484 1.080184 3.399574 2.151772 48 H 3.863107 2.141822 3.399648 1.080273 2.150666 31 32 33 34 35 31 C 0.000000 32 H 9.764411 0.000000 33 H 8.320460 3.324898 0.000000 34 H 9.866196 2.564716 1.773046 0.000000 35 H 8.171587 3.051493 4.239173 4.683854 0.000000 36 H 9.908530 2.503425 4.717720 4.516745 1.770729 37 H 8.996402 2.478529 4.894474 4.821886 1.768555 38 H 8.671920 4.020561 2.535008 3.480452 3.449686 39 H 10.400974 4.273689 4.486286 4.656476 3.447000 40 H 13.885906 4.517288 6.118477 4.706523 6.465578 41 H 12.869837 5.761351 6.549499 6.209688 5.490860 42 H 11.912397 4.678396 3.633427 2.540208 6.702904 43 H 6.614985 5.153742 4.610378 5.162497 5.899074 44 H 11.379934 6.839244 4.767003 5.173857 7.103575 45 H 4.570971 6.829890 5.896437 6.911686 6.640450 46 H 4.585342 5.548913 4.466399 5.917597 3.734013 47 H 2.667439 8.935418 7.681234 8.973661 8.116972 48 H 2.667078 8.018062 6.667069 8.253967 5.989099 36 37 38 39 40 36 H 0.000000 37 H 1.767909 0.000000 38 H 3.930898 4.789237 0.000000 39 H 3.051991 4.602884 2.388959 0.000000 40 H 4.990799 6.191079 5.967663 4.938963 0.000000 41 H 4.434418 6.199830 4.711649 2.493066 4.286043 42 H 6.202665 6.982615 4.558984 5.339241 4.215652 43 H 6.826473 5.658253 6.571122 8.239053 9.338634 44 H 7.096943 8.263170 3.746631 4.573113 6.562270 45 H 7.968802 6.734837 7.404216 9.202442 11.164722 46 H 5.446697 4.878337 4.353172 5.891189 9.433972 47 H 9.678428 8.506559 8.770219 10.627953 13.251985 48 H 7.749030 7.140885 6.421475 7.948241 11.850412 41 42 43 44 45 41 H 0.000000 42 H 6.125633 0.000000 43 H 10.394978 7.470916 0.000000 44 H 5.460588 4.154608 9.311394 0.000000 45 H 11.557149 9.194108 2.256333 10.267666 0.000000 46 H 8.355980 8.019491 4.770466 7.676456 4.281318 47 H 13.084214 11.146837 4.695527 11.530015 2.449630 48 H 10.378560 10.221449 6.319755 9.312901 4.943634 46 47 48 46 H 0.000000 47 H 4.942178 0.000000 48 H 2.474628 4.290838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898509 0.0623375 0.0603711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.7784790995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.7386430418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000226 -0.000056 -0.000701 Rot= 1.000000 0.000131 0.000032 0.000130 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3652 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 4.83D-15 for 2606 2159. Error on total polarization charges = 0.00934 SCF Done: E(RPW6B95D3) = -1797.55679917 A.U. after 9 cycles NFock= 9 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 -0.000114208 -0.000024891 0.000175351 2 9 0.000127397 -0.000049664 0.000199453 3 9 0.000408128 0.000059211 0.000113497 4 8 -0.000180024 0.000352723 -0.000001410 5 7 0.000268239 -0.000200220 0.000076081 6 7 -0.000227054 -0.000258626 0.000390677 7 7 -0.000124544 -0.000091768 -0.000016838 8 7 0.000581050 -0.000481182 0.000045832 9 7 -0.000323875 0.000020264 -0.000179301 10 6 0.000223667 0.000239360 -0.000253328 11 6 0.000055519 -0.000041519 0.000025771 12 6 -0.000197189 0.000176732 0.000086004 13 6 -0.000174171 -0.000064485 0.000203626 14 6 -0.000044021 -0.000128570 -0.000228724 15 6 0.000146455 0.000269977 -0.000355381 16 6 -0.000071478 0.000052603 -0.000264777 17 6 -0.000115013 -0.000080306 -0.000143386 18 6 -0.000036560 0.000061484 0.000058977 19 6 0.000260058 0.000026735 0.000089662 20 6 0.000170560 -0.000036543 0.000113857 21 6 -0.000451451 0.000187824 0.000255070 22 6 0.000124743 0.000013812 -0.000043823 23 6 -0.000642415 -0.000072644 -0.000303783 24 6 0.000178793 -0.000069583 0.000089643 25 6 -0.000034232 0.000333185 -0.000277119 26 6 0.000048665 0.000095444 -0.000152961 27 6 0.000005389 0.000064953 -0.000319128 28 6 -0.000192712 -0.000064589 0.000092786 29 6 -0.000104604 -0.000109601 0.000364977 30 6 -0.000138472 0.000137207 -0.000516758 31 6 0.000538304 -0.000069308 0.000485310 32 1 -0.000095260 -0.000108656 0.000115766 33 1 0.000060294 -0.000038577 0.000020521 34 1 -0.000016320 -0.000070630 -0.000051043 35 1 -0.000009582 0.000026839 0.000105496 36 1 0.000022497 -0.000023002 0.000010678 37 1 0.000000903 0.000002413 -0.000017130 38 1 -0.000025534 -0.000086891 -0.000091829 39 1 0.000091677 0.000053141 0.000095611 40 1 -0.000029906 0.000006371 -0.000019699 41 1 -0.000063163 0.000008842 -0.000000624 42 1 -0.000027913 -0.000063366 0.000007764 43 1 0.000052099 -0.000005393 -0.000023925 44 1 0.000013820 0.000026503 -0.000029831 45 1 -0.000005735 -0.000007151 0.000065205 46 1 -0.000029267 -0.000014641 0.000070760 47 1 0.000060923 0.000019424 -0.000016966 48 1 0.000035523 0.000026759 -0.000050611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642415 RMS 0.000182836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672901 RMS 0.000108180 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= -1.02D-06 DEPred=-1.02D-05 R= 1.00D-01 Trust test= 1.00D-01 RLast= 4.21D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00173 0.00316 0.00330 0.00433 0.00606 Eigenvalues --- 0.01018 0.01185 0.01319 0.01452 0.01669 Eigenvalues --- 0.01720 0.01744 0.01784 0.01843 0.02017 Eigenvalues --- 0.02111 0.02121 0.02180 0.02187 0.02202 Eigenvalues --- 0.02224 0.02225 0.02228 0.02229 0.02256 Eigenvalues --- 0.02261 0.02274 0.02285 0.02290 0.02313 Eigenvalues --- 0.02318 0.02331 0.02362 0.02432 0.02522 Eigenvalues --- 0.02560 0.02602 0.03635 0.03975 0.04795 Eigenvalues --- 0.05235 0.05453 0.05674 0.05729 0.05786 Eigenvalues --- 0.05978 0.06469 0.07680 0.09266 0.12648 Eigenvalues --- 0.15492 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16015 0.16125 0.16172 0.16804 Eigenvalues --- 0.17387 0.17717 0.18577 0.22026 0.22253 Eigenvalues --- 0.22404 0.23000 0.23448 0.23638 0.23971 Eigenvalues --- 0.24113 0.24472 0.24842 0.24900 0.24970 Eigenvalues --- 0.24999 0.25000 0.25000 0.25172 0.26743 Eigenvalues --- 0.26758 0.26989 0.29031 0.29693 0.29927 Eigenvalues --- 0.30728 0.31682 0.33009 0.34007 0.34719 Eigenvalues --- 0.34954 0.34972 0.35011 0.35277 0.35465 Eigenvalues --- 0.35853 0.35934 0.35956 0.35996 0.36039 Eigenvalues --- 0.36051 0.36144 0.36257 0.36350 0.36466 Eigenvalues --- 0.36762 0.39450 0.41328 0.42140 0.42894 Eigenvalues --- 0.43504 0.43860 0.45096 0.46111 0.46605 Eigenvalues --- 0.47255 0.47460 0.47979 0.48043 0.48090 Eigenvalues --- 0.48385 0.48840 0.49164 0.49647 0.52771 Eigenvalues --- 0.53198 0.53770 0.55635 0.57454 0.60781 Eigenvalues --- 0.62221 0.66350 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.72731676D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59770 0.70573 -0.33821 -0.10895 0.14374 Iteration 1 RMS(Cart)= 0.00766354 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29376 0.00020 0.00043 0.00027 0.00071 3.29446 R2 3.23232 0.00020 0.00034 0.00022 0.00056 3.23287 R3 2.55512 0.00023 0.00039 0.00010 0.00049 2.55561 R4 2.53296 -0.00043 -0.00055 -0.00021 -0.00076 2.53219 R5 2.65731 0.00006 -0.00078 0.00054 -0.00024 2.65707 R6 1.83607 -0.00007 -0.00005 0.00001 -0.00004 1.83603 R7 2.55132 0.00015 -0.00047 0.00063 0.00016 2.55148 R8 2.73123 -0.00036 -0.00035 -0.00027 -0.00062 2.73061 R9 2.53015 0.00012 0.00057 -0.00023 0.00035 2.53050 R10 2.44782 -0.00039 -0.00044 -0.00013 -0.00057 2.44725 R11 2.59941 -0.00004 -0.00034 0.00024 -0.00010 2.59931 R12 2.49517 -0.00009 0.00018 -0.00020 -0.00001 2.49516 R13 2.49633 -0.00025 -0.00081 0.00032 -0.00049 2.49584 R14 2.55496 0.00003 -0.00029 0.00020 -0.00009 2.55486 R15 2.19117 -0.00021 -0.00012 -0.00001 -0.00013 2.19104 R16 2.93455 0.00020 -0.00030 0.00101 0.00071 2.93526 R17 2.91701 -0.00007 -0.00021 0.00013 -0.00008 2.91692 R18 2.88409 0.00003 0.00002 0.00007 0.00009 2.88418 R19 2.88339 0.00017 -0.00017 0.00041 0.00024 2.88364 R20 2.83446 0.00008 -0.00026 0.00035 0.00008 2.83454 R21 2.06040 0.00018 0.00025 0.00010 0.00035 2.06075 R22 2.05692 0.00005 0.00006 0.00003 0.00009 2.05701 R23 2.05158 -0.00001 0.00008 -0.00015 -0.00007 2.05151 R24 2.62685 -0.00018 -0.00010 -0.00016 -0.00026 2.62659 R25 2.63067 -0.00001 -0.00008 0.00014 0.00006 2.63073 R26 2.05430 -0.00007 0.00004 -0.00015 -0.00012 2.05419 R27 2.05751 -0.00002 0.00002 -0.00002 -0.00000 2.05751 R28 2.05696 -0.00000 0.00004 -0.00004 0.00000 2.05696 R29 2.60858 -0.00007 -0.00005 -0.00007 -0.00011 2.60846 R30 2.62332 -0.00003 -0.00010 -0.00005 -0.00015 2.62317 R31 2.04019 0.00001 0.00004 -0.00001 0.00004 2.04023 R32 2.58624 -0.00007 0.00002 -0.00013 -0.00011 2.58614 R33 2.77092 0.00009 -0.00008 0.00020 0.00012 2.77104 R34 2.61372 0.00015 -0.00002 0.00022 0.00020 2.61392 R35 2.03873 0.00000 -0.00004 0.00004 0.00001 2.03873 R36 2.61172 0.00001 0.00002 0.00008 0.00010 2.61182 R37 2.04002 0.00002 -0.00003 0.00007 0.00004 2.04007 R38 2.03541 0.00004 -0.00003 0.00011 0.00008 2.03548 R39 2.03385 0.00002 -0.00007 0.00009 0.00002 2.03387 R40 2.64358 -0.00008 -0.00025 0.00004 -0.00022 2.64336 R41 2.64257 0.00010 -0.00033 0.00045 0.00011 2.64268 R42 2.03522 0.00004 -0.00012 0.00017 0.00005 2.03527 R43 2.61037 -0.00011 0.00007 -0.00018 -0.00011 2.61027 R44 2.04210 0.00007 0.00011 0.00004 0.00015 2.04225 R45 2.61193 -0.00009 0.00011 -0.00022 -0.00011 2.61182 R46 2.04048 -0.00001 0.00014 -0.00013 0.00001 2.04049 R47 2.64332 0.00004 -0.00028 0.00028 0.00000 2.64332 R48 2.04125 0.00004 0.00002 0.00006 0.00008 2.04133 R49 2.64142 -0.00006 -0.00014 0.00003 -0.00011 2.64130 R50 2.04142 0.00006 -0.00000 0.00010 0.00010 2.04153 R51 2.69647 0.00005 0.00025 -0.00013 0.00013 2.69660 A1 1.56012 -0.00001 -0.00045 0.00031 -0.00014 1.55999 A2 1.86456 0.00010 -0.00056 0.00114 0.00058 1.86513 A3 2.09317 -0.00026 -0.00054 0.00020 -0.00034 2.09284 A4 1.91252 0.00006 -0.00004 -0.00003 -0.00007 1.91245 A5 2.26800 0.00020 0.00046 -0.00003 0.00043 2.26843 A6 1.95289 0.00025 0.00013 0.00046 0.00059 1.95348 A7 1.78958 0.00010 -0.00098 0.00137 0.00039 1.78997 A8 1.79003 0.00046 -0.00118 0.00212 0.00095 1.79097 A9 1.87110 0.00028 -0.00068 0.00186 0.00118 1.87227 A10 1.89649 -0.00003 -0.00069 0.00105 0.00036 1.89685 A11 1.92912 -0.00010 0.00022 -0.00049 -0.00027 1.92885 A12 1.92192 -0.00025 0.00035 -0.00137 -0.00102 1.92090 A13 1.91259 -0.00008 -0.00003 -0.00070 -0.00074 1.91185 A14 1.93166 0.00018 0.00079 -0.00028 0.00050 1.93216 A15 1.93861 0.00009 -0.00052 0.00067 0.00014 1.93875 A16 1.94818 -0.00012 -0.00052 0.00017 -0.00034 1.94783 A17 1.85397 -0.00001 0.00005 -0.00022 -0.00017 1.85380 A18 1.92303 0.00006 -0.00051 0.00064 0.00013 1.92316 A19 1.91357 -0.00003 0.00103 -0.00068 0.00035 1.91392 A20 1.88429 -0.00000 0.00056 -0.00067 -0.00011 1.88417 A21 1.92859 -0.00004 -0.00016 0.00048 0.00032 1.92891 A22 1.90195 -0.00004 0.00005 0.00000 0.00005 1.90200 A23 1.88066 0.00013 0.00052 0.00005 0.00057 1.88123 A24 1.88978 -0.00001 -0.00089 0.00024 -0.00064 1.88914 A25 1.95503 -0.00005 0.00029 -0.00058 -0.00029 1.95474 A26 1.90726 0.00001 0.00019 -0.00019 0.00001 1.90727 A27 2.13806 -0.00003 0.00048 0.00013 0.00062 2.13868 A28 2.11138 -0.00003 -0.00037 -0.00021 -0.00058 2.11080 A29 2.03374 0.00006 -0.00011 0.00007 -0.00004 2.03370 A30 1.91677 -0.00013 -0.00073 -0.00014 -0.00087 1.91589 A31 1.92997 0.00004 -0.00003 0.00026 0.00023 1.93020 A32 1.92192 0.00003 0.00023 -0.00008 0.00015 1.92207 A33 1.90132 0.00005 0.00020 0.00011 0.00031 1.90164 A34 1.89826 0.00003 0.00013 -0.00001 0.00011 1.89838 A35 1.89507 -0.00002 0.00022 -0.00014 0.00008 1.89515 A36 1.98732 -0.00012 0.00023 -0.00052 -0.00030 1.98702 A37 2.11682 0.00012 0.00016 0.00028 0.00044 2.11727 A38 2.17903 0.00000 -0.00039 0.00024 -0.00015 2.17888 A39 2.07498 -0.00007 0.00008 -0.00007 0.00001 2.07500 A40 2.04813 0.00009 -0.00014 0.00015 0.00001 2.04814 A41 2.16003 -0.00002 0.00006 -0.00008 -0.00002 2.16002 A42 2.12909 -0.00001 -0.00000 0.00003 0.00003 2.12912 A43 2.06026 -0.00013 -0.00056 -0.00029 -0.00086 2.05940 A44 2.09382 0.00014 0.00056 0.00027 0.00083 2.09465 A45 2.00046 -0.00005 -0.00013 -0.00005 -0.00018 2.00027 A46 2.07470 -0.00009 -0.00053 0.00016 -0.00037 2.07433 A47 2.20802 0.00014 0.00066 -0.00011 0.00055 2.20856 A48 2.04358 0.00007 0.00017 0.00012 0.00028 2.04386 A49 2.11366 0.00000 0.00010 -0.00003 0.00007 2.11373 A50 2.12594 -0.00007 -0.00026 -0.00009 -0.00035 2.12559 A51 2.06693 0.00002 0.00024 -0.00004 0.00020 2.06712 A52 2.12219 0.00005 0.00017 0.00010 0.00028 2.12246 A53 2.09407 -0.00007 -0.00041 -0.00006 -0.00047 2.09360 A54 1.92717 -0.00031 0.00076 -0.00127 -0.00051 1.92666 A55 2.14097 0.00014 -0.00029 0.00022 -0.00008 2.14089 A56 2.21503 0.00017 -0.00047 0.00106 0.00059 2.21562 A57 1.92398 -0.00007 0.00022 -0.00020 0.00002 1.92400 A58 2.10799 0.00009 0.00005 0.00026 0.00031 2.10829 A59 2.25122 -0.00002 -0.00027 -0.00006 -0.00033 2.25089 A60 2.06714 0.00005 0.00013 0.00007 0.00020 2.06734 A61 2.08305 0.00007 0.00022 0.00003 0.00025 2.08330 A62 2.13300 -0.00012 -0.00035 -0.00010 -0.00045 2.13255 A63 2.12438 0.00008 0.00054 -0.00024 0.00030 2.12467 A64 2.08363 -0.00009 -0.00051 0.00012 -0.00039 2.08323 A65 2.07518 0.00001 -0.00003 0.00012 0.00010 2.07528 A66 2.00526 -0.00032 0.00143 -0.00219 -0.00076 2.00450 A67 2.12264 0.00014 -0.00058 0.00094 0.00036 2.12301 A68 2.15527 0.00018 -0.00085 0.00124 0.00039 2.15566 A69 2.10838 0.00000 0.00007 -0.00012 -0.00005 2.10833 A70 2.09899 -0.00000 -0.00020 0.00010 -0.00010 2.09889 A71 2.07579 0.00000 0.00012 0.00003 0.00015 2.07594 A72 2.10870 -0.00008 -0.00024 -0.00003 -0.00027 2.10843 A73 2.07331 -0.00004 -0.00051 0.00010 -0.00040 2.07291 A74 2.10117 0.00012 0.00075 -0.00007 0.00068 2.10185 A75 2.09028 0.00005 0.00022 -0.00002 0.00020 2.09048 A76 2.10011 0.00003 0.00035 -0.00011 0.00024 2.10035 A77 2.09279 -0.00008 -0.00057 0.00013 -0.00044 2.09234 A78 2.08992 0.00010 0.00050 -0.00012 0.00038 2.09029 A79 2.10093 -0.00001 0.00007 0.00001 0.00008 2.10101 A80 2.09234 -0.00008 -0.00057 0.00011 -0.00046 2.09188 A81 2.09390 -0.00008 -0.00052 0.00017 -0.00035 2.09355 A82 2.09418 -0.00013 0.00002 -0.00008 -0.00005 2.09413 A83 2.09510 0.00021 0.00050 -0.00010 0.00040 2.09550 A84 3.13379 0.00067 0.00713 -0.00095 0.00619 3.13997 A85 3.14221 -0.00003 -0.00072 0.00053 -0.00019 3.14202 D1 0.00456 0.00003 -0.00012 0.00052 0.00040 0.00496 D2 -3.13134 0.00002 0.00100 0.00002 0.00101 -3.13032 D3 -0.00469 -0.00001 -0.00016 0.00016 -0.00000 -0.00469 D4 3.13353 -0.00000 -0.00020 0.00003 -0.00018 3.13335 D5 -2.88389 -0.00000 0.00299 -0.00253 0.00046 -2.88343 D6 -0.80715 -0.00016 0.00265 -0.00254 0.00011 -0.80705 D7 1.31568 -0.00001 0.00332 -0.00252 0.00079 1.31647 D8 3.02267 0.00007 -0.00000 0.00063 0.00063 3.02330 D9 0.01437 0.00005 0.00077 -0.00033 0.00045 0.01482 D10 -1.01430 0.00002 0.00081 -0.00209 -0.00128 -1.01559 D11 1.06010 -0.00003 -0.00034 -0.00151 -0.00185 1.05825 D12 3.12775 0.00003 0.00021 -0.00170 -0.00149 3.12626 D13 1.96323 0.00003 -0.00022 -0.00091 -0.00112 1.96210 D14 -2.24555 -0.00003 -0.00137 -0.00032 -0.00169 -2.24724 D15 -0.17791 0.00003 -0.00081 -0.00052 -0.00133 -0.17924 D16 -0.02083 -0.00005 -0.00076 0.00028 -0.00047 -0.02131 D17 3.12720 -0.00004 -0.00127 0.00012 -0.00115 3.12605 D18 -3.01162 -0.00003 0.00023 -0.00083 -0.00060 -3.01222 D19 0.13641 -0.00002 -0.00029 -0.00099 -0.00127 0.13514 D20 -0.00303 -0.00004 0.00038 -0.00105 -0.00067 -0.00371 D21 3.13263 -0.00003 -0.00078 -0.00053 -0.00131 3.13131 D22 -0.00073 0.00003 -0.00052 0.00120 0.00068 -0.00005 D23 -3.13693 0.00002 0.00016 0.00086 0.00103 -3.13590 D24 -0.00371 -0.00003 -0.00059 0.00031 -0.00028 -0.00399 D25 3.13223 -0.00002 -0.00031 0.00002 -0.00029 3.13194 D26 0.01712 0.00003 0.00035 -0.00006 0.00029 0.01741 D27 -3.13125 0.00002 0.00089 0.00010 0.00099 -3.13025 D28 -0.00822 -0.00000 0.00017 -0.00017 0.00000 -0.00822 D29 3.13914 -0.00001 -0.00012 0.00013 0.00001 3.13915 D30 -0.92015 0.00000 0.00456 -0.00065 0.00391 -0.91624 D31 1.23356 0.00006 0.00315 0.00078 0.00393 1.23749 D32 -2.99991 -0.00001 0.00357 -0.00006 0.00351 -2.99639 D33 -2.98041 0.00001 0.00558 -0.00224 0.00335 -2.97706 D34 -0.82670 0.00007 0.00417 -0.00081 0.00337 -0.82333 D35 1.22302 -0.00000 0.00460 -0.00165 0.00295 1.22597 D36 1.17406 -0.00000 0.00440 -0.00054 0.00386 1.17792 D37 -2.95542 0.00006 0.00299 0.00090 0.00388 -2.95153 D38 -0.90569 -0.00001 0.00341 0.00005 0.00346 -0.90223 D39 1.29369 -0.00020 -0.00295 -0.00225 -0.00520 1.28849 D40 -0.78809 -0.00012 -0.00237 -0.00268 -0.00505 -0.79314 D41 -2.89241 -0.00009 -0.00221 -0.00224 -0.00445 -2.89686 D42 -2.94496 -0.00003 -0.00397 -0.00017 -0.00414 -2.94910 D43 1.25645 0.00005 -0.00339 -0.00060 -0.00399 1.25245 D44 -0.84788 0.00008 -0.00323 -0.00016 -0.00339 -0.85127 D45 -0.82759 -0.00018 -0.00326 -0.00215 -0.00541 -0.83300 D46 -2.90937 -0.00010 -0.00268 -0.00258 -0.00526 -2.91463 D47 1.26949 -0.00007 -0.00252 -0.00214 -0.00466 1.26483 D48 -3.03723 0.00005 0.00082 0.00340 0.00422 -3.03301 D49 0.10341 0.00008 0.00187 0.00355 0.00543 0.10883 D50 1.18758 -0.00018 0.00155 0.00185 0.00339 1.19097 D51 -1.95497 -0.00015 0.00260 0.00200 0.00460 -1.95037 D52 -0.93530 0.00007 0.00061 0.00421 0.00482 -0.93047 D53 2.20534 0.00010 0.00167 0.00436 0.00603 2.21137 D54 1.12690 -0.00001 -0.00077 0.00161 0.00084 1.12774 D55 -0.97194 -0.00002 -0.00053 0.00140 0.00087 -0.97107 D56 -3.06632 -0.00004 -0.00093 0.00146 0.00053 -3.06579 D57 -1.04115 0.00003 0.00063 0.00047 0.00109 -1.04006 D58 -3.13998 0.00002 0.00086 0.00025 0.00112 -3.13886 D59 1.04882 0.00001 0.00046 0.00032 0.00078 1.04960 D60 -3.11262 0.00001 -0.00038 0.00132 0.00094 -3.11168 D61 1.07173 0.00001 -0.00015 0.00111 0.00097 1.07270 D62 -1.02265 -0.00001 -0.00055 0.00117 0.00063 -1.02202 D63 1.86569 -0.00011 0.00228 -0.00246 -0.00017 1.86551 D64 -1.26956 -0.00011 0.00352 -0.00301 0.00052 -1.26904 D65 -2.25498 -0.00003 0.00088 -0.00102 -0.00014 -2.25512 D66 0.89296 -0.00004 0.00212 -0.00157 0.00055 0.89350 D67 -0.16567 -0.00003 0.00217 -0.00188 0.00029 -0.16538 D68 2.98227 -0.00004 0.00341 -0.00244 0.00098 2.98325 D69 0.00577 0.00000 0.00038 0.00051 0.00088 0.00665 D70 3.13833 0.00002 0.00064 0.00035 0.00098 3.13931 D71 -3.13491 -0.00003 -0.00063 0.00036 -0.00027 -3.13518 D72 -0.00235 -0.00001 -0.00037 0.00020 -0.00018 -0.00252 D73 -3.13994 -0.00002 -0.00063 -0.00060 -0.00123 -3.14116 D74 0.00906 -0.00004 -0.00050 -0.00124 -0.00174 0.00732 D75 0.00075 0.00000 0.00036 -0.00045 -0.00009 0.00066 D76 -3.13344 -0.00002 0.00049 -0.00109 -0.00060 -3.13404 D77 3.13494 0.00002 0.00036 0.00004 0.00040 3.13534 D78 -0.00355 0.00002 0.00039 0.00003 0.00042 -0.00312 D79 0.00225 0.00001 0.00011 0.00020 0.00031 0.00256 D80 -3.13623 0.00001 0.00014 0.00019 0.00033 -3.13591 D81 0.00080 0.00000 -0.00009 0.00030 0.00021 0.00100 D82 -3.14015 -0.00001 -0.00006 -0.00019 -0.00025 -3.14040 D83 3.13485 0.00002 -0.00023 0.00095 0.00072 3.13557 D84 -0.00610 0.00001 -0.00019 0.00046 0.00027 -0.00584 D85 0.00413 -0.00001 0.00041 -0.00079 -0.00037 0.00376 D86 -3.13373 -0.00002 0.00046 -0.00064 -0.00018 -3.13391 D87 3.13985 -0.00000 -0.00034 -0.00042 -0.00075 3.13909 D88 0.00198 -0.00001 -0.00030 -0.00027 -0.00056 0.00142 D89 -3.02314 -0.00005 0.00108 -0.00109 -0.00001 -3.02315 D90 0.11747 -0.00003 0.00110 -0.00041 0.00069 0.11816 D91 0.12456 -0.00006 0.00185 -0.00147 0.00038 0.12494 D92 -3.01802 -0.00004 0.00188 -0.00079 0.00108 -3.01693 D93 -3.14153 0.00000 -0.00025 0.00026 0.00001 -3.14152 D94 -0.00054 -0.00000 0.00019 -0.00037 -0.00018 -0.00072 D95 -0.00306 0.00001 -0.00028 0.00027 -0.00001 -0.00308 D96 3.13792 0.00000 0.00016 -0.00036 -0.00020 3.13772 D97 3.14007 -0.00001 0.00025 -0.00051 -0.00026 3.13981 D98 -0.00092 -0.00000 -0.00020 0.00013 -0.00007 -0.00098 D99 -0.00216 0.00001 0.00021 -0.00002 0.00019 -0.00197 D100 3.14004 0.00001 -0.00023 0.00061 0.00038 3.14043 D101 -3.13796 0.00001 0.00019 0.00049 0.00068 -3.13728 D102 0.01253 0.00000 0.00048 0.00021 0.00069 0.01322 D103 0.00462 -0.00001 0.00017 -0.00018 -0.00002 0.00460 D104 -3.12808 -0.00001 0.00046 -0.00046 -0.00001 -3.12809 D105 3.13909 -0.00001 -0.00023 -0.00046 -0.00069 3.13841 D106 -0.00064 -0.00001 -0.00022 -0.00028 -0.00049 -0.00114 D107 -0.00346 0.00001 -0.00021 0.00020 -0.00001 -0.00346 D108 3.13999 0.00001 -0.00019 0.00038 0.00019 3.14018 D109 -0.00282 0.00000 -0.00002 0.00008 0.00006 -0.00276 D110 -3.13970 -0.00000 0.00009 -0.00015 -0.00005 -3.13975 D111 3.13000 0.00001 -0.00031 0.00036 0.00004 3.13004 D112 -0.00688 0.00000 -0.00020 0.00013 -0.00007 -0.00695 D113 0.00052 -0.00000 0.00010 -0.00011 -0.00001 0.00051 D114 -3.14003 0.00000 0.00002 0.00009 0.00011 -3.13992 D115 3.14023 -0.00001 0.00009 -0.00029 -0.00021 3.14002 D116 -0.00032 -0.00000 0.00000 -0.00010 -0.00009 -0.00041 D117 -0.00019 0.00000 -0.00008 0.00001 -0.00007 -0.00026 D118 -3.13958 -0.00001 0.00003 -0.00025 -0.00022 -3.13979 D119 3.13671 0.00001 -0.00020 0.00024 0.00004 3.13675 D120 -0.00268 0.00000 -0.00008 -0.00002 -0.00011 -0.00279 D121 0.00133 -0.00000 0.00004 0.00000 0.00005 0.00138 D122 3.14072 0.00000 -0.00007 0.00026 0.00020 3.14091 D123 -3.14130 -0.00000 0.00013 -0.00020 -0.00007 -3.14137 D124 -0.00191 0.00000 0.00001 0.00007 0.00008 -0.00184 Item Value Threshold Converged? Maximum Force 0.000673 0.000002 NO RMS Force 0.000108 0.000001 NO Maximum Displacement 0.046876 0.000006 NO RMS Displacement 0.007667 0.000004 NO Predicted change in Energy=-7.458146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743710 -1.600663 2.602060 2 9 0 -3.554008 -0.915069 1.744105 3 9 0 -6.931100 -0.944235 -1.486702 4 8 0 -0.780943 0.291150 -1.226563 5 7 0 -2.162095 1.987729 0.790237 6 7 0 1.557724 -1.049041 0.240894 7 7 0 -1.951568 2.720439 -0.324131 8 7 0 -3.770778 3.464800 0.774958 9 7 0 8.639697 0.829732 -1.730925 10 6 0 -1.499931 -0.195428 -0.120534 11 6 0 -0.868472 -1.557752 0.276954 12 6 0 -1.361209 0.811473 1.041152 13 6 0 -2.967859 -0.400080 -0.484846 14 6 0 -0.782895 -2.494501 -0.924593 15 6 0 0.487989 -1.379252 0.891836 16 6 0 -3.929140 -0.753159 0.454933 17 6 0 -3.409331 -0.238702 -1.795215 18 6 0 2.651603 -0.946857 1.068526 19 6 0 -5.262993 -0.942023 0.154102 20 6 0 -4.739025 -0.418835 -2.150671 21 6 0 -3.255422 2.434648 1.421139 22 6 0 2.395145 -1.209254 2.386949 23 6 0 -5.642452 -0.767686 -1.164584 24 6 0 3.945293 -0.572610 0.488398 25 6 0 -2.941285 3.593552 -0.284855 26 6 0 5.122207 -0.586430 1.244266 27 6 0 4.009532 -0.191406 -0.855557 28 6 0 6.329846 -0.225248 0.679355 29 6 0 5.212454 0.170716 -1.431831 30 6 0 6.381196 0.156400 -0.665377 31 6 0 7.626740 0.528270 -1.254104 32 1 0 -1.525900 -1.989245 1.032462 33 1 0 -0.315459 1.104435 1.115043 34 1 0 -1.682332 0.387311 1.987473 35 1 0 -0.104239 -2.080536 -1.666004 36 1 0 -1.764005 -2.626564 -1.377843 37 1 0 -0.410227 -3.468926 -0.614044 38 1 0 -1.012996 1.229692 -1.322837 39 1 0 -2.681030 0.028570 -2.546065 40 1 0 -5.974320 -1.210963 0.919349 41 1 0 -5.074483 -0.293132 -3.169057 42 1 0 -3.624818 1.989870 2.329948 43 1 0 3.070752 -1.190957 3.224561 44 1 0 -3.060113 4.347428 -1.044800 45 1 0 5.099772 -0.889363 2.281410 46 1 0 3.099926 -0.182794 -1.437339 47 1 0 7.234514 -0.240226 1.269475 48 1 0 5.253925 0.465537 -2.470325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435821 0.000000 3 F 8.720756 4.673726 0.000000 4 O 4.534520 4.239071 6.278397 0.000000 5 N 4.960137 3.357607 6.043531 2.975474 0.000000 6 N 2.557736 5.329859 8.663469 3.069023 4.833302 7 N 5.873588 4.479100 6.291036 2.843623 1.350186 8 N 7.026935 4.491046 5.877272 4.797630 2.183995 9 N 9.328890 12.798695 15.673427 9.449492 11.152396 10 C 3.797516 2.866006 5.650196 1.406059 2.456449 11 C 2.829681 3.126927 6.343685 2.384672 3.808853 12 C 3.561673 2.878099 6.363665 2.397910 1.444976 13 C 4.974549 2.361569 4.123966 2.410507 2.824310 14 C 3.945472 4.158801 6.365510 2.801971 4.993318 15 C 1.743354 4.156869 7.803176 2.981282 4.286004 16 C 5.211904 1.352370 3.580254 3.718757 3.278314 17 C 6.199897 3.606271 3.604970 2.740900 3.632789 18 C 2.533623 6.242357 9.917530 4.310739 5.644549 19 C 6.519723 2.334410 2.339834 4.849301 4.313199 20 C 7.351568 4.101194 2.349913 4.126072 4.591411 21 C 5.802703 3.378471 5.777802 4.210458 1.339080 22 C 1.710763 5.991011 10.102190 5.039466 5.791255 23 C 7.460866 3.583824 1.339979 4.975866 4.850414 24 C 3.971724 7.611412 11.060517 5.101419 6.629226 25 C 6.992377 4.981945 6.160728 4.057062 2.083657 26 C 4.695051 8.696812 12.363996 6.459282 7.739089 27 C 4.960515 8.030508 10.984649 4.828991 6.748796 28 C 6.065762 9.964944 13.455907 7.379872 8.776254 29 C 6.275327 9.387031 12.194754 5.998120 7.913475 30 C 6.748678 10.279198 13.382943 7.185354 8.857787 31 C 8.171809 11.665402 14.633970 8.411071 10.105971 32 H 2.786712 2.402813 6.054289 3.295202 4.034816 33 H 3.263528 3.868115 7.398164 2.522147 2.072624 34 H 3.196159 2.293162 6.433698 3.339427 2.055453 35 H 4.377861 4.988793 6.923103 2.505181 5.178675 36 H 4.814638 3.984958 5.435159 3.082589 5.113781 37 H 3.894266 4.686834 7.046799 3.827634 5.900520 38 H 5.147984 4.523591 6.306882 0.971586 2.521930 39 H 6.394250 4.478627 4.486835 2.328168 3.903653 40 H 6.936521 2.574041 2.603008 5.816567 4.978088 41 H 8.298602 5.180523 2.588683 4.748595 5.418519 42 H 5.661273 2.964270 5.840144 4.860251 2.123740 43 H 2.443458 6.793769 11.058657 6.069983 6.588829 44 H 7.946600 5.976270 6.571264 4.656292 3.121215 45 H 4.425386 8.670482 12.607282 6.948546 7.952105 46 H 4.886599 7.411656 10.060005 3.915379 6.112457 47 H 6.764399 10.820022 14.448416 8.411903 9.669008 48 H 7.095091 9.861398 12.305682 6.164170 8.242918 6 7 8 9 10 6 N 0.000000 7 N 5.181059 0.000000 8 N 7.003779 2.252019 0.000000 9 N 7.587634 10.850288 12.932243 0.000000 10 C 3.195081 2.957653 4.399536 10.317770 0.000000 11 C 2.479217 4.453911 5.822149 10.006845 1.553275 12 C 3.552759 2.420057 3.594027 10.377999 1.543569 13 C 4.629121 3.285775 4.143559 11.738846 1.526244 14 C 2.987676 5.377914 6.879622 10.024267 2.538974 15 C 1.295029 4.923158 6.451015 8.843576 2.525501 16 C 5.499003 4.072298 4.233045 12.855317 2.557984 17 C 5.428999 3.611880 4.522428 12.096477 2.540126 18 C 1.375496 6.047954 7.797172 6.844740 4.383349 19 C 6.822109 4.960632 4.693854 14.141331 3.846227 20 C 6.765042 4.578341 4.957764 13.443411 3.829242 21 C 6.057676 2.197198 1.320741 12.409880 3.517926 22 C 2.309220 6.456498 7.903411 7.752985 4.742039 23 C 7.341462 5.147426 5.017860 14.382359 4.310220 24 C 2.447188 6.802746 8.713240 5.378604 5.492133 25 C 6.486229 1.320382 1.351975 11.993705 4.057200 26 C 3.731796 7.964518 9.783552 4.819753 6.772612 27 C 2.819415 6.655522 8.749837 4.821558 5.558278 28 C 4.862513 8.846801 10.753985 3.501121 7.870586 29 C 4.200341 7.684484 9.819336 3.502821 6.849064 30 C 5.053740 8.725004 10.774165 2.586425 7.907768 31 C 6.446385 9.869876 11.943354 1.159448 9.225229 32 H 3.319533 4.919620 5.903592 10.905150 2.132569 33 H 2.985032 2.712848 4.198358 9.400522 2.149248 34 H 3.951153 3.295374 3.911872 10.980278 2.194663 35 H 2.731733 5.316259 7.081847 9.215763 2.808926 36 H 4.017807 5.453067 6.765088 10.968485 2.749725 37 H 3.234130 6.384985 7.829380 10.081022 3.485226 38 H 3.774451 2.025009 4.123325 9.669590 1.927072 39 H 5.186079 3.565847 4.901471 11.378276 2.707096 40 H 7.564272 5.760616 5.170997 14.991927 4.704554 41 H 7.495688 5.189202 5.601514 13.835020 4.698985 42 H 6.360650 3.221433 2.148190 12.971312 3.910950 43 H 3.348382 7.288068 8.630363 7.723547 5.750816 44 H 7.217986 2.096504 2.143734 12.236442 4.891419 45 H 4.090881 8.339120 9.995739 5.620070 7.057405 46 H 2.438285 5.931744 8.087383 5.639190 4.784644 47 H 5.825642 9.782087 11.622745 3.481631 8.844470 48 H 4.827686 7.849196 10.048518 3.484652 7.181432 11 12 13 14 15 11 C 0.000000 12 C 2.537718 0.000000 13 C 2.515546 2.525442 0.000000 14 C 1.525954 3.889481 3.058439 0.000000 15 C 1.499976 2.870732 3.846676 2.481600 0.000000 16 C 3.169658 3.063657 1.389932 3.851522 4.482622 17 C 3.534083 3.652759 1.392123 3.569984 4.869312 18 C 3.659332 4.381225 5.855792 4.261866 2.213462 19 C 4.439147 4.368698 2.443276 4.862618 5.814569 20 C 4.708680 4.807393 2.431533 4.632777 6.123799 21 C 4.790193 2.523317 3.427995 5.992692 5.370206 22 C 3.901888 4.472662 6.137083 4.766352 2.429302 23 C 5.049071 5.068338 2.783994 5.162827 6.495011 24 C 4.918084 5.511822 6.983455 5.295844 3.573008 25 C 5.581050 3.463365 3.998724 6.490940 6.154129 26 C 6.145518 6.635515 8.274885 6.573804 4.714738 27 C 5.190800 5.783436 6.990348 5.317553 4.106778 28 C 7.331663 7.769042 9.371940 7.636311 5.958538 29 C 6.548680 7.052606 8.254702 6.580644 5.488388 30 C 7.508927 7.955262 9.367342 7.643210 6.285939 31 C 8.880555 9.280713 10.662980 8.942465 7.694509 32 H 1.090500 2.805569 2.628101 2.153463 2.108937 33 H 2.845252 1.088522 3.443608 4.163046 2.619934 34 H 2.715053 1.085614 2.895674 4.194515 3.005238 35 H 2.152310 4.156005 3.524115 1.087028 2.717550 36 H 2.163953 4.223018 2.684016 1.088786 3.432012 37 H 2.157881 4.686774 3.996998 1.088497 2.727857 38 H 3.217151 2.425820 2.679529 3.752487 3.736886 39 H 3.710959 3.901664 2.124766 3.549363 4.883011 40 H 5.157772 5.038440 3.415860 5.656721 6.464558 41 H 5.582542 5.721400 3.413838 5.319904 6.972202 42 H 4.939418 2.858940 3.750536 6.227210 5.507661 43 H 4.933601 5.330973 7.130920 5.810791 3.485359 44 H 6.435952 4.443023 4.781307 7.211947 7.009598 45 H 6.331235 6.795245 8.542731 6.889172 4.841431 46 H 4.536242 5.199347 6.145931 4.547878 3.698484 47 H 8.269181 8.662831 10.353338 8.612463 6.852415 48 H 7.008922 7.497342 8.502304 6.898863 6.117314 16 17 18 19 20 16 C 0.000000 17 C 2.366017 0.000000 18 C 6.612125 6.740729 0.000000 19 C 1.380338 2.780389 7.967247 0.000000 20 C 2.748974 1.388122 8.078578 2.420794 0.000000 21 C 3.398464 4.185143 6.815560 4.127667 4.806378 22 C 6.628521 7.219724 1.368525 7.981485 8.491828 23 C 2.357644 2.379989 8.591288 1.383226 1.382116 24 C 7.876574 7.708235 1.466371 9.221754 9.077759 25 C 4.518521 4.145651 7.329895 5.114143 4.776232 26 C 9.087228 9.063471 2.502933 10.448315 10.430608 27 C 8.065696 7.478283 2.473211 9.357487 8.846824 28 C 10.275011 10.048645 3.768507 11.626847 11.426567 29 C 9.379880 8.639146 3.749494 10.653091 9.994810 30 C 10.410831 9.863420 4.258340 11.724556 11.233713 31 C 11.751648 11.075916 5.685297 13.049522 12.434347 32 H 2.763514 3.821972 4.305741 3.979203 4.787765 33 H 4.116441 4.454847 3.607413 5.439622 5.705539 34 H 2.949152 4.205134 4.626820 4.236687 5.207445 35 H 4.570577 3.785853 4.044447 5.587641 4.947463 36 H 3.399489 2.929708 5.320126 4.174620 3.784452 37 H 4.571745 4.563347 4.308907 5.524909 5.513870 38 H 3.949185 2.849868 4.887256 4.996016 4.157673 39 H 3.342883 1.079644 6.515651 3.859985 2.142860 40 H 2.146632 3.859186 8.631255 1.078850 3.402711 41 H 3.828412 2.159429 8.836112 3.391162 1.079557 42 H 3.336539 4.693606 7.043367 4.001740 5.207615 43 H 7.540622 8.252055 2.209923 8.884874 9.512198 44 H 5.387058 4.660221 8.069654 5.853917 5.172907 45 H 9.212808 9.457646 2.732750 10.578994 10.801235 46 H 7.301628 6.519327 2.657846 8.546784 7.874878 47 H 11.205076 11.076270 4.641419 12.566791 12.453711 48 H 9.714476 8.718012 4.614153 10.930435 10.037099 21 22 23 24 25 21 C 0.000000 22 C 6.792622 0.000000 23 C 4.758026 8.798371 0.000000 24 C 7.859001 2.532345 9.731148 0.000000 25 C 2.086182 7.660481 5.204865 8.085776 0.000000 26 C 8.907460 3.021671 11.032374 1.398804 9.210340 27 C 8.053512 3.762460 9.674109 1.398449 7.935078 28 C 9.975101 4.400683 12.125604 2.417275 10.073074 29 C 9.217903 4.942127 10.898669 2.417748 8.917108 30 C 10.119701 5.202913 12.069434 2.792181 9.943212 31 C 11.367174 6.606500 13.332628 4.219159 11.046201 32 H 4.765830 4.221092 4.823403 5.677747 5.908152 33 H 3.241379 3.783950 6.089202 4.621599 3.879482 34 H 2.643281 4.397092 5.191534 5.902443 4.126551 35 H 6.312471 4.840711 5.713737 4.828457 6.492432 36 H 5.972813 5.786273 4.306188 6.348045 6.424209 37 H 6.862163 4.688517 5.914048 5.345520 7.509542 38 H 3.742966 5.596999 5.044445 5.577947 3.222350 39 H 4.675237 7.185707 3.363410 7.312834 4.229646 40 H 4.575443 8.497165 2.156248 9.949469 5.807992 41 H 5.640893 9.354348 2.136751 9.737117 5.289185 42 H 1.077132 6.817448 4.887403 8.201475 3.142643 43 H 7.511179 1.076277 9.765432 2.938327 8.447018 44 H 3.126937 8.509611 5.731249 8.696735 1.077018 45 H 9.033182 2.725523 11.282068 2.155933 9.557240 46 H 7.443946 4.021880 8.766165 2.138941 7.217010 47 H 10.826666 5.060361 13.115605 3.396989 10.984565 48 H 9.561897 5.879682 11.043407 3.397692 9.040035 26 27 28 29 30 26 C 0.000000 27 C 2.409014 0.000000 28 C 1.381293 2.782258 0.000000 29 C 2.782608 1.382116 2.421252 0.000000 30 C 2.404909 2.404564 1.398784 1.397717 0.000000 31 C 3.709056 3.709578 2.447037 2.447082 1.426979 32 H 6.797799 6.118647 8.059102 7.492902 8.367115 33 H 5.695958 4.926258 6.791021 6.157615 6.993844 34 H 6.913918 6.388665 8.141339 7.699131 8.491843 35 H 6.165854 4.598777 7.095087 5.778425 6.932965 36 H 7.645751 6.287806 8.689581 7.516560 8.636944 37 H 6.509219 5.507698 7.590976 6.747616 7.698640 38 H 6.894130 5.240577 7.748739 6.315816 7.500552 39 H 8.696858 6.904334 9.574114 7.973005 9.256201 40 H 11.118836 10.191520 12.345920 11.514382 12.531552 41 H 11.114672 9.374538 12.036345 10.442901 11.734695 42 H 9.182944 8.555039 10.330854 9.775360 10.604428 43 H 2.914702 4.304391 4.246453 5.303115 5.282616 44 H 9.825129 8.403375 10.585529 9.275241 10.336682 45 H 1.080712 3.393572 2.126196 3.863239 3.379233 46 H 3.382832 1.079782 3.861941 2.141909 3.387877 47 H 2.140639 3.862467 1.080226 3.399213 2.151538 48 H 3.862923 2.141860 3.399305 1.080329 2.150381 31 32 33 34 35 31 C 0.000000 32 H 9.764071 0.000000 33 H 8.308030 3.323077 0.000000 34 H 9.858322 2.566035 1.773060 0.000000 35 H 8.169674 3.051421 4.233542 4.682792 0.000000 36 H 9.907290 2.504484 4.715202 4.518348 1.770877 37 H 8.998895 2.478944 4.890231 4.822521 1.768580 38 H 8.668434 4.021450 2.538800 3.480771 3.449813 39 H 10.400432 4.267523 4.489668 4.656077 3.444225 40 H 13.882999 4.517406 6.117358 4.702822 6.472871 41 H 12.871007 5.755172 6.554008 6.209629 5.491566 42 H 11.898708 4.682123 3.634810 2.541405 6.703007 43 H 6.615982 5.154781 4.602751 5.158790 5.898266 44 H 11.350710 6.842679 4.766032 5.174505 7.102240 45 H 4.571116 6.831482 5.887306 6.907476 6.639481 46 H 4.585983 5.546300 4.453815 5.909682 3.731003 47 H 2.666998 8.936447 7.670336 8.967689 8.115483 48 H 2.667092 8.016327 6.654405 8.245589 5.986597 36 37 38 39 40 36 H 0.000000 37 H 1.767958 0.000000 38 H 3.929091 4.789857 0.000000 39 H 3.042271 4.595838 2.391928 0.000000 40 H 5.000777 6.197485 5.966484 4.938754 0.000000 41 H 4.428613 6.194275 4.714149 2.494039 4.285695 42 H 6.206593 6.985638 4.554374 5.339750 4.213701 43 H 6.827735 5.660499 6.573839 8.238347 9.334223 44 H 7.101225 8.264554 3.740090 4.588032 6.576184 45 H 7.969909 6.737796 7.405871 9.202608 11.162176 46 H 5.443655 4.878284 4.350212 5.890110 9.431492 47 H 9.678649 8.509654 8.769387 10.627728 13.249083 48 H 7.746351 7.142017 6.416772 7.947339 11.847955 41 42 43 44 45 41 H 0.000000 42 H 6.128024 0.000000 43 H 10.393714 7.466501 0.000000 44 H 5.486798 4.155225 9.299928 0.000000 45 H 11.557619 9.187536 2.257747 10.250434 0.000000 46 H 8.356553 8.008439 4.769755 7.656571 4.281089 47 H 13.084906 11.136562 4.697144 11.505729 2.450002 48 H 10.379780 10.207756 6.319964 9.285712 4.943531 46 47 48 46 H 0.000000 47 H 4.942162 0.000000 48 H 2.475299 4.290330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893512 0.0624226 0.0604215 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.8839692222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.8441398090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000315 0.000524 0.000600 Rot= 1.000000 -0.000059 -0.000040 -0.000012 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 4.44D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2812 2619. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3377 3108. Error on total polarization charges = 0.00934 SCF Done: E(RPW6B95D3) = -1797.55680696 A.U. after 9 cycles NFock= 9 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 -0.000029068 0.000005698 0.000085608 2 9 0.000049564 -0.000103575 0.000024572 3 9 0.000145273 0.000020394 0.000042504 4 8 -0.000002487 0.000043153 0.000037090 5 7 0.000070774 -0.000110801 -0.000041786 6 7 -0.000113412 -0.000092452 0.000127004 7 7 -0.000062246 -0.000022171 -0.000030506 8 7 0.000189858 -0.000154731 0.000042055 9 7 -0.000073136 0.000012642 -0.000027328 10 6 0.000058968 0.000176190 -0.000114103 11 6 0.000024279 -0.000021469 0.000032424 12 6 0.000021399 0.000073474 0.000034595 13 6 -0.000090601 0.000010885 0.000107735 14 6 -0.000029724 -0.000038357 -0.000114963 15 6 0.000052005 0.000103287 -0.000136889 16 6 -0.000039107 0.000024439 -0.000066695 17 6 -0.000049605 -0.000043603 -0.000081246 18 6 -0.000017095 0.000014678 0.000037682 19 6 0.000122958 0.000015069 0.000055557 20 6 0.000054271 -0.000015294 0.000032835 21 6 -0.000164871 0.000050910 0.000107069 22 6 0.000051888 -0.000002160 -0.000031299 23 6 -0.000234179 -0.000022616 -0.000133531 24 6 0.000069036 -0.000042347 0.000057366 25 6 -0.000005086 0.000102010 -0.000054679 26 6 0.000041515 0.000042766 -0.000022443 27 6 0.000027939 0.000029262 -0.000183999 28 6 -0.000076459 -0.000041855 0.000080118 29 6 -0.000057139 -0.000030946 0.000096613 30 6 -0.000017889 0.000056644 -0.000158723 31 6 0.000089334 -0.000028584 0.000098593 32 1 -0.000071250 -0.000051025 0.000050685 33 1 0.000011758 0.000016235 0.000027205 34 1 0.000002489 -0.000016294 -0.000045666 35 1 -0.000003150 -0.000001767 0.000033153 36 1 0.000023039 -0.000005150 0.000012412 37 1 -0.000003167 0.000011542 -0.000007974 38 1 -0.000013672 -0.000008164 -0.000012020 39 1 0.000024767 0.000025838 0.000040587 40 1 -0.000016535 -0.000001422 -0.000002713 41 1 -0.000023340 0.000008132 -0.000008821 42 1 -0.000011630 -0.000007279 -0.000001438 43 1 0.000022494 -0.000013345 -0.000002197 44 1 0.000009120 -0.000000073 -0.000007310 45 1 0.000004277 0.000010699 0.000019910 46 1 0.000017704 0.000004314 0.000023369 47 1 0.000016937 0.000003421 0.000007163 48 1 0.000003205 0.000013797 -0.000027576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234179 RMS 0.000065852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152646 RMS 0.000039455 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.79D-06 DEPred=-7.46D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 4.2426D-01 7.0656D-02 Trust test= 1.04D+00 RLast= 2.36D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00227 0.00325 0.00364 0.00428 0.00814 Eigenvalues --- 0.01035 0.01176 0.01315 0.01481 0.01640 Eigenvalues --- 0.01723 0.01741 0.01787 0.01840 0.02020 Eigenvalues --- 0.02112 0.02121 0.02181 0.02188 0.02206 Eigenvalues --- 0.02221 0.02224 0.02228 0.02239 0.02256 Eigenvalues --- 0.02261 0.02281 0.02286 0.02312 0.02318 Eigenvalues --- 0.02325 0.02334 0.02398 0.02521 0.02560 Eigenvalues --- 0.02566 0.02601 0.03871 0.03969 0.04837 Eigenvalues --- 0.05354 0.05498 0.05652 0.05747 0.05828 Eigenvalues --- 0.06136 0.06508 0.07671 0.09167 0.12668 Eigenvalues --- 0.14319 0.15881 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16045 0.16170 0.16791 Eigenvalues --- 0.17322 0.18130 0.18576 0.21944 0.22230 Eigenvalues --- 0.22390 0.22471 0.23252 0.23644 0.23939 Eigenvalues --- 0.24151 0.24277 0.24625 0.24875 0.24927 Eigenvalues --- 0.24992 0.25000 0.25000 0.25271 0.26379 Eigenvalues --- 0.26808 0.27234 0.29003 0.29722 0.29891 Eigenvalues --- 0.30485 0.30928 0.32669 0.33159 0.34562 Eigenvalues --- 0.34938 0.34973 0.35032 0.35213 0.35470 Eigenvalues --- 0.35812 0.35923 0.35937 0.36006 0.36036 Eigenvalues --- 0.36066 0.36146 0.36225 0.36347 0.36444 Eigenvalues --- 0.36501 0.39158 0.41396 0.42149 0.42876 Eigenvalues --- 0.43423 0.43784 0.45213 0.46029 0.46617 Eigenvalues --- 0.47304 0.47561 0.47819 0.47993 0.48147 Eigenvalues --- 0.48387 0.48811 0.49141 0.50066 0.52332 Eigenvalues --- 0.53174 0.53313 0.55632 0.56447 0.60324 Eigenvalues --- 0.61827 0.65585 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.33519261D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79203 0.34839 0.67250 -0.85851 -0.20384 RFO-DIIS coefs: 0.24942 Iteration 1 RMS(Cart)= 0.01149731 RMS(Int)= 0.00003090 Iteration 2 RMS(Cart)= 0.00005575 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29446 0.00009 -0.00049 0.00056 0.00007 3.29453 R2 3.23287 0.00007 0.00025 0.00024 0.00048 3.23336 R3 2.55561 0.00005 0.00008 0.00006 0.00014 2.55575 R4 2.53219 -0.00015 -0.00013 -0.00025 -0.00038 2.53182 R5 2.65707 -0.00001 -0.00125 0.00113 -0.00011 2.65695 R6 1.83603 -0.00001 0.00016 -0.00002 0.00014 1.83617 R7 2.55148 0.00005 -0.00099 0.00117 0.00019 2.55167 R8 2.73061 -0.00012 0.00067 -0.00062 0.00006 2.73067 R9 2.53050 0.00007 0.00059 -0.00048 0.00012 2.53061 R10 2.44725 -0.00014 -0.00024 -0.00013 -0.00036 2.44688 R11 2.59931 0.00001 -0.00094 0.00063 -0.00032 2.59899 R12 2.49516 -0.00003 0.00044 -0.00042 0.00001 2.49517 R13 2.49584 -0.00010 -0.00108 0.00076 -0.00032 2.49552 R14 2.55486 0.00001 -0.00089 0.00055 -0.00034 2.55452 R15 2.19104 -0.00005 -0.00025 0.00007 -0.00018 2.19086 R16 2.93526 0.00007 -0.00171 0.00186 0.00015 2.93542 R17 2.91692 -0.00003 0.00009 0.00003 0.00011 2.91704 R18 2.88418 0.00006 -0.00040 0.00032 -0.00009 2.88409 R19 2.88364 0.00007 -0.00080 0.00090 0.00011 2.88374 R20 2.83454 0.00004 -0.00065 0.00069 0.00004 2.83458 R21 2.06075 0.00010 0.00006 0.00021 0.00027 2.06101 R22 2.05701 0.00002 0.00008 0.00003 0.00011 2.05711 R23 2.05151 -0.00004 0.00045 -0.00036 0.00009 2.05160 R24 2.62659 -0.00006 0.00049 -0.00041 0.00008 2.62667 R25 2.63073 0.00004 -0.00093 0.00053 -0.00041 2.63032 R26 2.05419 -0.00003 0.00001 -0.00022 -0.00021 2.05398 R27 2.05751 -0.00003 0.00024 -0.00016 0.00008 2.05759 R28 2.05696 -0.00001 0.00016 -0.00012 0.00004 2.05700 R29 2.60846 -0.00004 0.00014 -0.00016 -0.00002 2.60844 R30 2.62317 -0.00000 0.00021 -0.00010 0.00011 2.62328 R31 2.04023 -0.00001 0.00016 -0.00008 0.00008 2.04031 R32 2.58614 -0.00003 0.00032 -0.00028 0.00004 2.58618 R33 2.77104 0.00005 -0.00033 0.00043 0.00010 2.77114 R34 2.61392 0.00008 -0.00040 0.00048 0.00008 2.61400 R35 2.03873 0.00001 -0.00017 0.00012 -0.00004 2.03869 R36 2.61182 0.00000 -0.00040 0.00022 -0.00017 2.61165 R37 2.04007 0.00002 -0.00021 0.00018 -0.00003 2.04004 R38 2.03548 0.00000 -0.00005 0.00016 0.00010 2.03559 R39 2.03387 0.00001 -0.00029 0.00023 -0.00006 2.03381 R40 2.64336 -0.00000 -0.00042 0.00021 -0.00021 2.64315 R41 2.64268 0.00011 -0.00137 0.00114 -0.00023 2.64245 R42 2.03527 0.00001 -0.00026 0.00031 0.00005 2.03532 R43 2.61027 -0.00007 0.00032 -0.00040 -0.00008 2.61019 R44 2.04225 0.00002 0.00020 -0.00002 0.00019 2.04243 R45 2.61182 -0.00007 0.00063 -0.00055 0.00008 2.61190 R46 2.04049 -0.00003 0.00043 -0.00034 0.00008 2.04057 R47 2.64332 0.00007 -0.00092 0.00075 -0.00017 2.64315 R48 2.04133 0.00002 -0.00004 0.00010 0.00006 2.04140 R49 2.64130 -0.00001 -0.00040 0.00016 -0.00024 2.64106 R50 2.04153 0.00003 -0.00015 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Maximum Force 0.000153 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.066190 0.000006 NO RMS Displacement 0.011498 0.000004 NO Predicted change in Energy=-4.246557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741870 -1.583635 2.604405 2 9 0 -3.554369 -0.931344 1.739449 3 9 0 -6.927844 -0.948377 -1.495211 4 8 0 -0.781164 0.298894 -1.222480 5 7 0 -2.169576 1.987438 0.796888 6 7 0 1.560386 -1.049283 0.241119 7 7 0 -1.961259 2.722187 -0.316673 8 7 0 -3.779787 3.462431 0.785056 9 7 0 8.644625 0.808307 -1.739938 10 6 0 -1.500542 -0.192131 -0.118748 11 6 0 -0.866458 -1.554084 0.276139 12 6 0 -1.366569 0.812170 1.045821 13 6 0 -2.967460 -0.399227 -0.485545 14 6 0 -0.778273 -2.487400 -0.927961 15 6 0 0.489260 -1.373884 0.892212 16 6 0 -3.928644 -0.761183 0.451011 17 6 0 -3.407793 -0.231034 -1.795211 18 6 0 2.652879 -0.941519 1.069596 19 6 0 -5.261544 -0.952030 0.147265 20 6 0 -4.736614 -0.412711 -2.153356 21 6 0 -3.262964 2.432089 1.429415 22 6 0 2.394132 -1.194533 2.389428 23 6 0 -5.640224 -0.770256 -1.170687 24 6 0 3.947585 -0.572791 0.488070 25 6 0 -2.951894 3.594176 -0.275410 26 6 0 5.122896 -0.575496 1.246345 27 6 0 4.014133 -0.208037 -0.860203 28 6 0 6.331208 -0.219876 0.679447 29 6 0 5.217954 0.148434 -1.438218 30 6 0 6.385265 0.145151 -0.669691 31 6 0 7.631733 0.511293 -1.260425 32 1 0 -1.523126 -1.989293 1.030381 33 1 0 -0.321508 1.106935 1.123037 34 1 0 -1.689242 0.384431 1.990056 35 1 0 -0.100320 -2.069298 -1.667529 36 1 0 -1.758945 -2.620508 -1.381956 37 1 0 -0.403169 -3.461786 -0.620170 38 1 0 -1.014633 1.237321 -1.317167 39 1 0 -2.679029 0.042931 -2.543252 40 1 0 -5.973036 -1.228127 0.909773 41 1 0 -5.071491 -0.281294 -3.171195 42 1 0 -3.631316 1.986180 2.338158 43 1 0 3.068472 -1.170861 3.227885 44 1 0 -3.072383 4.349133 -1.034060 45 1 0 5.098632 -0.865195 2.287323 46 1 0 3.105472 -0.207874 -1.443605 47 1 0 7.234829 -0.226126 1.271387 48 1 0 5.261443 0.430511 -2.480196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430722 0.000000 3 F 8.719800 4.673718 0.000000 4 O 4.528642 4.239950 6.277877 0.000000 5 N 4.949364 3.365318 6.042669 2.976024 0.000000 6 N 2.557464 5.331005 8.664587 3.072875 4.841815 7 N 5.863421 4.484855 6.287206 2.843494 1.350285 8 N 7.015568 4.501881 5.879210 4.798948 2.183694 9 N 9.329965 12.804217 15.673150 9.453717 11.170174 10 C 3.792131 2.866625 5.649971 1.405999 2.456934 11 C 2.829914 3.123130 6.343891 2.384672 3.809419 12 C 3.551701 2.882261 6.362715 2.398195 1.445006 13 C 4.970889 2.361823 4.123789 2.410464 2.824434 14 C 3.950346 4.152480 6.364557 2.801818 4.993496 15 C 1.743390 4.155067 7.803478 2.980619 4.286838 16 C 5.208381 1.352445 3.580226 3.719001 3.281596 17 C 6.197245 3.606346 3.604905 2.740078 3.629570 18 C 2.533754 6.243295 9.918091 4.311019 5.648826 19 C 6.517471 2.334507 2.339721 4.849208 4.315408 20 C 7.349907 4.101294 2.349805 4.125348 4.588501 21 C 5.791834 3.390238 5.780340 4.212172 1.339142 22 C 1.711019 5.989692 10.101992 5.035743 5.786930 23 C 7.459492 3.584079 1.339780 4.975563 4.849910 24 C 3.972063 7.614054 11.061167 5.103614 6.638509 25 C 6.981902 4.990287 6.158805 4.058065 2.084095 26 C 4.696176 8.698547 12.364284 6.458915 7.742790 27 C 4.960190 8.035147 10.985363 4.835607 6.767889 28 C 6.066795 9.967669 13.455940 7.380534 8.783471 29 C 6.275205 9.392398 12.195354 6.004882 7.934308 30 C 6.749542 10.283926 13.383429 7.189362 8.873004 31 C 8.172873 11.670875 14.634448 8.415664 10.123103 32 H 2.787887 2.397495 6.055832 3.295708 4.035692 33 H 3.250291 3.871167 7.397514 2.523026 2.072925 34 H 3.187634 2.296251 6.431673 3.339507 2.055238 35 H 4.381160 4.983261 6.921072 2.503987 5.178057 36 H 4.818739 3.977435 5.433817 3.082920 5.113624 37 H 3.903389 4.679851 7.046581 3.827319 5.901042 38 H 5.140216 4.527280 6.306746 0.971657 2.523053 39 H 6.391137 4.478499 4.487038 2.326338 3.898357 40 H 6.934560 2.574178 2.602664 5.816686 4.981858 41 H 8.297518 5.180602 2.588430 4.747738 5.414235 42 H 5.651480 2.979316 5.845805 4.862967 2.124194 43 H 2.443806 6.792263 11.058185 6.065115 6.581926 44 H 7.936290 5.983987 6.568170 4.657212 3.121704 45 H 4.426972 8.670581 12.607562 6.945921 7.948948 46 H 4.885255 7.416786 10.060737 3.925767 6.137209 47 H 6.765965 10.822347 14.448426 8.411371 9.673047 48 H 7.094822 9.868059 12.306512 6.173514 8.269423 6 7 8 9 10 6 N 0.000000 7 N 5.190097 0.000000 8 N 7.012052 2.251402 0.000000 9 N 7.586941 10.870759 12.953222 0.000000 10 C 3.198983 2.957142 4.400869 10.322477 0.000000 11 C 2.479037 4.453819 5.823392 10.005307 1.553355 12 C 3.560845 2.420374 3.593814 10.391558 1.543629 13 C 4.631630 3.283928 4.145685 11.741897 1.526197 14 C 2.984000 5.377074 6.880697 10.015588 2.538652 15 C 1.294836 4.923845 6.451835 8.843085 2.525449 16 C 5.500592 4.073550 4.239417 12.858875 2.558150 17 C 5.431296 3.605558 4.520823 12.097275 2.539616 18 C 1.375328 6.052665 7.800957 6.845173 4.384592 19 C 6.823268 4.960543 4.699984 14.143615 3.846212 20 C 6.766900 4.572044 4.956461 13.443190 3.828896 21 C 6.066029 2.197138 1.320571 12.428682 3.519869 22 C 2.308996 6.452372 7.898012 7.754463 4.739645 23 C 7.343012 5.144053 5.020139 14.383074 4.310194 24 C 2.446783 6.813144 8.722585 5.379000 5.495017 25 C 6.495320 1.320388 1.351796 12.016037 4.057966 26 C 3.731814 7.968877 9.786491 4.820308 6.773505 27 C 2.818063 6.677346 8.770655 4.821654 5.564319 28 C 4.862180 8.855112 10.761169 3.501783 7.872369 29 C 4.199108 7.708643 9.843011 3.502647 6.855302 30 C 5.053287 8.742437 10.791150 2.586486 7.912221 31 C 6.446029 9.889602 11.963110 1.159353 9.230205 32 H 3.318825 4.919813 5.905420 10.903412 2.133260 33 H 2.994758 2.714883 4.197891 9.416864 2.149354 34 H 3.959090 3.295465 3.911072 10.994604 2.194330 35 H 2.727876 5.314718 7.081925 9.206515 2.807685 36 H 4.015106 5.451619 6.766231 10.959890 2.749450 37 H 3.227621 6.384456 7.830772 10.067281 3.485153 38 H 3.779885 2.025319 4.125110 9.678018 1.927602 39 H 5.188284 3.556861 4.897170 11.377885 2.705976 40 H 7.565152 5.762248 5.179500 14.994801 4.704716 41 H 7.497699 5.180998 5.597847 13.833566 4.698623 42 H 6.369096 3.221634 2.147902 12.989110 3.914286 43 H 3.348115 7.281339 8.621685 7.725920 5.747499 44 H 7.227139 2.096711 2.143792 12.260669 4.891990 45 H 4.091458 8.336196 9.990569 5.620810 7.056294 46 H 2.435889 5.960453 8.114484 5.639384 4.792792 47 H 5.825662 9.786854 11.625993 3.482191 8.845356 48 H 4.826300 7.880358 10.079595 3.483767 7.189475 11 12 13 14 15 11 C 0.000000 12 C 2.538046 0.000000 13 C 2.515564 2.524958 0.000000 14 C 1.526012 3.889610 3.057570 0.000000 15 C 1.499997 2.871677 3.846697 2.481852 0.000000 16 C 3.168005 3.064876 1.389973 3.847886 4.481957 17 C 3.535440 3.650525 1.391908 3.571790 4.869843 18 C 3.659309 4.385425 5.856684 4.260608 2.213516 19 C 4.438001 4.369283 2.443125 4.859340 5.814176 20 C 4.709913 4.805441 2.431395 4.634046 6.124467 21 C 4.791957 2.523410 3.430851 5.994354 5.371518 22 C 3.902142 4.469341 6.135523 4.768724 2.429477 23 C 5.049408 5.067652 2.784017 5.161982 6.495420 24 C 4.917607 5.519913 6.985405 5.291937 3.572827 25 C 5.581920 3.463880 3.998958 6.491226 6.155201 26 C 6.145836 6.639201 8.275528 6.573186 4.715233 27 C 5.188766 5.798768 6.994252 5.307282 4.105471 28 C 7.331383 7.775289 9.373078 7.633488 5.958638 29 C 6.546577 7.068730 8.258845 6.569835 5.487159 30 C 7.507962 7.967361 9.370364 7.636315 6.285689 31 C 8.879531 9.294017 10.666414 8.934814 7.694327 32 H 1.090642 2.805876 2.629152 2.153606 2.108913 33 H 2.845211 1.088578 3.443417 4.163468 2.620131 34 H 2.715202 1.085660 2.894228 4.194293 3.007125 35 H 2.151804 4.155539 3.522316 1.086918 2.717256 36 H 2.164041 4.222716 2.682936 1.088828 3.432249 37 H 2.158086 4.687256 3.996621 1.088516 2.728198 38 H 3.217533 2.426587 2.680190 3.752451 3.736501 39 H 3.712794 3.898169 2.124348 3.553113 4.883425 40 H 5.156052 5.039926 3.415769 5.652309 6.463963 41 H 5.584479 5.718857 3.413733 5.322661 6.973305 42 H 4.942654 2.859635 3.755552 6.230594 5.509985 43 H 4.933897 5.325730 7.128636 5.813929 3.485530 44 H 6.436668 4.443626 4.781088 7.211961 7.010617 45 H 6.332593 6.793652 8.542117 6.892577 4.842666 46 H 4.532773 5.218897 6.151015 4.532725 3.695969 47 H 8.269513 8.666775 10.353910 8.611637 6.853015 48 H 7.006224 7.517247 8.507757 6.884897 6.115776 16 17 18 19 20 16 C 0.000000 17 C 2.365979 0.000000 18 C 6.612989 6.741191 0.000000 19 C 1.380328 2.780187 7.967992 0.000000 20 C 2.748995 1.388178 8.079088 2.420593 0.000000 21 C 3.405493 4.184663 6.819670 4.134064 4.806326 22 C 6.627424 7.218162 1.368548 7.980944 8.490917 23 C 2.357857 2.380028 8.592075 1.383270 1.382023 24 C 7.878569 7.709199 1.466423 9.223232 9.078439 25 C 4.522265 4.141240 7.334511 5.116750 4.771483 26 C 9.088312 9.063243 2.503238 10.449227 10.430456 27 C 8.069261 7.480626 2.472879 9.359845 8.848147 28 C 10.276661 10.048493 3.768699 11.628033 11.426226 29 C 9.383862 8.641468 3.749232 10.655734 9.995986 30 C 10.414132 9.864700 4.258718 11.726866 11.234263 31 C 11.755447 11.077373 5.685829 13.052184 12.434915 32 H 2.762326 3.824581 4.305622 3.978891 4.790438 33 H 4.117392 4.453256 3.611924 5.440168 5.704142 34 H 2.948900 4.202435 4.632429 4.235959 5.204783 35 H 4.566776 3.786145 4.042751 5.583905 4.947275 36 H 3.394769 2.932416 5.319144 4.170196 3.786282 37 H 4.568333 4.565769 4.306563 5.521923 5.516000 38 H 3.951194 2.848124 4.888212 4.997407 4.156316 39 H 3.342715 1.079685 6.515448 3.859820 2.143194 40 H 2.146634 3.858963 8.632155 1.078828 3.402411 41 H 3.828416 2.159571 8.836634 3.390897 1.079541 42 H 3.346301 4.695821 7.047821 4.011326 5.210572 43 H 7.539131 8.249653 2.209870 8.884102 9.510621 44 H 5.390171 4.655081 8.074342 5.855791 5.166977 45 H 9.212740 9.456665 2.733202 10.579255 10.800761 46 H 7.305786 6.522790 2.656925 8.549361 7.876802 47 H 11.206357 11.075624 4.641850 12.567812 12.453076 48 H 9.719558 8.721382 4.613903 10.933811 10.038874 21 22 23 24 25 21 C 0.000000 22 C 6.787986 0.000000 23 C 4.760977 8.798028 0.000000 24 C 7.868129 2.532773 9.732242 0.000000 25 C 2.086538 7.655918 5.203547 8.096254 0.000000 26 C 8.910765 3.022582 11.032893 1.398694 9.214344 27 C 8.072717 3.762669 9.675696 1.398325 7.957659 28 C 9.982160 4.401654 12.126050 2.417196 10.081405 29 C 9.239284 4.942510 10.900257 2.417559 8.942688 30 C 10.135318 5.204047 12.070682 2.792515 9.961615 31 C 11.385040 6.607854 13.333989 4.219648 11.067411 32 H 4.768111 4.221796 4.825064 5.677081 5.909449 33 H 3.240690 3.778253 6.088822 4.631394 3.880845 34 H 2.642693 4.396199 5.189783 5.911518 4.126632 35 H 6.313149 4.842148 5.711820 4.824072 6.491872 36 H 5.974496 5.788332 4.304926 6.344653 6.424162 37 H 6.864182 4.692868 5.913894 5.338871 7.510090 38 H 3.745153 5.592176 5.044593 5.582023 3.223818 39 H 4.672380 7.183287 3.363611 7.313005 4.222428 40 H 4.583851 8.497059 2.156089 9.951182 5.812621 41 H 5.639044 9.353612 2.136486 9.737500 5.281811 42 H 1.077187 6.813633 4.893428 8.210414 3.142929 43 H 7.503521 1.076245 9.764696 2.938896 8.439399 44 H 3.127313 8.505016 5.728928 8.707593 1.077045 45 H 9.029086 2.726392 11.282281 2.155858 9.553249 46 H 7.468643 4.021398 8.768007 2.138618 7.246512 47 H 10.830270 5.061637 13.115898 3.397019 10.988931 48 H 9.589416 5.880092 11.045496 3.397564 9.073520 26 27 28 29 30 26 C 0.000000 27 C 2.408719 0.000000 28 C 1.381252 2.781996 0.000000 29 C 2.782083 1.382157 2.420638 0.000000 30 C 2.405016 2.404850 1.398693 1.397590 0.000000 31 C 3.709349 3.710074 2.447259 2.447367 1.427133 32 H 6.798167 6.116242 8.058818 7.490395 8.365928 33 H 5.699764 4.945722 6.798222 6.177733 7.008545 34 H 6.919522 6.403395 8.149264 7.714798 8.504656 35 H 6.164746 4.587460 7.091771 5.766712 6.925481 36 H 7.645245 6.278588 8.686944 7.506486 8.630432 37 H 6.507837 5.491544 7.586225 6.730521 7.687346 38 H 6.893994 5.252272 7.750566 6.328149 7.508032 39 H 8.695605 6.906089 9.572839 7.974621 9.256464 40 H 11.120203 10.193966 12.347633 11.517215 12.534282 41 H 11.114259 9.375213 12.035479 10.443207 11.734421 42 H 9.186429 8.573039 10.337790 9.795301 10.619249 43 H 2.915753 4.305086 4.247864 5.304085 5.284326 44 H 9.829284 8.427143 10.594314 9.302629 10.356319 45 H 1.080810 3.393363 2.126251 3.862814 3.379372 46 H 3.382451 1.079826 3.861719 2.142328 3.388306 47 H 2.140781 3.862238 1.080260 3.398534 2.151137 48 H 3.862429 2.141940 3.398639 1.080360 2.149962 31 32 33 34 35 31 C 0.000000 32 H 9.762795 0.000000 33 H 8.324045 3.322513 0.000000 34 H 9.872299 2.565762 1.773254 0.000000 35 H 8.161485 3.051147 4.233749 4.682241 0.000000 36 H 9.899888 2.504678 4.715404 4.517187 1.770994 37 H 8.986375 2.479287 4.890670 4.822929 1.768531 38 H 8.676980 4.022509 2.540082 3.481413 3.448543 39 H 10.400809 4.270468 4.486834 4.652653 3.446468 40 H 13.886148 4.516151 6.118641 4.703004 6.468295 41 H 12.870553 5.758593 6.552095 6.206553 5.492769 42 H 11.915594 4.686057 3.633790 2.541344 6.705249 43 H 6.618000 5.155737 4.594638 5.156258 5.900297 44 H 11.373582 6.843812 4.767833 5.174671 7.101457 45 H 4.571415 6.833094 5.884112 6.908340 6.642275 46 H 4.586698 5.542380 4.478902 5.927067 3.713777 47 H 2.666720 8.936924 7.674456 8.973756 8.114118 48 H 2.666954 8.013113 6.679085 8.264218 5.971430 36 37 38 39 40 36 H 0.000000 37 H 1.768105 0.000000 38 H 3.929509 4.789707 0.000000 39 H 3.047797 4.600090 2.387482 0.000000 40 H 4.994929 6.193011 5.968539 4.938567 0.000000 41 H 4.432410 6.198104 4.711869 2.494656 4.285274 42 H 6.210201 6.989491 4.557326 5.339591 4.225601 43 H 6.830524 5.666406 6.567235 8.234870 9.334120 44 H 7.100848 8.264773 3.741372 4.579931 6.580129 45 H 7.973149 6.742820 7.401684 9.200607 11.162939 46 H 5.430207 4.855568 4.368047 5.893435 9.433907 47 H 9.677874 8.508025 8.769031 10.625838 13.250753 48 H 7.733091 7.120217 6.433716 7.950176 11.851434 41 42 43 44 45 41 H 0.000000 42 H 6.129316 0.000000 43 H 10.392235 7.459604 0.000000 44 H 5.477648 4.155455 9.292180 0.000000 45 H 11.557152 9.183949 2.258238 10.246282 0.000000 46 H 8.357791 8.031184 4.769856 7.687648 4.280722 47 H 13.083772 11.140261 4.698822 11.510287 2.450279 48 H 10.380446 10.233172 6.321052 9.321994 4.943137 46 47 48 46 H 0.000000 47 H 4.941974 0.000000 48 H 2.475938 4.289499 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894732 0.0623328 0.0604188 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.6551265649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.6152976734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000302 -0.000805 -0.000328 Rot= 1.000000 0.000197 -0.000026 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1607 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3288 2939. Error on total polarization charges = 0.00934 SCF Done: E(RPW6B95D3) = -1797.55680977 A.U. after 9 cycles NFock= 9 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 0.000107765 -0.000000994 0.000136323 2 9 0.000021957 0.000007745 -0.000040405 3 9 0.000003947 0.000002866 -0.000002388 4 8 0.000121401 0.000062628 0.000048929 5 7 -0.000006747 -0.000038919 -0.000207974 6 7 -0.000142258 0.000036220 -0.000093618 7 7 0.000124046 -0.000107496 -0.000063254 8 7 -0.000170790 0.000066263 0.000130402 9 7 0.000136143 0.000056211 -0.000076750 10 6 -0.000067019 0.000255598 -0.000031029 11 6 0.000010368 -0.000155943 0.000089119 12 6 0.000034109 0.000025292 0.000000418 13 6 -0.000046545 -0.000035822 0.000223621 14 6 -0.000030245 -0.000013728 -0.000031624 15 6 -0.000037129 0.000042466 -0.000087593 16 6 -0.000022368 -0.000028615 -0.000038955 17 6 -0.000136186 -0.000002556 -0.000214358 18 6 0.000063404 -0.000068769 0.000111267 19 6 0.000092057 0.000012737 0.000084216 20 6 0.000082863 0.000029017 -0.000040747 21 6 -0.000084234 0.000027600 0.000087317 22 6 -0.000030024 0.000022328 -0.000081586 23 6 -0.000055141 -0.000014109 -0.000013636 24 6 -0.000010449 -0.000027493 0.000104184 25 6 0.000138950 -0.000105622 0.000056241 26 6 0.000063192 -0.000017230 0.000144507 27 6 0.000077705 0.000049822 -0.000244426 28 6 0.000101266 -0.000029671 0.000164496 29 6 -0.000109424 0.000028603 -0.000157436 30 6 -0.000000593 0.000038163 -0.000089751 31 6 -0.000269012 -0.000095439 0.000152764 32 1 -0.000023731 0.000046543 -0.000054424 33 1 -0.000031308 0.000042173 0.000051014 34 1 0.000024626 0.000001692 -0.000046154 35 1 0.000021328 -0.000028508 -0.000054664 36 1 0.000062153 0.000007087 0.000028344 37 1 -0.000013944 0.000033170 -0.000002750 38 1 -0.000055307 -0.000088918 0.000079004 39 1 -0.000049674 0.000010175 0.000018558 40 1 -0.000016649 -0.000009902 0.000025519 41 1 0.000001260 0.000002642 -0.000036720 42 1 0.000032379 -0.000027201 -0.000039459 43 1 0.000019904 -0.000032796 0.000029859 44 1 0.000012855 -0.000029339 0.000008191 45 1 0.000022059 0.000035098 -0.000036967 46 1 0.000103112 0.000030708 -0.000011642 47 1 -0.000028954 -0.000015724 0.000048158 48 1 -0.000041120 0.000001945 -0.000024141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269012 RMS 0.000081322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271368 RMS 0.000062344 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= -2.80D-06 DEPred=-4.25D-06 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 4.2426D-01 9.1945D-02 Trust test= 6.60D-01 RLast= 3.06D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00173 0.00334 0.00420 0.00487 0.00604 Eigenvalues --- 0.01029 0.01183 0.01321 0.01520 0.01659 Eigenvalues --- 0.01725 0.01742 0.01788 0.01840 0.02024 Eigenvalues --- 0.02113 0.02121 0.02182 0.02189 0.02210 Eigenvalues --- 0.02224 0.02227 0.02235 0.02241 0.02257 Eigenvalues --- 0.02261 0.02283 0.02287 0.02313 0.02320 Eigenvalues --- 0.02330 0.02346 0.02425 0.02522 0.02557 Eigenvalues --- 0.02590 0.02641 0.03879 0.03972 0.04841 Eigenvalues --- 0.05394 0.05491 0.05673 0.05752 0.05893 Eigenvalues --- 0.06196 0.06595 0.07682 0.09168 0.12706 Eigenvalues --- 0.14891 0.15891 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16013 0.16090 0.16306 0.16774 Eigenvalues --- 0.17519 0.18004 0.18597 0.21945 0.22257 Eigenvalues --- 0.22352 0.22457 0.23269 0.23644 0.24003 Eigenvalues --- 0.24092 0.24375 0.24644 0.24881 0.24947 Eigenvalues --- 0.24993 0.25000 0.25003 0.25466 0.26354 Eigenvalues --- 0.27288 0.27824 0.28963 0.29725 0.29843 Eigenvalues --- 0.30459 0.32079 0.32835 0.33250 0.34748 Eigenvalues --- 0.34940 0.34974 0.35042 0.35258 0.35466 Eigenvalues --- 0.35808 0.35924 0.35937 0.36006 0.36037 Eigenvalues --- 0.36089 0.36149 0.36245 0.36343 0.36480 Eigenvalues --- 0.36498 0.39760 0.41522 0.42158 0.42877 Eigenvalues --- 0.43436 0.43897 0.45729 0.46216 0.46562 Eigenvalues --- 0.47313 0.47673 0.47957 0.48035 0.48365 Eigenvalues --- 0.48544 0.48815 0.49338 0.51427 0.52586 Eigenvalues --- 0.53254 0.54079 0.55942 0.57158 0.60765 Eigenvalues --- 0.62725 0.65608 1.28643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.01166243D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48014 -0.02655 -0.12528 -0.06860 -0.17986 RFO-DIIS coefs: 0.01195 -0.09179 Iteration 1 RMS(Cart)= 0.01552661 RMS(Int)= 0.00004313 Iteration 2 RMS(Cart)= 0.00008538 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29453 0.00013 -0.00059 0.00053 -0.00006 3.29447 R2 3.23336 -0.00005 -0.00002 -0.00011 -0.00014 3.23322 R3 2.55575 -0.00003 -0.00031 0.00003 -0.00028 2.55547 R4 2.53182 -0.00000 0.00035 -0.00012 0.00022 2.53204 R5 2.65695 -0.00007 0.00032 -0.00028 0.00004 2.65699 R6 1.83617 -0.00008 0.00014 -0.00014 -0.00000 1.83617 R7 2.55167 -0.00013 0.00020 -0.00030 -0.00010 2.55157 R8 2.73067 -0.00018 0.00057 -0.00052 0.00005 2.73072 R9 2.53061 0.00008 -0.00033 0.00025 -0.00008 2.53053 R10 2.44688 0.00002 0.00019 -0.00005 0.00014 2.44703 R11 2.59899 0.00015 -0.00014 0.00025 0.00011 2.59910 R12 2.49517 -0.00002 -0.00004 -0.00000 -0.00004 2.49513 R13 2.49552 -0.00003 0.00029 -0.00017 0.00011 2.49563 R14 2.55452 0.00016 -0.00015 0.00024 0.00009 2.55461 R15 2.19086 0.00016 -0.00005 0.00011 0.00006 2.19091 R16 2.93542 0.00009 -0.00024 0.00023 -0.00002 2.93540 R17 2.91704 -0.00012 0.00032 -0.00055 -0.00023 2.91681 R18 2.88409 0.00013 -0.00020 0.00043 0.00023 2.88432 R19 2.88374 0.00004 -0.00005 0.00015 0.00010 2.88384 R20 2.83458 0.00003 0.00008 0.00000 0.00008 2.83466 R21 2.06101 -0.00004 -0.00007 -0.00006 -0.00013 2.06089 R22 2.05711 -0.00001 0.00002 -0.00003 -0.00001 2.05710 R23 2.05160 -0.00005 0.00011 -0.00011 0.00000 2.05160 R24 2.62667 -0.00007 0.00032 -0.00024 0.00008 2.62675 R25 2.63032 0.00023 -0.00046 0.00053 0.00007 2.63039 R26 2.05398 0.00004 -0.00014 0.00013 -0.00001 2.05396 R27 2.05759 -0.00007 0.00010 -0.00021 -0.00011 2.05748 R28 2.05700 -0.00003 0.00003 -0.00008 -0.00006 2.05694 R29 2.60844 -0.00006 0.00008 -0.00014 -0.00005 2.60839 R30 2.62328 -0.00005 0.00024 -0.00013 0.00011 2.62339 R31 2.04031 -0.00004 0.00005 -0.00012 -0.00007 2.04024 R32 2.58618 -0.00004 0.00011 -0.00010 0.00002 2.58620 R33 2.77114 0.00005 0.00003 0.00011 0.00014 2.77127 R34 2.61400 0.00009 -0.00007 0.00017 0.00010 2.61411 R35 2.03869 0.00003 -0.00004 0.00008 0.00004 2.03873 R36 2.61165 0.00008 -0.00025 0.00019 -0.00006 2.61158 R37 2.04004 0.00003 -0.00006 0.00009 0.00003 2.04007 R38 2.03559 -0.00004 0.00006 -0.00010 -0.00005 2.03554 R39 2.03381 0.00004 -0.00006 0.00009 0.00003 2.03384 R40 2.64315 0.00010 0.00002 0.00016 0.00018 2.64333 R41 2.64245 0.00027 -0.00025 0.00053 0.00027 2.64272 R42 2.03532 -0.00002 0.00006 -0.00008 -0.00002 2.03530 R43 2.61019 -0.00007 -0.00001 -0.00011 -0.00012 2.61007 R44 2.04243 -0.00004 0.00005 -0.00010 -0.00006 2.04238 R45 2.61190 -0.00013 0.00015 -0.00026 -0.00011 2.61179 R46 2.04057 -0.00008 0.00005 -0.00019 -0.00014 2.04043 R47 2.64315 0.00018 -0.00013 0.00035 0.00022 2.64336 R48 2.04140 0.00000 -0.00000 0.00001 0.00001 2.04140 R49 2.64106 0.00009 -0.00011 0.00017 0.00005 2.64112 R50 2.04159 0.00002 -0.00002 0.00006 0.00003 2.04162 R51 2.69689 -0.00016 0.00015 -0.00034 -0.00019 2.69670 A1 1.55996 0.00001 0.00021 -0.00009 0.00012 1.56008 A2 1.86591 -0.00018 0.00047 -0.00108 -0.00060 1.86531 A3 2.09313 -0.00014 0.00049 -0.00049 0.00000 2.09313 A4 1.91221 0.00014 -0.00011 0.00042 0.00030 1.91251 A5 2.26845 0.00001 -0.00031 0.00012 -0.00019 2.26826 A6 1.95395 -0.00003 0.00000 -0.00006 -0.00005 1.95390 A7 1.79039 -0.00013 0.00043 -0.00073 -0.00030 1.79009 A8 1.79173 -0.00013 0.00047 -0.00065 -0.00018 1.79154 A9 1.87225 0.00001 -0.00062 0.00022 -0.00039 1.87186 A10 1.89718 -0.00006 0.00017 -0.00037 -0.00020 1.89698 A11 1.92890 0.00008 -0.00019 0.00121 0.00103 1.92993 A12 1.92114 0.00004 0.00100 -0.00046 0.00055 1.92169 A13 1.91184 -0.00004 0.00052 -0.00026 0.00027 1.91211 A14 1.93159 -0.00002 -0.00087 -0.00034 -0.00121 1.93038 A15 1.93825 0.00005 -0.00052 0.00033 -0.00019 1.93806 A16 1.94767 0.00000 0.00030 -0.00020 0.00010 1.94778 A17 1.85449 -0.00005 0.00086 -0.00070 0.00016 1.85465 A18 1.92338 -0.00005 0.00027 -0.00026 0.00001 1.92338 A19 1.91390 -0.00000 -0.00062 0.00028 -0.00034 1.91356 A20 1.88397 0.00005 -0.00028 0.00055 0.00027 1.88424 A21 1.92940 -0.00023 0.00035 -0.00109 -0.00074 1.92866 A22 1.90232 0.00001 -0.00003 -0.00004 -0.00007 1.90225 A23 1.88085 0.00010 -0.00062 0.00040 -0.00022 1.88063 A24 1.88915 0.00012 0.00053 0.00061 0.00113 1.89029 A25 1.95415 0.00003 -0.00029 0.00004 -0.00024 1.95390 A26 1.90744 -0.00004 0.00006 0.00008 0.00014 1.90758 A27 2.13892 -0.00014 -0.00022 -0.00057 -0.00079 2.13813 A28 2.11041 0.00017 0.00000 0.00071 0.00071 2.11112 A29 2.03386 -0.00003 0.00022 -0.00013 0.00008 2.03394 A30 1.91524 0.00008 0.00017 0.00041 0.00058 1.91582 A31 1.93020 -0.00001 -0.00016 -0.00002 -0.00018 1.93002 A32 1.92227 -0.00003 0.00004 -0.00021 -0.00018 1.92209 A33 1.90191 -0.00002 -0.00002 -0.00000 -0.00002 1.90189 A34 1.89842 -0.00002 -0.00006 -0.00009 -0.00015 1.89827 A35 1.89530 0.00001 0.00004 -0.00009 -0.00005 1.89525 A36 1.98683 -0.00002 -0.00004 -0.00002 -0.00006 1.98677 A37 2.11750 0.00008 -0.00014 0.00027 0.00013 2.11763 A38 2.17883 -0.00005 0.00018 -0.00024 -0.00006 2.17877 A39 2.07522 -0.00007 0.00022 -0.00030 -0.00009 2.07513 A40 2.04820 0.00002 0.00007 0.00010 0.00017 2.04837 A41 2.15974 0.00005 -0.00028 0.00020 -0.00008 2.15966 A42 2.12912 -0.00000 -0.00001 0.00001 -0.00000 2.12912 A43 2.05898 0.00002 0.00035 0.00002 0.00037 2.05936 A44 2.09506 -0.00002 -0.00034 -0.00003 -0.00037 2.09469 A45 2.00014 0.00001 0.00003 0.00001 0.00004 2.00017 A46 2.07391 0.00013 0.00001 0.00034 0.00035 2.07426 A47 2.20913 -0.00013 -0.00003 -0.00035 -0.00038 2.20875 A48 2.04412 -0.00000 -0.00000 -0.00002 -0.00002 2.04410 A49 2.11378 -0.00001 -0.00003 0.00000 -0.00003 2.11376 A50 2.12528 0.00001 0.00003 0.00002 0.00005 2.12533 A51 2.06722 -0.00003 -0.00012 -0.00002 -0.00013 2.06709 A52 2.12264 0.00000 -0.00007 -0.00000 -0.00008 2.12256 A53 2.09332 0.00003 0.00019 0.00002 0.00021 2.09353 A54 1.92638 -0.00002 -0.00020 0.00010 -0.00010 1.92628 A55 2.14150 -0.00003 0.00076 -0.00035 0.00041 2.14191 A56 2.21528 0.00005 -0.00056 0.00025 -0.00031 2.21497 A57 1.92387 0.00004 -0.00020 0.00016 -0.00004 1.92383 A58 2.10851 -0.00003 -0.00002 -0.00011 -0.00013 2.10837 A59 2.25080 -0.00001 0.00022 -0.00004 0.00018 2.25098 A60 2.06737 0.00000 -0.00015 0.00004 -0.00011 2.06725 A61 2.08351 -0.00001 -0.00004 0.00000 -0.00004 2.08347 A62 2.13231 0.00001 0.00020 -0.00004 0.00015 2.13246 A63 2.12518 -0.00015 0.00013 -0.00046 -0.00033 2.12485 A64 2.08286 0.00011 0.00007 0.00028 0.00036 2.08321 A65 2.07515 0.00004 -0.00020 0.00018 -0.00003 2.07512 A66 2.00385 0.00014 -0.00056 0.00084 0.00028 2.00412 A67 2.12331 -0.00009 0.00024 -0.00052 -0.00027 2.12304 A68 2.15601 -0.00005 0.00032 -0.00032 0.00000 2.15601 A69 2.10840 -0.00003 0.00012 -0.00013 -0.00001 2.10839 A70 2.09879 0.00004 0.00002 0.00017 0.00019 2.09898 A71 2.07595 -0.00001 -0.00013 -0.00004 -0.00017 2.07578 A72 2.10826 0.00002 0.00008 0.00005 0.00013 2.10838 A73 2.07251 0.00006 0.00003 0.00029 0.00032 2.07282 A74 2.10242 -0.00008 -0.00010 -0.00034 -0.00044 2.10198 A75 2.09080 -0.00006 0.00010 -0.00021 -0.00011 2.09069 A76 2.10060 -0.00003 -0.00000 -0.00019 -0.00019 2.10041 A77 2.09177 0.00009 -0.00010 0.00040 0.00030 2.09207 A78 2.09081 -0.00010 0.00013 -0.00036 -0.00024 2.09057 A79 2.10103 0.00001 -0.00006 -0.00002 -0.00008 2.10096 A80 2.09134 0.00009 -0.00007 0.00038 0.00031 2.09165 A81 2.09295 0.00014 -0.00022 0.00048 0.00026 2.09320 A82 2.09437 -0.00007 0.00018 -0.00024 -0.00006 2.09431 A83 2.09587 -0.00007 0.00004 -0.00024 -0.00020 2.09567 A84 3.14113 0.00003 0.00106 -0.00145 -0.00040 3.14073 A85 3.14198 -0.00001 0.00010 -0.00049 -0.00039 3.14158 D1 0.00539 -0.00001 0.00004 0.00015 0.00018 0.00557 D2 -3.12892 -0.00002 0.00038 -0.00118 -0.00080 -3.12972 D3 -0.00479 -0.00001 0.00015 -0.00054 -0.00039 -0.00518 D4 3.13347 0.00002 0.00028 0.00055 0.00082 3.13429 D5 -2.88321 -0.00002 -0.00178 0.00089 -0.00088 -2.88409 D6 -0.80637 -0.00000 -0.00084 0.00028 -0.00057 -0.80694 D7 1.31669 -0.00001 -0.00193 0.00038 -0.00155 1.31514 D8 3.02389 0.00003 -0.00006 0.00124 0.00118 3.02508 D9 0.01497 0.00002 -0.00054 0.00093 0.00039 0.01536 D10 -1.01257 -0.00003 0.00371 -0.00106 0.00265 -1.00992 D11 1.06178 -0.00001 0.00455 -0.00100 0.00355 1.06533 D12 3.12996 0.00000 0.00425 -0.00070 0.00355 3.13351 D13 1.96566 -0.00001 0.00434 -0.00067 0.00367 1.96933 D14 -2.24318 0.00001 0.00518 -0.00061 0.00457 -2.23861 D15 -0.17501 0.00002 0.00488 -0.00031 0.00458 -0.17043 D16 -0.02148 -0.00002 0.00063 -0.00094 -0.00031 -0.02179 D17 3.12637 -0.00001 0.00137 -0.00060 0.00077 3.12714 D18 -3.01292 -0.00002 0.00000 -0.00124 -0.00124 -3.01415 D19 0.13493 -0.00001 0.00074 -0.00090 -0.00015 0.13478 D20 -0.00434 0.00001 -0.00022 0.00030 0.00008 -0.00426 D21 3.12966 0.00003 -0.00058 0.00169 0.00110 3.13077 D22 0.00052 -0.00002 0.00034 -0.00075 -0.00040 0.00011 D23 -3.13623 -0.00001 -0.00102 -0.00029 -0.00131 -3.13754 D24 -0.00407 -0.00001 0.00030 -0.00066 -0.00036 -0.00442 D25 3.13177 0.00000 0.00016 0.00003 0.00019 3.13195 D26 0.01754 0.00000 -0.00040 0.00048 0.00008 0.01762 D27 -3.13064 0.00000 -0.00118 0.00012 -0.00106 -3.13170 D28 -0.00825 0.00001 0.00006 0.00013 0.00018 -0.00807 D29 3.13922 -0.00001 0.00020 -0.00058 -0.00037 3.13885 D30 -0.91693 -0.00005 -0.00570 -0.00075 -0.00646 -0.92339 D31 1.23660 -0.00007 -0.00552 -0.00099 -0.00651 1.23008 D32 -2.99720 -0.00004 -0.00519 -0.00085 -0.00604 -3.00324 D33 -2.97827 0.00000 -0.00610 -0.00019 -0.00629 -2.98456 D34 -0.82474 -0.00002 -0.00592 -0.00043 -0.00634 -0.83108 D35 1.22465 0.00000 -0.00558 -0.00029 -0.00587 1.21878 D36 1.17727 0.00004 -0.00600 0.00069 -0.00530 1.17197 D37 -2.95238 0.00001 -0.00581 0.00046 -0.00536 -2.95774 D38 -0.90300 0.00004 -0.00548 0.00059 -0.00488 -0.90788 D39 1.28802 -0.00001 -0.00285 0.00030 -0.00255 1.28547 D40 -0.79430 0.00004 -0.00334 0.00062 -0.00273 -0.79702 D41 -2.89788 -0.00001 -0.00359 0.00009 -0.00350 -2.90138 D42 -2.94927 -0.00001 -0.00292 0.00009 -0.00283 -2.95210 D43 1.25160 0.00003 -0.00342 0.00041 -0.00301 1.24859 D44 -0.85199 -0.00001 -0.00366 -0.00012 -0.00378 -0.85577 D45 -0.83339 -0.00006 -0.00218 -0.00075 -0.00293 -0.83632 D46 -2.91571 -0.00001 -0.00267 -0.00044 -0.00311 -2.91882 D47 1.26389 -0.00006 -0.00292 -0.00096 -0.00388 1.26001 D48 -3.03678 0.00001 -0.00519 0.00002 -0.00517 -3.04195 D49 0.10502 0.00002 -0.00641 0.00046 -0.00595 0.09907 D50 1.18721 -0.00002 -0.00464 -0.00083 -0.00547 1.18174 D51 -1.95418 -0.00001 -0.00586 -0.00039 -0.00625 -1.96043 D52 -0.93416 -0.00002 -0.00567 0.00013 -0.00554 -0.93971 D53 2.20764 -0.00002 -0.00690 0.00057 -0.00633 2.20131 D54 1.12729 0.00002 -0.00071 0.00039 -0.00031 1.12698 D55 -0.97143 0.00000 -0.00069 0.00014 -0.00054 -0.97198 D56 -3.06647 0.00002 -0.00066 0.00041 -0.00024 -3.06672 D57 -1.04010 0.00001 -0.00091 0.00060 -0.00031 -1.04042 D58 -3.13883 -0.00000 -0.00089 0.00035 -0.00054 -3.13937 D59 1.04931 0.00002 -0.00086 0.00062 -0.00025 1.04907 D60 -3.11160 -0.00001 -0.00035 -0.00009 -0.00044 -3.11204 D61 1.07286 -0.00003 -0.00033 -0.00034 -0.00067 1.07219 D62 -1.02218 -0.00001 -0.00030 -0.00007 -0.00037 -1.02255 D63 1.85535 -0.00002 -0.00967 0.00066 -0.00902 1.84633 D64 -1.27812 -0.00004 -0.00928 -0.00082 -0.01011 -1.28823 D65 -2.26589 0.00001 -0.00994 0.00076 -0.00918 -2.27507 D66 0.88383 -0.00001 -0.00955 -0.00072 -0.01027 0.87355 D67 -0.17617 0.00001 -0.01072 0.00128 -0.00943 -0.18560 D68 2.97355 -0.00001 -0.01032 -0.00020 -0.01052 2.96303 D69 0.00547 0.00000 -0.00150 0.00035 -0.00115 0.00432 D70 3.13906 -0.00000 -0.00105 0.00015 -0.00090 3.13817 D71 -3.13632 -0.00000 -0.00033 -0.00007 -0.00040 -3.13672 D72 -0.00273 -0.00001 0.00013 -0.00027 -0.00014 -0.00287 D73 -3.14081 -0.00000 0.00131 -0.00040 0.00092 -3.13989 D74 0.00766 -0.00001 0.00164 -0.00060 0.00104 0.00870 D75 0.00098 0.00000 0.00016 0.00001 0.00018 0.00115 D76 -3.13374 -0.00001 0.00049 -0.00019 0.00030 -3.13344 D77 3.13614 0.00000 0.00006 0.00015 0.00022 3.13636 D78 -0.00237 -0.00000 0.00007 0.00003 0.00009 -0.00228 D79 0.00243 0.00001 -0.00038 0.00035 -0.00003 0.00240 D80 -3.13608 0.00000 -0.00038 0.00023 -0.00016 -3.13624 D81 0.00091 0.00000 -0.00017 0.00014 -0.00003 0.00088 D82 -3.14088 0.00000 -0.00025 0.00014 -0.00011 -3.14099 D83 3.13549 0.00001 -0.00050 0.00035 -0.00016 3.13533 D84 -0.00630 0.00001 -0.00057 0.00034 -0.00023 -0.00653 D85 0.00353 0.00001 -0.00031 0.00084 0.00053 0.00406 D86 -3.13438 -0.00001 -0.00045 -0.00036 -0.00081 -3.13519 D87 3.13984 0.00001 0.00118 0.00035 0.00152 3.14136 D88 0.00193 -0.00002 0.00104 -0.00086 0.00018 0.00211 D89 -3.02825 -0.00004 -0.00484 -0.00209 -0.00693 -3.03518 D90 0.11328 -0.00004 -0.00511 -0.00203 -0.00714 0.10614 D91 0.11883 -0.00004 -0.00639 -0.00157 -0.00796 0.11087 D92 -3.02283 -0.00004 -0.00666 -0.00151 -0.00817 -3.03100 D93 -3.14136 -0.00000 0.00023 -0.00014 0.00009 -3.14127 D94 -0.00035 -0.00000 0.00037 -0.00018 0.00019 -0.00016 D95 -0.00287 0.00000 0.00023 -0.00002 0.00021 -0.00266 D96 3.13814 -0.00000 0.00037 -0.00005 0.00031 3.13846 D97 3.13976 -0.00000 0.00003 -0.00009 -0.00006 3.13970 D98 -0.00125 -0.00000 -0.00010 -0.00006 -0.00016 -0.00141 D99 -0.00164 -0.00000 0.00010 -0.00009 0.00002 -0.00163 D100 3.14054 -0.00000 -0.00003 -0.00005 -0.00009 3.14045 D101 -3.13744 -0.00000 -0.00066 -0.00000 -0.00066 -3.13810 D102 0.01283 -0.00001 -0.00094 -0.00026 -0.00120 0.01163 D103 0.00421 -0.00000 -0.00039 -0.00006 -0.00045 0.00376 D104 -3.12870 -0.00001 -0.00068 -0.00032 -0.00100 -3.12970 D105 3.13850 0.00000 0.00060 0.00004 0.00065 3.13915 D106 -0.00113 0.00000 0.00038 0.00006 0.00045 -0.00069 D107 -0.00315 0.00000 0.00034 0.00010 0.00044 -0.00270 D108 3.14040 0.00000 0.00012 0.00012 0.00024 3.14064 D109 -0.00255 0.00000 0.00016 -0.00001 0.00015 -0.00240 D110 -3.13976 -0.00000 -0.00001 -0.00006 -0.00006 -3.13983 D111 3.13047 0.00001 0.00045 0.00024 0.00069 3.13117 D112 -0.00674 0.00001 0.00028 0.00020 0.00048 -0.00627 D113 0.00045 -0.00000 -0.00007 -0.00007 -0.00014 0.00031 D114 -3.14002 -0.00000 -0.00016 -0.00009 -0.00025 -3.14027 D115 3.14005 -0.00000 0.00015 -0.00009 0.00006 3.14012 D116 -0.00041 -0.00000 0.00006 -0.00011 -0.00005 -0.00046 D117 -0.00022 0.00000 0.00011 0.00005 0.00016 -0.00006 D118 -3.13984 0.00000 0.00009 0.00005 0.00014 -3.13970 D119 3.13702 0.00000 0.00028 0.00009 0.00037 3.13739 D120 -0.00260 0.00000 0.00026 0.00009 0.00035 -0.00225 D121 0.00126 -0.00000 -0.00015 -0.00001 -0.00016 0.00110 D122 3.14088 -0.00000 -0.00014 -0.00001 -0.00015 3.14074 D123 -3.14145 -0.00000 -0.00007 0.00001 -0.00005 -3.14150 D124 -0.00183 0.00000 -0.00005 0.00002 -0.00004 -0.00187 Item Value Threshold Converged? Maximum Force 0.000271 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.076212 0.000006 NO RMS Displacement 0.015514 0.000004 NO Predicted change in Energy=-2.195451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744651 -1.562948 2.607501 2 9 0 -3.555628 -0.955262 1.732379 3 9 0 -6.922711 -0.956968 -1.509031 4 8 0 -0.779881 0.313015 -1.210719 5 7 0 -2.183904 1.987638 0.805807 6 7 0 1.563796 -1.044900 0.240829 7 7 0 -1.972298 2.724879 -0.305420 8 7 0 -3.796950 3.459401 0.790447 9 7 0 8.655080 0.777050 -1.750234 10 6 0 -1.502414 -0.186078 -0.112656 11 6 0 -0.863674 -1.546784 0.278972 12 6 0 -1.378921 0.814061 1.056485 13 6 0 -2.967176 -0.397851 -0.485844 14 6 0 -0.773815 -2.477296 -0.927239 15 6 0 0.492139 -1.363666 0.894079 16 6 0 -3.928362 -0.773992 0.445165 17 6 0 -3.405662 -0.219060 -1.794764 18 6 0 2.656553 -0.933766 1.068605 19 6 0 -5.259619 -0.968583 0.136754 20 6 0 -4.732866 -0.403896 -2.157484 21 6 0 -3.280818 2.428585 1.434722 22 6 0 2.397399 -1.177601 2.390094 23 6 0 -5.636524 -0.775594 -1.180170 24 6 0 3.952464 -0.572462 0.484928 25 6 0 -2.964693 3.594925 -0.266182 26 6 0 5.126001 -0.564863 1.246086 27 6 0 4.022327 -0.225849 -0.868104 28 6 0 6.335698 -0.217337 0.677280 29 6 0 5.227507 0.122402 -1.448152 30 6 0 6.392925 0.129151 -0.676727 31 6 0 7.640799 0.486698 -1.269510 32 1 0 -1.518333 -1.985842 1.032632 33 1 0 -0.335482 1.112027 1.142757 34 1 0 -1.707525 0.381903 1.996654 35 1 0 -0.098270 -2.055865 -1.667111 36 1 0 -1.754651 -2.612795 -1.380031 37 1 0 -0.395135 -3.450995 -0.621769 38 1 0 -1.018128 1.250527 -1.302518 39 1 0 -2.677040 0.065740 -2.538832 40 1 0 -5.971215 -1.256002 0.894997 41 1 0 -5.066251 -0.264091 -3.174712 42 1 0 -3.651853 1.980741 2.341391 43 1 0 3.071839 -1.150394 3.228386 44 1 0 -3.083485 4.351048 -1.023919 45 1 0 5.099259 -0.839592 2.291021 46 1 0 3.115307 -0.233287 -1.453872 47 1 0 7.237764 -0.215539 1.271623 48 1 0 5.273372 0.390181 -2.493813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430296 0.000000 3 F 8.723618 4.673756 0.000000 4 O 4.519098 4.239708 6.279826 0.000000 5 N 4.942591 3.376511 6.040321 2.973554 0.000000 6 N 2.557442 5.333034 8.665480 3.073068 4.853942 7 N 5.852554 4.494774 6.285799 2.838753 1.350232 8 N 7.010836 4.520478 5.878971 4.796573 2.183629 9 N 9.329541 12.815260 15.675860 9.461760 11.201895 10 C 3.787391 2.865569 5.650112 1.406019 2.456226 11 C 2.830021 3.115911 6.344823 2.384335 3.809555 12 C 3.544768 2.885375 6.360191 2.397939 1.445034 13 C 4.970302 2.361672 4.123807 2.411438 2.823550 14 C 3.954258 4.138676 6.360724 2.804680 4.992739 15 C 1.743357 4.153789 7.805149 2.976486 4.289551 16 C 5.209146 1.352298 3.580292 3.719740 3.286304 17 C 6.197667 3.606275 3.604967 2.742069 3.622869 18 C 2.533661 6.247579 9.920033 4.307999 5.659831 19 C 6.519902 2.334477 2.339791 4.850384 4.318205 20 C 7.351985 4.101332 2.349851 4.127519 4.582328 21 C 5.788968 3.408011 5.778498 4.210544 1.339099 22 C 1.710945 5.993376 10.105262 5.028210 5.789391 23 C 7.462291 3.584041 1.339897 4.977247 4.847694 24 C 3.971957 7.620637 11.063144 5.104349 6.656733 25 C 6.972872 5.004763 6.158759 4.054194 2.083785 26 C 4.695301 8.703998 12.365917 6.456470 7.755245 27 C 4.960929 8.044871 10.988138 4.844477 6.798442 28 C 6.065989 9.974773 13.457802 7.380872 8.801253 29 C 6.275725 9.403223 12.198219 6.015099 7.967965 30 C 6.749248 10.293369 13.385759 7.195005 8.900218 31 C 8.172461 11.681205 14.636850 8.422676 10.153057 32 H 2.789292 2.387951 6.060194 3.295858 4.035218 33 H 3.235376 3.871779 7.396236 2.524829 2.072896 34 H 3.188847 2.296375 6.424996 3.339537 2.055101 35 H 4.384723 4.972040 6.914157 2.506886 5.178332 36 H 4.821733 3.959548 5.428374 3.088561 5.111373 37 H 3.910501 4.664698 7.043910 3.829186 5.900543 38 H 5.129452 4.529349 6.307122 0.971657 2.519405 39 H 6.391036 4.478571 4.486887 2.329000 3.888892 40 H 6.937561 2.574241 2.602714 5.817715 4.987272 41 H 8.299856 5.180660 2.588632 4.750083 5.405806 42 H 5.653123 3.000045 5.844177 4.862820 2.124368 43 H 2.443665 6.797016 11.062169 6.056646 6.583234 44 H 7.925730 5.998085 6.568868 4.652655 3.121354 45 H 4.425609 8.673669 12.608805 6.939379 7.952583 46 H 4.886999 7.427975 10.064222 3.940819 6.174164 47 H 6.764658 10.828517 14.449942 8.409757 9.687044 48 H 7.095593 9.880392 12.309714 6.188227 8.309653 6 7 8 9 10 6 N 0.000000 7 N 5.197460 0.000000 8 N 7.023418 2.251621 0.000000 9 N 7.587499 10.900583 12.988576 0.000000 10 C 3.203774 2.954932 4.401137 10.333633 0.000000 11 C 2.479103 4.451704 5.824740 10.006226 1.553346 12 C 3.574998 2.420353 3.593809 10.419223 1.543509 13 C 4.634267 3.282343 4.146786 11.749720 1.526318 14 C 2.980027 5.374537 6.879982 10.008604 2.538519 15 C 1.294911 4.922241 6.455153 8.843566 2.525564 16 C 5.502631 4.078193 4.249482 12.867343 2.557739 17 C 5.433338 3.597146 4.513036 12.101889 2.540262 18 C 1.375384 6.058043 7.811849 6.845077 4.387644 19 C 6.824635 4.964238 4.708902 14.150152 3.845921 20 C 6.768363 4.565097 4.948868 13.446100 3.829437 21 C 6.079536 2.197296 1.320631 12.463434 3.520449 22 C 2.309078 6.448984 7.901305 7.753808 4.738714 23 C 7.344139 5.142475 5.020214 14.386995 4.310218 24 C 2.447145 6.826413 8.740863 5.378823 5.501099 25 C 6.503249 1.320366 1.351844 12.048318 4.056823 26 C 3.732330 7.975928 9.799049 4.820068 6.776839 27 C 2.818679 6.705143 8.801871 4.821449 5.576293 28 C 4.862756 8.868209 10.779692 3.501594 7.877879 29 C 4.199766 7.740538 9.878649 3.502581 6.868082 30 C 5.053790 8.766563 10.820199 2.586414 7.921737 31 C 6.446463 9.917185 11.995936 1.159382 9.240632 32 H 3.318409 4.918065 5.907743 10.903039 2.133329 33 H 3.012153 2.716188 4.197147 9.450493 2.150086 34 H 3.977465 3.295328 3.910451 11.026282 2.194051 35 H 2.724839 5.312410 7.080818 9.200731 2.807856 36 H 4.012178 5.449121 6.764135 10.954023 2.749330 37 H 3.220369 6.381923 7.830726 10.052671 3.484960 38 H 3.783812 2.019495 4.120859 9.695132 1.927209 39 H 5.190830 3.543418 4.884181 11.381774 2.707302 40 H 7.566300 5.768861 5.193591 15.001969 4.704284 41 H 7.498874 5.171009 5.585517 13.834307 4.699278 42 H 6.385128 3.221840 2.147770 13.025009 3.916317 43 H 3.348256 7.276595 8.624037 7.724913 5.745977 44 H 7.232777 2.096522 2.143826 12.292067 4.890368 45 H 4.092058 8.333900 9.993778 5.620422 7.055979 46 H 2.436783 5.996117 8.151822 5.638945 4.808787 47 H 5.826173 9.795834 11.640516 3.482189 8.849170 48 H 4.826871 7.920834 10.123103 3.484039 7.205086 11 12 13 14 15 11 C 0.000000 12 C 2.538423 0.000000 13 C 2.515892 2.523899 0.000000 14 C 1.526064 3.890288 3.054465 0.000000 15 C 1.500039 2.875715 3.847577 2.481936 0.000000 16 C 3.164987 3.065171 1.390014 3.838737 4.482195 17 C 3.539059 3.647553 1.391944 3.574751 4.871638 18 C 3.659413 4.397737 5.859167 4.258321 2.213585 19 C 4.436088 4.368472 2.443084 4.850849 5.814839 20 C 4.713084 4.802287 2.431476 4.635362 6.126490 21 C 4.793944 2.523284 3.431572 5.994296 5.376678 22 C 3.902272 4.472786 6.136587 4.769748 2.429546 23 C 5.050142 5.065256 2.783918 5.158072 6.496834 24 C 4.918018 5.538302 6.989586 5.287752 3.573130 25 C 5.581097 3.463715 3.998814 6.489130 6.154959 26 C 6.146193 6.652172 8.278103 6.571801 4.715365 27 C 5.189764 5.827429 7.002061 5.298630 4.106353 28 C 7.331919 7.792491 9.377041 7.630666 5.958880 29 C 6.547643 7.099048 8.267378 6.560918 5.488001 30 C 7.508684 7.992165 9.376868 7.630103 6.286112 31 C 8.880253 9.320556 10.673598 8.927941 7.694693 32 H 1.090575 2.803473 2.631850 2.153353 2.109099 33 H 2.845063 1.088573 3.443528 4.166564 2.622185 34 H 2.717047 1.085660 2.890940 4.194756 3.016820 35 H 2.152266 4.158668 3.517815 1.086911 2.717980 36 H 2.163911 4.221507 2.678761 1.088770 3.432196 37 H 2.157982 4.687758 3.994441 1.088485 2.728002 38 H 3.217128 2.426019 2.680092 3.754622 3.733624 39 H 3.718676 3.895048 2.124583 3.561815 4.885875 40 H 5.152768 5.039882 3.415757 5.641372 6.464251 41 H 5.588819 5.715055 3.413798 5.326765 6.975660 42 H 4.946812 2.859781 3.757624 6.232266 5.518373 43 H 4.934007 5.327804 7.129623 5.815405 3.485588 44 H 6.435023 4.443411 4.780700 7.209037 7.008692 45 H 6.332853 6.798931 8.542452 6.894365 4.842691 46 H 4.534348 5.253276 6.161230 4.520861 3.697518 47 H 8.269877 8.680646 10.356772 8.610222 6.853042 48 H 7.007389 7.552304 8.518190 6.873503 6.116697 16 17 18 19 20 16 C 0.000000 17 C 2.366103 0.000000 18 C 6.616291 6.742413 0.000000 19 C 1.380300 2.780234 7.970905 0.000000 20 C 2.749177 1.388236 8.080341 2.420716 0.000000 21 C 3.413947 4.177941 6.833141 4.140184 4.799514 22 C 6.630302 7.218542 1.368557 7.984432 8.492335 23 C 2.357866 2.379958 8.594017 1.383326 1.381991 24 C 7.883503 7.711285 1.466494 9.227167 9.079962 25 C 4.530132 4.132493 7.340919 5.123929 4.763824 26 C 9.092123 9.063974 2.503151 10.452498 10.431081 27 C 8.077041 7.485570 2.473323 9.365677 8.851418 28 C 10.281764 10.050129 3.768623 11.632193 11.427327 29 C 9.392450 8.646869 3.749582 10.662176 9.999459 30 C 10.421289 9.868311 4.258691 11.732371 11.236547 31 C 11.763288 11.081439 5.685702 13.058185 12.437413 32 H 2.760787 3.831149 4.305558 3.979276 4.797147 33 H 4.117340 4.452733 3.625333 5.439495 5.703209 34 H 2.945391 4.197580 4.651605 4.230888 5.198752 35 H 4.557907 3.785365 4.041324 5.574552 4.944588 36 H 3.381945 2.937313 5.317300 4.157988 3.788592 37 H 4.559429 4.569967 4.301930 5.513704 5.518981 38 H 3.952535 2.846456 4.888418 4.998619 4.155401 39 H 3.342932 1.079647 6.516120 3.859831 2.142990 40 H 2.146610 3.859032 8.635529 1.078848 3.402533 41 H 3.828616 2.159593 8.837189 3.391092 1.079558 42 H 3.355694 4.691217 7.064723 4.017941 5.205282 43 H 7.542600 8.249693 2.209987 8.888444 9.512006 44 H 5.397968 4.645847 8.078116 5.863548 5.158965 45 H 9.214632 9.455812 2.733127 10.581298 10.800450 46 H 7.315188 6.529889 2.657822 8.556292 7.881497 47 H 11.210587 11.076338 4.641612 12.571379 12.453523 48 H 9.729584 8.728429 4.614261 10.941207 10.043330 21 22 23 24 25 21 C 0.000000 22 C 6.794075 0.000000 23 C 4.759598 8.800700 0.000000 24 C 7.888521 2.532602 9.734604 0.000000 25 C 2.086470 7.654073 5.203411 8.110385 0.000000 26 C 8.925857 3.021502 11.034631 1.398788 9.222262 27 C 8.104625 3.763253 9.679514 1.398470 7.986180 28 C 10.002600 4.400686 12.128309 2.417213 10.095580 29 C 9.274753 4.942838 10.904375 2.417720 8.975946 30 C 10.164985 5.203577 12.073925 2.792410 9.987249 31 C 11.417772 6.607256 13.337491 4.219442 11.097036 32 H 4.770241 4.222430 4.829151 5.676904 5.909639 33 H 3.239378 3.777153 6.087705 4.653679 3.881062 34 H 2.641955 4.408769 5.183536 5.935621 4.126064 35 H 6.313499 4.843617 5.705126 4.820809 6.489253 36 H 5.972230 5.789054 4.299324 6.341309 6.421888 37 H 6.864822 4.694452 5.911154 5.330323 7.508266 38 H 3.741667 5.585428 5.044771 5.587937 3.218588 39 H 4.662265 7.182627 3.363384 7.314420 4.207472 40 H 4.594096 8.501480 2.156184 9.955641 5.824002 41 H 5.628957 9.354552 2.136597 9.737828 5.269545 42 H 1.077163 6.824291 4.892616 8.233525 3.142803 43 H 7.508833 1.076263 9.767877 2.938718 8.436218 44 H 3.127255 8.500679 5.729300 8.719069 1.077033 45 H 9.035481 2.724722 11.283187 2.156031 9.551521 46 H 7.505994 4.022834 8.772888 2.138882 7.282322 47 H 10.847053 5.060205 13.117631 3.396981 10.998846 48 H 9.631337 5.880621 11.050363 3.397702 9.115835 26 27 28 29 30 26 C 0.000000 27 C 2.408906 0.000000 28 C 1.381188 2.782080 0.000000 29 C 2.782365 1.382098 2.420944 0.000000 30 C 2.404986 2.404659 1.398808 1.397619 0.000000 31 C 3.709206 3.709743 2.447232 2.447162 1.427032 32 H 6.797935 6.116313 8.058516 7.490350 8.365590 33 H 5.714056 4.982366 6.818249 6.216029 7.039036 34 H 6.939510 6.434858 8.172715 7.747819 8.533940 35 H 6.164642 4.578939 7.090296 5.758185 6.920315 36 H 7.644207 6.271607 8.684728 7.499099 8.625306 37 H 6.503967 5.475053 7.579458 6.713135 7.674517 38 H 6.895023 5.270160 7.755835 6.348372 7.521489 39 H 8.695442 6.910706 9.573554 7.979640 9.259358 40 H 11.124260 10.200030 12.352584 11.523963 12.540372 41 H 11.113772 9.376788 12.035135 10.444704 11.734874 42 H 9.204918 8.605982 10.361080 9.831434 10.650586 43 H 2.914094 4.305745 4.246353 5.304424 5.283630 44 H 9.834367 8.453687 10.605905 9.334560 10.380140 45 H 1.080779 3.393602 2.126063 3.863069 3.379285 46 H 3.382692 1.079752 3.861732 2.141947 3.387933 47 H 2.140612 3.862328 1.080264 3.398899 2.151426 48 H 3.862728 2.141854 3.399036 1.080378 2.150194 31 32 33 34 35 31 C 0.000000 32 H 9.762326 0.000000 33 H 8.356502 3.317839 0.000000 34 H 9.903028 2.563464 1.773336 0.000000 35 H 8.155728 3.051245 4.241128 4.685679 0.000000 36 H 9.894117 2.503969 4.717287 4.513583 1.770928 37 H 8.972247 2.478970 4.892676 4.823859 1.768405 38 H 8.692614 4.022091 2.542549 3.480561 3.451274 39 H 10.404142 4.278662 4.486836 4.648714 3.451255 40 H 13.892769 4.514396 6.118042 4.698450 6.457218 41 H 12.870998 5.766620 6.550910 6.200111 5.492190 42 H 11.949676 4.690260 3.631763 2.540775 6.707476 43 H 6.617139 5.156451 4.591104 5.167922 5.902148 44 H 11.401920 6.843631 4.768361 5.174094 7.097447 45 H 4.571198 6.833005 5.887592 6.921778 6.645332 46 H 4.586114 5.542993 4.523306 5.961903 3.700587 47 H 2.667008 8.936460 7.689805 8.994487 8.114207 48 H 2.667010 8.013024 6.723463 8.300439 5.959959 36 37 38 39 40 36 H 0.000000 37 H 1.768001 0.000000 38 H 3.933666 4.791226 0.000000 39 H 3.060747 4.609734 2.384151 0.000000 40 H 4.979563 6.181525 5.970329 4.938601 0.000000 41 H 4.438917 6.204289 4.710253 2.494286 4.285485 42 H 6.208778 6.992159 4.554974 5.332360 4.236508 43 H 6.831627 5.668894 6.559065 8.233431 9.339844 44 H 7.098431 8.262011 3.735847 4.563334 6.592438 45 H 7.974770 6.744786 7.396252 9.198800 11.165916 46 H 5.420702 4.834174 4.394303 5.900664 9.440764 47 H 9.676861 8.503778 8.771277 10.625536 13.255246 48 H 7.723437 7.098672 6.460832 7.957156 11.858950 41 42 43 44 45 41 H 0.000000 42 H 6.121045 0.000000 43 H 10.392964 7.469859 0.000000 44 H 5.464136 4.155323 9.286333 0.000000 45 H 11.556083 9.194497 2.255146 10.241528 0.000000 46 H 8.360630 8.068481 4.771426 7.721788 4.281109 47 H 13.082853 11.160278 4.696574 11.517440 2.449861 48 H 10.382654 10.274664 6.321683 9.364087 4.943410 46 47 48 46 H 0.000000 47 H 4.941992 0.000000 48 H 2.475366 4.290017 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897022 0.0621838 0.0603692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.0971054205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0572808008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000551 -0.001344 -0.001067 Rot= 1.000000 0.000313 -0.000028 0.000040 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3648 236. Error on total polarization charges = 0.00934 SCF Done: E(RPW6B95D3) = -1797.55681064 A.U. after 9 cycles NFock= 9 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 0.000076365 -0.000017055 0.000190453 2 9 -0.000084360 0.000064821 0.000094043 3 9 0.000084236 0.000011850 0.000015818 4 8 -0.000048263 -0.000105754 0.000045537 5 7 0.000023199 -0.000190500 -0.000074097 6 7 -0.000152793 -0.000002423 -0.000024895 7 7 0.000014468 0.000028357 0.000115607 8 7 -0.000065746 0.000021000 0.000045288 9 7 0.000080462 0.000026207 -0.000073459 10 6 0.000040961 0.000184241 -0.000063109 11 6 0.000003409 -0.000156623 0.000042435 12 6 -0.000000232 0.000023250 0.000013888 13 6 0.000004619 -0.000048928 0.000197725 14 6 -0.000005250 -0.000000603 -0.000002690 15 6 0.000008635 0.000039953 -0.000189299 16 6 -0.000012656 0.000000631 -0.000142047 17 6 -0.000132627 0.000002623 -0.000170473 18 6 0.000083284 -0.000021404 0.000078539 19 6 0.000068621 0.000002731 0.000058514 20 6 0.000141877 0.000042161 -0.000004634 21 6 -0.000052575 0.000169481 0.000038376 22 6 -0.000036694 0.000005173 -0.000087935 23 6 -0.000165604 -0.000037370 -0.000001132 24 6 -0.000020429 -0.000003359 0.000056640 25 6 0.000009410 -0.000011090 -0.000052637 26 6 0.000000829 -0.000006604 0.000072061 27 6 0.000034545 0.000005015 -0.000113613 28 6 0.000085110 -0.000003802 0.000061258 29 6 -0.000066392 0.000013795 -0.000067240 30 6 0.000004187 0.000015395 -0.000073627 31 6 -0.000134557 -0.000032479 0.000150716 32 1 0.000032981 0.000036440 -0.000065369 33 1 -0.000026359 0.000021870 0.000017578 34 1 0.000075991 -0.000002313 -0.000055616 35 1 0.000023853 0.000001443 -0.000035763 36 1 0.000040680 0.000001161 0.000019391 37 1 0.000002970 0.000014208 -0.000007407 38 1 0.000003029 -0.000010475 0.000011782 39 1 0.000005007 0.000021423 0.000016072 40 1 -0.000013427 -0.000006808 0.000008642 41 1 -0.000004665 -0.000003603 -0.000017526 42 1 0.000042126 -0.000090094 -0.000034060 43 1 0.000007369 -0.000029994 0.000011645 44 1 -0.000000910 -0.000008895 0.000011918 45 1 0.000010234 0.000023731 -0.000027325 46 1 0.000044291 0.000017539 0.000002120 47 1 -0.000014413 -0.000003853 0.000011936 48 1 -0.000014799 -0.000000472 -0.000004030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197725 RMS 0.000066982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191380 RMS 0.000043331 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= -8.70D-07 DEPred=-2.20D-06 R= 3.96D-01 Trust test= 3.96D-01 RLast= 3.92D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00150 0.00368 0.00425 0.00486 0.00807 Eigenvalues --- 0.01029 0.01235 0.01320 0.01545 0.01675 Eigenvalues --- 0.01729 0.01750 0.01785 0.01839 0.02024 Eigenvalues --- 0.02113 0.02121 0.02182 0.02188 0.02213 Eigenvalues --- 0.02224 0.02227 0.02237 0.02242 0.02257 Eigenvalues --- 0.02261 0.02284 0.02286 0.02314 0.02320 Eigenvalues --- 0.02330 0.02347 0.02436 0.02522 0.02590 Eigenvalues --- 0.02608 0.02863 0.03966 0.03968 0.04869 Eigenvalues --- 0.05376 0.05530 0.05674 0.05750 0.05915 Eigenvalues --- 0.06081 0.06612 0.07709 0.09198 0.12669 Eigenvalues --- 0.15259 0.15954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16023 0.16126 0.16336 0.16827 Eigenvalues --- 0.17751 0.18458 0.19064 0.22010 0.22339 Eigenvalues --- 0.22379 0.22601 0.23286 0.23639 0.24100 Eigenvalues --- 0.24130 0.24379 0.24696 0.24899 0.24962 Eigenvalues --- 0.24995 0.25000 0.25058 0.25406 0.25941 Eigenvalues --- 0.27441 0.28182 0.28751 0.29829 0.29946 Eigenvalues --- 0.31312 0.32335 0.32838 0.33420 0.34860 Eigenvalues --- 0.34961 0.34973 0.35035 0.35290 0.35611 Eigenvalues --- 0.35835 0.35924 0.35938 0.36014 0.36059 Eigenvalues --- 0.36095 0.36153 0.36200 0.36344 0.36462 Eigenvalues --- 0.36503 0.39797 0.41492 0.42143 0.42882 Eigenvalues --- 0.43473 0.43997 0.45809 0.46247 0.46518 Eigenvalues --- 0.47316 0.47698 0.47957 0.48042 0.48417 Eigenvalues --- 0.48702 0.48835 0.49313 0.50716 0.52740 Eigenvalues --- 0.53371 0.54060 0.55612 0.57143 0.60937 Eigenvalues --- 0.62932 0.65674 1.28794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.28569136D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.25126 1.28358 -0.10507 -0.10759 -0.20075 RFO-DIIS coefs: -0.06462 0.02819 -0.08499 Iteration 1 RMS(Cart)= 0.00254547 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29447 0.00017 -0.00034 0.00047 0.00013 3.29459 R2 3.23322 -0.00004 0.00021 -0.00018 0.00003 3.23324 R3 2.55547 0.00006 0.00002 0.00000 0.00002 2.55549 R4 2.53204 -0.00009 -0.00001 -0.00006 -0.00007 2.53197 R5 2.65699 -0.00011 0.00026 -0.00031 -0.00005 2.65694 R6 1.83617 -0.00001 0.00014 -0.00014 -0.00000 1.83616 R7 2.55157 -0.00006 0.00035 -0.00036 -0.00001 2.55156 R8 2.73072 -0.00005 0.00037 -0.00042 -0.00006 2.73066 R9 2.53053 0.00006 -0.00019 0.00022 0.00003 2.53056 R10 2.44703 -0.00005 -0.00005 0.00000 -0.00005 2.44698 R11 2.59910 0.00011 -0.00021 0.00024 0.00003 2.59913 R12 2.49513 0.00002 -0.00002 0.00002 -0.00000 2.49513 R13 2.49563 0.00001 0.00011 -0.00015 -0.00003 2.49560 R14 2.55461 0.00005 -0.00022 0.00023 0.00001 2.55462 R15 2.19091 0.00011 -0.00011 0.00012 0.00000 2.19092 R16 2.93540 0.00012 0.00001 0.00013 0.00013 2.93553 R17 2.91681 -0.00002 0.00045 -0.00047 -0.00002 2.91678 R18 2.88432 0.00008 -0.00033 0.00041 0.00008 2.88440 R19 2.88384 0.00001 -0.00003 0.00007 0.00004 2.88388 R20 2.83466 -0.00001 0.00005 -0.00003 0.00002 2.83468 R21 2.06089 -0.00008 0.00010 -0.00011 -0.00001 2.06088 R22 2.05710 -0.00002 0.00004 -0.00004 0.00000 2.05711 R23 2.05160 -0.00007 0.00008 -0.00011 -0.00004 2.05156 R24 2.62675 0.00003 0.00017 -0.00016 0.00001 2.62676 R25 2.63039 0.00015 -0.00045 0.00049 0.00004 2.63043 R26 2.05396 0.00004 -0.00016 0.00015 -0.00001 2.05396 R27 2.05748 -0.00005 0.00017 -0.00020 -0.00003 2.05745 R28 2.05694 -0.00001 0.00006 -0.00008 -0.00001 2.05693 R29 2.60839 -0.00003 0.00009 -0.00012 -0.00003 2.60836 R30 2.62339 -0.00009 0.00011 -0.00012 -0.00002 2.62337 R31 2.04024 -0.00000 0.00011 -0.00011 -0.00000 2.04024 R32 2.58620 -0.00005 0.00006 -0.00008 -0.00002 2.58618 R33 2.77127 0.00001 -0.00004 0.00008 0.00004 2.77131 R34 2.61411 0.00003 -0.00008 0.00013 0.00004 2.61415 R35 2.03873 0.00002 -0.00006 0.00007 0.00001 2.03874 R36 2.61158 0.00006 -0.00016 0.00017 0.00001 2.61159 R37 2.04007 0.00002 -0.00006 0.00008 0.00001 2.04008 R38 2.03554 -0.00001 0.00011 -0.00012 -0.00000 2.03554 R39 2.03384 0.00001 -0.00007 0.00007 0.00001 2.03385 R40 2.64333 0.00004 -0.00015 0.00017 0.00001 2.64334 R41 2.64272 0.00011 -0.00038 0.00045 0.00007 2.64280 R42 2.03530 -0.00001 0.00010 -0.00010 -0.00000 2.03530 R43 2.61007 -0.00000 0.00004 -0.00007 -0.00003 2.61004 R44 2.04238 -0.00003 0.00012 -0.00012 -0.00000 2.04237 R45 2.61179 -0.00005 0.00018 -0.00022 -0.00004 2.61175 R46 2.04043 -0.00004 0.00014 -0.00017 -0.00003 2.04040 R47 2.64336 0.00006 -0.00025 0.00030 0.00004 2.64341 R48 2.04140 -0.00000 0.00001 -0.00000 0.00001 2.04141 R49 2.64112 0.00005 -0.00017 0.00017 0.00001 2.64112 R50 2.04162 0.00000 -0.00002 0.00003 0.00002 2.04164 R51 2.69670 -0.00008 0.00029 -0.00032 -0.00003 2.69667 A1 1.56008 -0.00002 0.00011 -0.00012 -0.00001 1.56007 A2 1.86531 -0.00001 0.00113 -0.00115 -0.00003 1.86528 A3 2.09313 0.00007 0.00047 -0.00044 0.00003 2.09316 A4 1.91251 -0.00003 -0.00037 0.00039 0.00001 1.91253 A5 2.26826 -0.00004 -0.00010 0.00010 0.00000 2.26826 A6 1.95390 -0.00001 0.00019 -0.00014 0.00006 1.95396 A7 1.79009 0.00003 0.00082 -0.00080 0.00002 1.79011 A8 1.79154 -0.00006 0.00092 -0.00086 0.00006 1.79161 A9 1.87186 -0.00007 0.00007 -0.00013 -0.00005 1.87180 A10 1.89698 0.00009 0.00050 -0.00043 0.00007 1.89705 A11 1.92993 -0.00003 -0.00096 0.00099 0.00003 1.92996 A12 1.92169 -0.00003 0.00020 -0.00017 0.00003 1.92172 A13 1.91211 0.00009 0.00010 -0.00007 0.00003 1.91213 A14 1.93038 -0.00004 0.00009 -0.00019 -0.00009 1.93029 A15 1.93806 0.00003 -0.00025 0.00021 -0.00004 1.93802 A16 1.94778 -0.00001 0.00014 -0.00017 -0.00003 1.94775 A17 1.85465 -0.00001 0.00062 -0.00057 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1.98677 -0.00001 -0.00009 0.00005 -0.00005 1.98673 A37 2.11763 0.00002 -0.00012 0.00020 0.00008 2.11771 A38 2.17877 -0.00001 0.00020 -0.00024 -0.00004 2.17873 A39 2.07513 0.00010 0.00026 -0.00019 0.00007 2.07520 A40 2.04837 -0.00012 -0.00005 -0.00000 -0.00005 2.04832 A41 2.15966 0.00001 -0.00021 0.00019 -0.00002 2.15964 A42 2.12912 0.00003 -0.00000 0.00003 0.00003 2.12914 A43 2.05936 -0.00003 -0.00014 0.00008 -0.00006 2.05930 A44 2.09469 0.00000 0.00014 -0.00010 0.00004 2.09473 A45 2.00017 -0.00000 -0.00004 0.00002 -0.00002 2.00015 A46 2.07426 0.00008 -0.00031 0.00037 0.00005 2.07431 A47 2.20875 -0.00007 0.00036 -0.00039 -0.00003 2.20871 A48 2.04410 0.00002 0.00008 -0.00003 0.00005 2.04414 A49 2.11376 -0.00001 0.00000 -0.00000 0.00000 2.11376 A50 2.12533 -0.00002 -0.00008 0.00004 -0.00005 2.12528 A51 2.06709 0.00000 0.00003 -0.00003 -0.00000 2.06709 A52 2.12256 -0.00000 0.00005 -0.00003 0.00002 2.12258 A53 2.09353 -0.00000 -0.00008 0.00006 -0.00002 2.09351 A54 1.92628 0.00005 -0.00029 0.00025 -0.00005 1.92623 A55 2.14191 -0.00012 0.00039 -0.00041 -0.00001 2.14190 A56 2.21497 0.00006 -0.00010 0.00016 0.00006 2.21503 A57 1.92383 0.00005 -0.00017 0.00019 0.00002 1.92385 A58 2.10837 -0.00003 0.00016 -0.00017 -0.00001 2.10836 A59 2.25098 -0.00001 0.00001 -0.00002 -0.00001 2.25097 A60 2.06725 0.00002 -0.00001 0.00002 0.00001 2.06726 A61 2.08347 0.00000 0.00004 -0.00001 0.00003 2.08350 A62 2.13246 -0.00002 -0.00003 -0.00001 -0.00004 2.13243 A63 2.12485 -0.00007 0.00041 -0.00046 -0.00005 2.12480 A64 2.08321 0.00006 -0.00027 0.00031 0.00004 2.08326 A65 2.07512 0.00001 -0.00014 0.00015 0.00001 2.07513 A66 2.00412 0.00001 -0.00106 0.00101 -0.00005 2.00407 A67 2.12304 -0.00001 0.00058 -0.00058 -0.00000 2.12304 A68 2.15601 -0.00000 0.00048 -0.00043 0.00005 2.15606 A69 2.10839 -0.00001 0.00010 -0.00010 -0.00000 2.10839 A70 2.09898 0.00002 -0.00014 0.00016 0.00003 2.09901 A71 2.07578 -0.00001 0.00004 -0.00006 -0.00002 2.07576 A72 2.10838 0.00001 -0.00007 0.00006 -0.00001 2.10837 A73 2.07282 0.00002 -0.00028 0.00030 0.00002 2.07284 A74 2.10198 -0.00003 0.00035 -0.00036 -0.00001 2.10197 A75 2.09069 -0.00003 0.00021 -0.00022 -0.00001 2.09069 A76 2.10041 -0.00000 0.00017 -0.00018 -0.00001 2.10041 A77 2.09207 0.00004 -0.00039 0.00040 0.00001 2.09209 A78 2.09057 -0.00004 0.00035 -0.00036 -0.00001 2.09057 A79 2.10096 0.00000 0.00002 -0.00003 -0.00001 2.10095 A80 2.09165 0.00003 -0.00037 0.00039 0.00001 2.09167 A81 2.09320 0.00006 -0.00045 0.00046 0.00002 2.09322 A82 2.09431 -0.00006 0.00022 -0.00026 -0.00004 2.09427 A83 2.09567 0.00000 0.00022 -0.00020 0.00002 2.09569 A84 3.14073 0.00007 0.00039 0.00107 0.00146 3.14219 A85 3.14158 0.00002 0.00049 -0.00045 0.00003 3.14162 D1 0.00557 -0.00000 0.00004 -0.00000 0.00004 0.00560 D2 -3.12972 -0.00000 0.00116 -0.00118 -0.00002 -3.12973 D3 -0.00518 0.00000 0.00042 -0.00042 -0.00001 -0.00518 D4 3.13429 0.00001 -0.00039 0.00058 0.00019 3.13448 D5 -2.88409 0.00003 -0.00090 0.00076 -0.00014 -2.88423 D6 -0.80694 -0.00000 -0.00035 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0.00005 -0.00437 D25 3.13195 0.00001 -0.00004 0.00011 0.00007 3.13202 D26 0.01762 -0.00001 -0.00036 0.00028 -0.00008 0.01754 D27 -3.13170 0.00003 -0.00014 0.00021 0.00007 -3.13162 D28 -0.00807 -0.00000 -0.00013 0.00015 0.00001 -0.00805 D29 3.13885 0.00000 0.00047 -0.00047 0.00000 3.13885 D30 -0.92339 0.00006 0.00040 -0.00063 -0.00023 -0.92362 D31 1.23008 0.00003 0.00073 -0.00104 -0.00031 1.22977 D32 -3.00324 0.00003 0.00052 -0.00076 -0.00023 -3.00347 D33 -2.98456 0.00001 -0.00035 0.00006 -0.00030 -2.98485 D34 -0.83108 -0.00002 -0.00002 -0.00036 -0.00038 -0.83146 D35 1.21878 -0.00001 -0.00023 -0.00007 -0.00030 1.21848 D36 1.17197 0.00003 -0.00066 0.00045 -0.00022 1.17175 D37 -2.95774 -0.00000 -0.00033 0.00003 -0.00030 -2.95804 D38 -0.90788 0.00000 -0.00053 0.00032 -0.00022 -0.90810 D39 1.28547 0.00006 -0.00001 0.00094 0.00093 1.28640 D40 -0.79702 0.00002 -0.00048 0.00127 0.00078 -0.79624 D41 -2.90138 0.00005 0.00001 0.00078 0.00079 -2.90059 D42 -2.95210 0.00001 0.00048 0.00044 0.00092 -2.95118 D43 1.24859 -0.00003 0.00001 0.00076 0.00077 1.24936 D44 -0.85577 -0.00001 0.00050 0.00028 0.00078 -0.85499 D45 -0.83632 0.00008 0.00080 0.00011 0.00091 -0.83542 D46 -2.91882 0.00004 0.00033 0.00044 0.00076 -2.91806 D47 1.26001 0.00006 0.00082 -0.00005 0.00077 1.26078 D48 -3.04195 0.00003 0.00008 0.00082 0.00090 -3.04104 D49 0.09907 0.00001 -0.00027 0.00104 0.00077 0.09984 D50 1.18174 0.00009 0.00051 0.00043 0.00094 1.18268 D51 -1.96043 0.00006 0.00016 0.00065 0.00081 -1.95963 D52 -0.93971 0.00009 0.00014 0.00081 0.00095 -0.93876 D53 2.20131 0.00007 -0.00021 0.00103 0.00081 2.20213 D54 1.12698 -0.00001 -0.00015 0.00013 -0.00002 1.12696 D55 -0.97198 -0.00002 0.00003 -0.00009 -0.00006 -0.97204 D56 -3.06672 -0.00001 -0.00023 0.00018 -0.00005 -3.06676 D57 -1.04042 0.00001 -0.00038 0.00044 0.00006 -1.04036 D58 -3.13937 0.00000 -0.00021 0.00022 0.00001 -3.13936 D59 1.04907 0.00001 -0.00046 0.00049 0.00003 1.04910 D60 -3.11204 0.00000 0.00028 -0.00027 0.00001 -3.11202 D61 1.07219 -0.00000 0.00045 -0.00049 -0.00003 1.07216 D62 -1.02255 0.00000 0.00020 -0.00022 -0.00001 -1.02257 D63 1.84633 0.00000 -0.00259 0.00105 -0.00154 1.84479 D64 -1.28823 -0.00000 -0.00134 -0.00026 -0.00160 -1.28983 D65 -2.27507 0.00001 -0.00259 0.00095 -0.00163 -2.27671 D66 0.87355 0.00001 -0.00134 -0.00036 -0.00169 0.87186 D67 -0.18560 0.00001 -0.00310 0.00148 -0.00162 -0.18722 D68 2.96303 0.00001 -0.00185 0.00017 -0.00168 2.96135 D69 0.00432 0.00005 -0.00038 0.00050 0.00011 0.00443 D70 3.13817 0.00000 -0.00012 0.00006 -0.00006 3.13811 D71 -3.13672 0.00007 -0.00005 0.00029 0.00024 -3.13648 D72 -0.00287 0.00002 0.00022 -0.00015 0.00007 -0.00280 D73 -3.13989 -0.00001 0.00028 -0.00028 0.00001 -3.13988 D74 0.00870 -0.00000 0.00036 -0.00038 -0.00002 0.00868 D75 0.00115 -0.00003 -0.00005 -0.00007 -0.00011 0.00104 D76 -3.13344 -0.00002 0.00003 -0.00017 -0.00014 -3.13358 D77 3.13636 -0.00005 -0.00000 -0.00015 -0.00015 3.13620 D78 -0.00228 -0.00004 0.00009 -0.00022 -0.00013 -0.00240 D79 0.00240 -0.00000 -0.00026 0.00028 0.00001 0.00241 D80 -3.13624 0.00001 -0.00017 0.00021 0.00004 -3.13620 D81 0.00088 0.00001 -0.00007 0.00014 0.00007 0.00095 D82 -3.14099 0.00001 -0.00020 0.00021 0.00001 -3.14098 D83 3.13533 0.00001 -0.00014 0.00024 0.00010 3.13543 D84 -0.00653 0.00001 -0.00028 0.00031 0.00003 -0.00650 D85 0.00406 -0.00000 -0.00079 0.00077 -0.00002 0.00403 D86 -3.13519 -0.00001 0.00010 -0.00034 -0.00024 -3.13543 D87 3.14136 -0.00001 -0.00020 0.00031 0.00011 3.14147 D88 0.00211 -0.00002 0.00069 -0.00080 -0.00010 0.00201 D89 -3.03518 -0.00004 0.00054 -0.00218 -0.00163 -3.03681 D90 0.10614 -0.00004 0.00063 -0.00221 -0.00157 0.10457 D91 0.11087 -0.00003 -0.00007 -0.00170 -0.00177 0.10909 D92 -3.03100 -0.00003 0.00002 -0.00173 -0.00171 -3.03271 D93 -3.14127 -0.00000 0.00017 -0.00016 0.00001 -3.14126 D94 -0.00016 -0.00002 0.00014 -0.00020 -0.00006 -0.00022 D95 -0.00266 -0.00001 0.00008 -0.00009 -0.00001 -0.00267 D96 3.13846 -0.00003 0.00005 -0.00013 -0.00009 3.13837 D97 3.13970 -0.00000 -0.00002 -0.00004 -0.00005 3.13964 D98 -0.00141 0.00001 0.00002 0.00000 0.00002 -0.00139 D99 -0.00163 -0.00001 0.00012 -0.00011 0.00001 -0.00162 D100 3.14045 0.00001 0.00015 -0.00007 0.00008 3.14053 D101 -3.13810 0.00000 0.00004 -0.00008 -0.00003 -3.13813 D102 0.01163 -0.00001 0.00016 -0.00033 -0.00017 0.01145 D103 0.00376 -0.00000 -0.00005 -0.00004 -0.00009 0.00367 D104 -3.12970 -0.00001 0.00007 -0.00030 -0.00023 -3.12993 D105 3.13915 -0.00000 -0.00008 0.00011 0.00003 3.13918 D106 -0.00069 0.00000 -0.00009 0.00012 0.00003 -0.00066 D107 -0.00270 0.00000 0.00000 0.00008 0.00009 -0.00262 D108 3.14064 0.00000 -0.00000 0.00009 0.00009 3.14073 D109 -0.00240 0.00000 0.00006 -0.00002 0.00004 -0.00236 D110 -3.13983 -0.00000 0.00002 -0.00006 -0.00003 -3.13986 D111 3.13117 0.00001 -0.00006 0.00024 0.00018 3.13134 D112 -0.00627 0.00001 -0.00010 0.00020 0.00011 -0.00616 D113 0.00031 -0.00000 0.00002 -0.00005 -0.00003 0.00028 D114 -3.14027 -0.00000 0.00006 -0.00010 -0.00004 -3.14031 D115 3.14012 -0.00000 0.00003 -0.00006 -0.00003 3.14009 D116 -0.00046 -0.00000 0.00007 -0.00011 -0.00004 -0.00050 D117 -0.00006 -0.00000 -0.00003 0.00005 0.00002 -0.00004 D118 -3.13970 -0.00000 -0.00008 0.00006 -0.00001 -3.13971 D119 3.13739 0.00000 0.00001 0.00008 0.00009 3.13748 D120 -0.00225 0.00000 -0.00004 0.00010 0.00006 -0.00219 D121 0.00110 0.00000 -0.00001 -0.00001 -0.00002 0.00108 D122 3.14074 0.00000 0.00004 -0.00003 0.00001 3.14075 D123 -3.14150 0.00000 -0.00005 0.00004 -0.00002 -3.14152 D124 -0.00187 0.00000 -0.00000 0.00002 0.00002 -0.00185 Item Value Threshold Converged? Maximum Force 0.000191 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.013934 0.000006 NO RMS Displacement 0.002545 0.000004 NO Predicted change in Energy=-9.287211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744812 -1.559996 2.607695 2 9 0 -3.556620 -0.953880 1.732038 3 9 0 -6.921942 -0.957201 -1.511142 4 8 0 -0.779700 0.314793 -1.209954 5 7 0 -2.186170 1.987234 0.807500 6 7 0 1.564432 -1.044647 0.240594 7 7 0 -1.975645 2.725437 -0.303287 8 7 0 -3.800610 3.457431 0.793686 9 7 0 8.656146 0.772732 -1.752457 10 6 0 -1.502386 -0.185111 -0.112397 11 6 0 -0.863150 -1.545805 0.278737 12 6 0 -1.379792 0.814465 1.057303 13 6 0 -2.966991 -0.397285 -0.486144 14 6 0 -0.772843 -2.475736 -0.927913 15 6 0 0.492583 -1.362410 0.893965 16 6 0 -3.928605 -0.773238 0.444508 17 6 0 -3.404882 -0.218887 -1.795338 18 6 0 2.657115 -0.932906 1.068410 19 6 0 -5.259665 -0.968079 0.135468 20 6 0 -4.731859 -0.404041 -2.158687 21 6 0 -3.283260 2.426740 1.437150 22 6 0 2.397702 -1.175301 2.390102 23 6 0 -5.635968 -0.775582 -1.181724 24 6 0 3.953276 -0.572671 0.484572 25 6 0 -2.968877 3.594485 -0.263165 26 6 0 5.126324 -0.562742 1.246469 27 6 0 4.023884 -0.229433 -0.869322 28 6 0 6.336267 -0.216328 0.677547 29 6 0 5.229317 0.117677 -1.449480 30 6 0 6.394242 0.126711 -0.677329 31 6 0 7.642394 0.483104 -1.270179 32 1 0 -1.517688 -1.985469 1.032143 33 1 0 -0.336700 1.113591 1.143773 34 1 0 -1.707851 0.381279 1.997166 35 1 0 -0.097404 -2.053718 -1.667542 36 1 0 -1.753593 -2.611423 -1.380802 37 1 0 -0.393792 -3.449412 -0.622852 38 1 0 -1.018405 1.252218 -1.301434 39 1 0 -2.675908 0.065889 -2.539069 40 1 0 -5.971634 -1.255303 0.893444 41 1 0 -5.064772 -0.264546 -3.176121 42 1 0 -3.653542 1.977893 2.343630 43 1 0 3.072072 -1.147573 3.228440 44 1 0 -3.088672 4.350962 -1.020391 45 1 0 5.098996 -0.834639 2.292130 46 1 0 3.117254 -0.238582 -1.455636 47 1 0 7.237945 -0.212687 1.272478 48 1 0 5.275765 0.382808 -2.495800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431305 0.000000 3 F 8.723950 4.673716 0.000000 4 O 4.518121 4.239827 6.279795 0.000000 5 N 4.941073 3.373878 6.039316 2.974111 0.000000 6 N 2.557446 5.334587 8.665724 3.073617 4.855996 7 N 5.851464 4.492149 6.283835 2.839636 1.350226 8 N 7.008998 4.516602 5.877408 4.797566 2.183595 9 N 9.329617 12.816963 15.675704 9.462515 11.206436 10 C 3.786702 2.865803 5.650150 1.405991 2.456187 11 C 2.830157 3.117248 6.345005 2.384322 3.809506 12 C 3.543405 2.884595 6.360121 2.397965 1.445003 13 C 4.970032 2.361735 4.123805 2.411473 2.822964 14 C 3.955045 4.140145 6.360623 2.804754 4.992719 15 C 1.743424 4.155154 7.805377 2.976271 4.289908 16 C 5.209529 1.352309 3.580290 3.719766 3.284517 17 C 6.197196 3.606331 3.604939 2.742093 3.623120 18 C 2.533682 6.249107 9.920333 4.308061 5.661510 19 C 6.520431 2.334438 2.339788 4.850362 4.316465 20 C 7.351772 4.101372 2.349843 4.127515 4.582247 21 C 5.787020 3.404449 5.777845 4.211329 1.339116 22 C 1.710959 5.994666 10.105594 5.027590 5.789485 23 C 7.462530 3.584061 1.339862 4.977254 4.846779 24 C 3.971989 7.622337 11.063503 5.104906 6.659593 25 C 6.971513 5.001389 6.156461 4.055279 2.083796 26 C 4.695221 8.705302 12.366112 6.456407 7.756780 27 C 4.961084 8.047107 10.988752 4.846300 6.803683 28 C 6.065911 9.976228 13.458059 7.381174 8.803664 29 C 6.275830 9.405476 12.198863 6.017018 7.973622 30 C 6.749254 10.295260 13.386220 7.196145 8.904478 31 C 8.172442 11.683156 14.637364 8.423990 10.157747 32 H 2.789677 2.389827 6.060660 3.295882 4.034811 33 H 3.234317 3.871482 7.396091 2.524749 2.072889 34 H 3.186981 2.295842 6.425457 3.339386 2.055039 35 H 4.385287 4.973225 6.913836 2.506942 5.178616 36 H 4.822409 3.960824 5.428193 3.088754 5.111109 37 H 3.911872 4.666548 7.043928 3.829210 5.900478 38 H 5.128233 4.528947 6.306922 0.971655 2.520224 39 H 6.390149 4.478609 4.486886 2.328971 3.889850 40 H 6.938454 2.574178 2.602687 5.817703 4.985095 41 H 8.299517 5.180707 2.588629 4.750084 5.406117 42 H 5.650832 2.996452 5.844354 4.863418 2.124374 43 H 2.443677 6.798256 11.062558 6.055906 6.583090 44 H 7.924521 5.994680 6.565926 4.653810 3.121363 45 H 4.425454 8.674538 12.608840 6.938649 7.952405 46 H 4.887256 7.430579 10.065035 3.943707 6.180804 47 H 6.764527 10.829737 14.450095 8.409716 9.688643 48 H 7.095750 9.882933 12.310533 6.190854 8.316636 6 7 8 9 10 6 N 0.000000 7 N 5.200143 0.000000 8 N 7.025545 2.251591 0.000000 9 N 7.587326 10.906334 12.994660 0.000000 10 C 3.204494 2.954945 4.401241 10.334555 0.000000 11 C 2.479066 4.451955 5.824621 10.005916 1.553415 12 C 3.576558 2.420343 3.593761 10.421926 1.543496 13 C 4.634762 3.281401 4.146289 11.750310 1.526359 14 C 2.979308 5.374857 6.879952 10.006909 2.538555 15 C 1.294885 4.923012 6.455418 8.843423 2.525609 16 C 5.503517 4.076024 4.246984 12.868280 2.557846 17 C 5.433322 3.596940 4.513863 12.101799 2.540260 18 C 1.375399 6.060321 7.813625 6.845061 4.388047 19 C 6.825336 4.961789 4.706085 14.150776 3.845988 20 C 6.768324 4.564302 4.949211 13.445761 3.829455 21 C 6.081315 2.197316 1.320614 12.468309 3.520564 22 C 2.309068 6.449516 7.901254 7.753951 4.738530 23 C 7.344464 5.140695 5.018883 14.387061 4.310292 24 C 2.447215 6.830105 8.744141 5.378791 5.501892 25 C 6.505859 1.320365 1.351849 12.054934 4.056928 26 C 3.732438 7.978210 9.800865 4.820445 6.777088 27 C 2.818757 6.711631 8.808022 4.821007 5.578042 28 C 4.862864 8.871521 10.782683 3.502142 7.878418 29 C 4.199849 7.747622 9.885612 3.502006 6.869884 30 C 5.053883 8.772018 10.825552 2.586397 7.922949 31 C 6.446556 9.923185 12.002020 1.159383 9.241968 32 H 3.318307 4.917899 5.907094 10.902686 2.133424 33 H 3.014636 2.716278 4.197000 9.453868 2.150213 34 H 3.978272 3.295280 3.910334 11.028387 2.193917 35 H 2.724134 5.313125 7.081252 9.198949 2.807872 36 H 4.011608 5.449075 6.763850 10.952318 2.749354 37 H 3.219173 6.382251 7.830547 10.050068 3.484997 38 H 3.784770 2.020639 4.122276 9.696919 1.927164 39 H 5.190405 3.544331 4.886180 11.381293 2.707192 40 H 7.567224 5.765968 5.189717 15.002855 4.704382 41 H 7.498590 5.170675 5.586643 13.833523 4.699288 42 H 6.386373 3.221852 2.147787 13.029150 3.916392 43 H 3.348252 7.276863 8.623679 7.725204 5.745711 44 H 7.235610 2.096521 2.143858 12.299609 4.890471 45 H 4.092193 8.334319 9.993507 5.621000 7.055628 46 H 2.436841 6.004243 8.159460 5.638278 4.811260 47 H 5.826293 9.798257 11.642538 3.483184 8.849409 48 H 4.826952 7.929563 10.131860 3.483041 7.207390 11 12 13 14 15 11 C 0.000000 12 C 2.538495 0.000000 13 C 2.516006 2.523840 0.000000 14 C 1.526084 3.890358 3.054407 0.000000 15 C 1.500050 2.875978 3.847703 2.481942 0.000000 16 C 3.165652 3.064762 1.390019 3.839384 4.482860 17 C 3.538772 3.647790 1.391965 3.573993 4.871369 18 C 3.659439 4.398869 5.859530 4.257962 2.213618 19 C 4.436624 4.368141 2.443064 4.851328 5.815425 20 C 4.712916 4.802468 2.431503 4.634710 6.126333 21 C 4.793742 2.523273 3.431356 5.994163 5.376774 22 C 3.902344 4.472693 6.136614 4.769980 2.429591 23 C 5.050345 5.065227 2.783950 5.157997 6.497075 24 C 4.918060 5.540196 6.990218 5.287056 3.573190 25 C 5.581247 3.463717 3.997993 6.489378 6.155604 26 C 6.146277 6.652971 8.278350 6.571731 4.715431 27 C 5.189795 5.831065 7.003380 5.296970 4.106447 28 C 7.331996 7.793864 9.377501 7.630325 5.958941 29 C 6.547677 7.102802 8.268777 6.559249 5.488082 30 C 7.508736 7.994846 9.377836 7.629065 6.286178 31 C 8.880309 9.323455 10.674683 8.926818 7.694754 32 H 1.090571 2.803441 2.632110 2.153364 2.109144 33 H 2.845668 1.088574 3.443516 4.167178 2.623108 34 H 2.716647 1.085640 2.891094 4.194384 3.016523 35 H 2.152289 4.158819 3.517670 1.086907 2.717961 36 H 2.163909 4.221468 2.678649 1.088756 3.432186 37 H 2.157981 4.687831 3.994436 1.088479 2.727998 38 H 3.217138 2.426081 2.680028 3.754658 3.733516 39 H 3.718022 3.895404 2.124562 3.560525 4.885192 40 H 5.153530 5.039425 3.415748 5.642183 6.465105 41 H 5.588497 5.715350 3.413837 5.325829 6.975321 42 H 4.946364 2.859745 3.757717 6.231872 5.518107 43 H 4.934096 5.327525 7.129610 5.815724 3.485640 44 H 6.435257 4.443410 4.779756 7.209397 7.009477 45 H 6.332985 6.798458 8.542262 6.894952 4.842773 46 H 4.534368 5.258060 6.163046 4.518428 3.697636 47 H 8.269974 8.681402 10.357005 8.610217 6.853105 48 H 7.007416 7.556937 8.519993 6.871331 6.116790 16 17 18 19 20 16 C 0.000000 17 C 2.366115 0.000000 18 C 6.617134 6.742306 0.000000 19 C 1.380286 2.780201 7.971639 0.000000 20 C 2.749208 1.388226 8.080272 2.420715 0.000000 21 C 3.411989 4.178890 6.834562 4.138279 4.800188 22 C 6.630924 7.218215 1.368548 7.985085 8.492171 23 C 2.357906 2.379953 8.594363 1.383348 1.381996 24 C 7.884534 7.711397 1.466515 9.228028 9.080023 25 C 4.527569 4.132731 7.343170 5.120899 4.763331 26 C 9.092810 9.063791 2.503142 10.453104 10.430918 27 C 8.078610 7.486266 2.473405 9.366935 8.851892 28 C 10.282609 10.050132 3.768609 11.632911 11.427286 29 C 9.394065 8.647676 3.749629 10.663474 10.000010 30 C 10.422553 9.868750 4.258698 11.733404 11.236826 31 C 11.764632 11.082008 5.685691 13.059284 12.437790 32 H 2.761764 3.831053 4.305600 3.980138 4.797209 33 H 4.117144 4.452821 3.627225 5.439266 5.703233 34 H 2.945405 4.198000 4.652160 4.231084 5.199276 35 H 4.558342 3.784488 4.040920 5.574800 4.943767 36 H 3.382507 2.936465 5.316992 4.158389 3.787838 37 H 4.560270 4.569210 4.301302 5.514416 5.518324 38 H 3.952221 2.846641 4.888801 4.998269 4.155457 39 H 3.342920 1.079646 6.515569 3.859797 2.143002 40 H 2.146602 3.859005 8.636543 1.078854 3.402527 41 H 3.828654 2.159602 8.836871 3.391100 1.079565 42 H 3.354258 4.692412 7.065644 4.016760 5.206461 43 H 7.543201 8.249348 2.209977 8.889124 9.511851 44 H 5.395261 4.645864 8.080620 5.860155 5.158084 45 H 9.214937 9.455289 2.733117 10.581628 10.800042 46 H 7.317139 6.531006 2.657935 8.557835 7.882273 47 H 11.211226 11.076160 4.641591 12.571940 12.453342 48 H 9.731509 8.729623 4.614327 10.942748 10.044168 21 22 23 24 25 21 C 0.000000 22 C 6.793831 0.000000 23 C 4.759055 8.800998 0.000000 24 C 7.891218 2.532591 9.735056 0.000000 25 C 2.086513 7.654466 5.201405 8.114215 0.000000 26 C 8.927176 3.021342 11.034870 1.398795 9.224630 27 C 8.109834 3.763374 9.680321 1.398509 7.993026 28 C 10.004904 4.400542 12.128646 2.417202 10.099155 29 C 9.280538 4.942897 10.905229 2.417731 8.983647 30 C 10.169326 5.203528 12.074540 2.792395 9.993247 31 C 11.422664 6.607175 13.338179 4.219409 11.103775 32 H 4.769577 4.222642 4.829623 5.676908 5.909286 33 H 3.239235 3.777475 6.087623 4.656385 3.881064 34 H 2.641863 4.408276 5.183992 5.936860 4.126011 35 H 6.313739 4.843723 5.704852 4.820073 6.489979 36 H 5.971920 5.789249 4.299161 6.340700 6.421785 37 H 6.864532 4.694881 5.911186 5.329073 7.508456 38 H 3.742849 5.584807 5.044620 5.589065 3.220025 39 H 4.663991 7.181838 3.363393 7.314113 4.209104 40 H 4.591342 8.502480 2.156183 9.956757 5.820201 41 H 5.630194 9.354188 2.136595 9.737597 5.269745 42 H 1.077162 6.823660 4.892827 8.235602 3.142851 43 H 7.508307 1.076268 9.768207 2.938680 8.436319 44 H 3.127300 8.501255 5.726796 8.723308 1.077033 45 H 9.034921 2.724453 11.283200 2.156053 9.551819 46 H 7.512571 4.023046 8.773955 2.138915 7.290773 47 H 10.848477 5.060007 13.117835 3.396975 11.001453 48 H 9.638602 5.880730 11.051451 3.397725 9.125439 26 27 28 29 30 26 C 0.000000 27 C 2.408950 0.000000 28 C 1.381172 2.782102 0.000000 29 C 2.782395 1.382078 2.420980 0.000000 30 C 2.404987 2.404641 1.398830 1.397623 0.000000 31 C 3.709167 3.709719 2.447205 2.447167 1.427014 32 H 6.798014 6.116229 8.058549 7.490245 8.365539 33 H 5.715354 4.987079 6.820157 6.220720 7.042438 34 H 6.939789 6.437585 8.173515 7.750687 8.535903 35 H 6.164561 4.577138 7.089963 5.756429 6.919268 36 H 7.644141 6.270145 8.684417 7.497582 8.624353 37 H 6.503761 5.472190 7.578757 6.710201 7.672616 38 H 6.895185 5.273204 7.756558 6.351624 7.523537 39 H 8.694844 6.911041 9.573169 7.980130 9.259450 40 H 11.125150 10.201477 12.353563 11.525437 12.541619 41 H 11.113355 9.376898 12.034815 10.444887 11.734822 42 H 9.205685 8.610355 10.362756 9.836325 10.654156 43 H 2.913793 4.305877 4.246085 5.304479 5.283526 44 H 9.837139 8.461163 10.610024 9.343113 10.386898 45 H 1.080778 3.393658 2.126035 3.863099 3.379281 46 H 3.382723 1.079734 3.861737 2.141909 3.387899 47 H 2.140598 3.862354 1.080268 3.398938 2.151458 48 H 3.862767 2.141839 3.399082 1.080387 2.150212 31 32 33 34 35 31 C 0.000000 32 H 9.762257 0.000000 33 H 8.360061 3.318339 0.000000 34 H 9.905200 2.562992 1.773306 0.000000 35 H 8.154621 3.051257 4.241769 4.685385 0.000000 36 H 9.893073 2.503951 4.717711 4.513206 1.770936 37 H 8.970172 2.478968 4.893385 4.823426 1.768384 38 H 8.694938 4.022125 2.542239 3.480608 3.451303 39 H 10.404399 4.278213 4.486970 4.649089 3.449780 40 H 13.894067 4.515531 6.117745 4.698559 6.457762 41 H 12.871040 5.766530 6.550985 6.200718 5.491055 42 H 11.953752 4.689361 3.631544 2.540655 6.707422 43 H 6.616987 5.156713 4.591125 5.167309 5.902314 44 H 11.409579 6.843336 4.768388 5.174040 7.098339 45 H 4.571145 6.833190 5.887370 6.920883 6.645881 46 H 4.586079 5.542865 4.529360 5.965543 3.697790 47 H 2.666985 8.936534 7.690958 8.994734 8.114214 48 H 2.667047 8.012872 6.729064 8.304073 5.957652 36 37 38 39 40 36 H 0.000000 37 H 1.767985 0.000000 38 H 3.933767 4.791235 0.000000 39 H 3.059453 4.608393 2.384624 0.000000 40 H 4.980274 6.182685 5.969894 4.938573 0.000000 41 H 4.437895 6.203274 4.710426 2.494332 4.285481 42 H 6.208303 6.991539 4.555991 5.334067 4.234400 43 H 6.831910 5.669490 6.558258 8.232613 9.340901 44 H 7.098390 8.262339 3.737272 4.564931 6.588205 45 H 7.975297 6.745730 7.395354 9.197857 11.166564 46 H 5.418590 4.830154 4.398856 5.901462 9.442446 47 H 9.676858 8.503651 8.771447 10.624970 13.256082 48 H 7.721431 7.094907 6.465211 7.958104 11.860622 41 42 43 44 45 41 H 0.000000 42 H 6.122724 0.000000 43 H 10.392611 7.468956 0.000000 44 H 5.463978 4.155379 9.286615 0.000000 45 H 11.555473 9.193471 2.254557 10.242127 0.000000 46 H 8.360998 8.074086 4.771674 7.730903 4.281161 47 H 13.082415 11.161116 4.696201 11.520554 2.449820 48 H 10.383092 10.280900 6.321807 9.374800 4.943449 46 47 48 46 H 0.000000 47 H 4.942001 0.000000 48 H 2.475325 4.290068 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897979 0.0621548 0.0603650 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.0505309581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0107054230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000127 0.000090 -0.000032 Rot= 1.000000 0.000017 -0.000007 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1611 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3642 236. Error on total polarization charges = 0.00934 SCF Done: E(RPW6B95D3) = -1797.55681146 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 0.000078379 -0.000019251 0.000174010 2 9 -0.000065600 0.000042153 0.000082614 3 9 0.000061549 0.000007335 0.000009222 4 8 -0.000043326 -0.000071573 0.000035321 5 7 0.000026244 -0.000142728 -0.000065144 6 7 -0.000131897 0.000012087 -0.000039606 7 7 0.000031225 -0.000001206 0.000106849 8 7 -0.000090300 0.000044723 0.000050015 9 7 0.000106365 0.000018511 -0.000022475 10 6 0.000023379 0.000156558 -0.000036826 11 6 0.000000044 -0.000137982 0.000018511 12 6 -0.000001996 0.000012583 0.000015662 13 6 0.000011686 -0.000047008 0.000183644 14 6 -0.000001555 0.000004984 0.000016108 15 6 0.000005542 0.000029301 -0.000163764 16 6 -0.000003379 0.000001469 -0.000147559 17 6 -0.000118258 -0.000007425 -0.000154192 18 6 0.000085483 -0.000020215 0.000064546 19 6 0.000043513 -0.000000726 0.000041698 20 6 0.000129033 0.000042729 -0.000007592 21 6 -0.000039927 0.000156065 0.000018299 22 6 -0.000046676 0.000003364 -0.000080965 23 6 -0.000128232 -0.000033649 0.000021941 24 6 -0.000032913 0.000002307 0.000041122 25 6 0.000019288 -0.000030027 -0.000037765 26 6 -0.000010995 -0.000009699 0.000071923 27 6 0.000030476 -0.000007801 -0.000065609 28 6 0.000082217 0.000002628 0.000036729 29 6 -0.000046089 0.000021641 -0.000083478 30 6 0.000033901 0.000000219 0.000009380 31 6 -0.000180530 -0.000013329 0.000035007 32 1 0.000012378 0.000044983 -0.000052446 33 1 -0.000024420 0.000013866 0.000008230 34 1 0.000078796 0.000005026 -0.000039354 35 1 0.000022966 0.000002632 -0.000036221 36 1 0.000034910 0.000001043 0.000015834 37 1 0.000005104 0.000010816 -0.000006529 38 1 -0.000005225 -0.000023318 0.000008262 39 1 0.000004487 0.000021391 0.000011953 40 1 -0.000009574 -0.000005287 0.000007641 41 1 -0.000000809 -0.000004134 -0.000013761 42 1 0.000040232 -0.000079498 -0.000035766 43 1 0.000001175 -0.000029221 0.000010204 44 1 -0.000002993 -0.000007645 0.000014877 45 1 0.000008625 0.000022232 -0.000028627 46 1 0.000036660 0.000016424 -0.000002255 47 1 -0.000016337 -0.000003576 0.000008139 48 1 -0.000012624 -0.000001773 0.000002191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183644 RMS 0.000059059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171089 RMS 0.000036576 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= -8.23D-07 DEPred=-9.29D-07 R= 8.86D-01 Trust test= 8.86D-01 RLast= 6.53D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00180 0.00379 0.00452 0.00589 0.00822 Eigenvalues --- 0.01013 0.01119 0.01316 0.01553 0.01715 Eigenvalues --- 0.01737 0.01755 0.01789 0.01839 0.02024 Eigenvalues --- 0.02114 0.02120 0.02182 0.02188 0.02192 Eigenvalues --- 0.02224 0.02226 0.02229 0.02237 0.02256 Eigenvalues --- 0.02260 0.02284 0.02288 0.02314 0.02317 Eigenvalues --- 0.02330 0.02350 0.02436 0.02524 0.02577 Eigenvalues --- 0.02594 0.02769 0.03973 0.04848 0.05137 Eigenvalues --- 0.05505 0.05670 0.05728 0.05760 0.05946 Eigenvalues --- 0.06526 0.07654 0.08155 0.09233 0.12594 Eigenvalues --- 0.15436 0.15879 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16038 0.16241 0.16810 Eigenvalues --- 0.17715 0.18630 0.19584 0.22028 0.22334 Eigenvalues --- 0.22415 0.22724 0.23262 0.23640 0.23995 Eigenvalues --- 0.24180 0.24431 0.24716 0.24895 0.24955 Eigenvalues --- 0.24998 0.24999 0.25204 0.25687 0.25890 Eigenvalues --- 0.27496 0.28272 0.29094 0.29662 0.29899 Eigenvalues --- 0.30979 0.32266 0.32907 0.33490 0.34891 Eigenvalues --- 0.34951 0.34975 0.35028 0.35285 0.35417 Eigenvalues --- 0.35831 0.35931 0.35942 0.35981 0.36036 Eigenvalues --- 0.36089 0.36150 0.36229 0.36350 0.36486 Eigenvalues --- 0.36509 0.39934 0.41369 0.42129 0.42893 Eigenvalues --- 0.43463 0.44068 0.45824 0.46286 0.46528 Eigenvalues --- 0.47316 0.47811 0.48002 0.48103 0.48380 Eigenvalues --- 0.48496 0.48823 0.49286 0.49528 0.52685 Eigenvalues --- 0.53351 0.53792 0.55493 0.57134 0.60950 Eigenvalues --- 0.63189 0.65725 1.28546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.84216173D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29119 -1.56293 0.44097 0.04919 -0.21356 RFO-DIIS coefs: -0.09470 0.15489 -0.01959 -0.04547 Iteration 1 RMS(Cart)= 0.00341822 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29459 0.00015 0.00022 0.00025 0.00048 3.29507 R2 3.23324 -0.00005 0.00010 -0.00017 -0.00007 3.23318 R3 2.55549 0.00005 0.00008 0.00004 0.00012 2.55561 R4 2.53197 -0.00006 -0.00015 -0.00001 -0.00016 2.53181 R5 2.65694 -0.00009 0.00013 -0.00029 -0.00016 2.65677 R6 1.83616 -0.00002 0.00000 -0.00007 -0.00007 1.83609 R7 2.55156 -0.00008 0.00020 -0.00032 -0.00012 2.55143 R8 2.73066 -0.00004 -0.00016 -0.00005 -0.00021 2.73045 R9 2.53056 0.00005 -0.00003 0.00013 0.00010 2.53067 R10 2.44698 -0.00003 -0.00011 0.00001 -0.00010 2.44688 R11 2.59913 0.00010 0.00009 0.00008 0.00016 2.59929 R12 2.49513 0.00003 -0.00006 0.00007 0.00001 2.49514 R13 2.49560 0.00001 0.00006 -0.00009 -0.00003 2.49556 R14 2.55462 0.00005 0.00006 0.00006 0.00012 2.55475 R15 2.19092 0.00011 -0.00000 0.00006 0.00005 2.19097 R16 2.93553 0.00008 0.00039 -0.00008 0.00031 2.93584 R17 2.91678 -0.00000 -0.00001 0.00001 0.00000 2.91679 R18 2.88440 0.00006 0.00007 0.00014 0.00021 2.88461 R19 2.88388 -0.00001 0.00018 -0.00015 0.00003 2.88391 R20 2.83468 -0.00002 0.00011 -0.00010 0.00001 2.83469 R21 2.06088 -0.00006 0.00005 -0.00009 -0.00003 2.06085 R22 2.05711 -0.00002 0.00001 -0.00004 -0.00003 2.05708 R23 2.05156 -0.00006 -0.00008 -0.00010 -0.00017 2.05139 R24 2.62676 0.00001 -0.00008 0.00005 -0.00003 2.62673 R25 2.63043 0.00013 0.00009 0.00014 0.00024 2.63067 R26 2.05396 0.00004 -0.00004 0.00009 0.00005 2.05401 R27 2.05745 -0.00004 -0.00004 -0.00006 -0.00010 2.05735 R28 2.05693 -0.00001 -0.00002 -0.00001 -0.00003 2.05690 R29 2.60836 -0.00002 -0.00004 -0.00002 -0.00006 2.60830 R30 2.62337 -0.00009 -0.00005 -0.00010 -0.00014 2.62322 R31 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R32 2.58618 -0.00004 -0.00006 -0.00001 -0.00007 2.58611 R33 2.77131 -0.00000 0.00008 -0.00004 0.00004 2.77135 R34 2.61415 0.00001 0.00010 -0.00003 0.00007 2.61422 R35 2.03874 0.00001 0.00002 0.00002 0.00004 2.03877 R36 2.61159 0.00006 0.00005 0.00006 0.00011 2.61170 R37 2.04008 0.00001 0.00003 0.00001 0.00004 2.04012 R38 2.03554 -0.00002 0.00004 -0.00008 -0.00004 2.03550 R39 2.03385 0.00001 0.00003 -0.00001 0.00003 2.03388 R40 2.64334 0.00004 0.00001 0.00006 0.00006 2.64340 R41 2.64280 0.00008 0.00018 0.00002 0.00020 2.64300 R42 2.03530 -0.00001 0.00005 -0.00007 -0.00002 2.03528 R43 2.61004 0.00001 -0.00007 0.00005 -0.00002 2.61002 R44 2.04237 -0.00003 0.00001 -0.00007 -0.00006 2.04232 R45 2.61175 -0.00004 -0.00010 -0.00000 -0.00010 2.61165 R46 2.04040 -0.00003 -0.00005 -0.00004 -0.00009 2.04031 R47 2.64341 0.00004 0.00011 0.00001 0.00011 2.64352 R48 2.04141 -0.00001 0.00002 -0.00003 -0.00000 2.04141 R49 2.64112 0.00005 0.00001 0.00006 0.00007 2.64120 R50 2.04164 -0.00000 0.00004 -0.00003 0.00001 2.04165 R51 2.69667 -0.00007 -0.00005 -0.00009 -0.00015 2.69652 A1 1.56007 -0.00003 0.00008 -0.00017 -0.00010 1.55997 A2 1.86528 -0.00002 0.00042 -0.00061 -0.00018 1.86510 A3 2.09316 0.00003 0.00008 -0.00018 -0.00010 2.09306 A4 1.91253 -0.00003 -0.00004 0.00006 0.00003 1.91255 A5 2.26826 0.00000 0.00001 0.00019 0.00020 2.26846 A6 1.95396 -0.00002 0.00020 -0.00016 0.00003 1.95399 A7 1.79011 0.00002 0.00047 -0.00048 -0.00000 1.79011 A8 1.79161 -0.00008 0.00073 -0.00079 -0.00006 1.79154 A9 1.87180 -0.00004 0.00066 -0.00073 -0.00007 1.87174 A10 1.89705 0.00006 0.00046 -0.00036 0.00010 1.89715 A11 1.92996 -0.00004 -0.00011 -0.00021 -0.00032 1.92963 A12 1.92172 -0.00003 -0.00068 0.00050 -0.00017 1.92155 A13 1.91213 0.00005 -0.00021 0.00009 -0.00012 1.91201 A14 1.93029 0.00001 -0.00010 0.00066 0.00056 1.93084 A15 1.93802 0.00004 0.00033 -0.00019 0.00014 1.93815 A16 1.94775 -0.00001 -0.00008 -0.00006 -0.00014 1.94761 A17 1.85470 -0.00002 -0.00013 -0.00007 -0.00020 1.85450 A18 1.92336 -0.00004 0.00020 -0.00037 -0.00017 1.92319 A19 1.91355 0.00001 -0.00011 0.00029 0.00018 1.91374 A20 1.88429 0.00002 -0.00025 0.00045 0.00021 1.88450 A21 1.92865 0.00005 0.00019 -0.00007 0.00012 1.92877 A22 1.90228 -0.00002 0.00007 -0.00029 -0.00022 1.90205 A23 1.88060 -0.00000 0.00003 0.00029 0.00032 1.88092 A24 1.89047 0.00002 0.00013 -0.00000 0.00013 1.89060 A25 1.95375 -0.00004 -0.00033 0.00024 -0.00009 1.95366 A26 1.90756 -0.00001 -0.00009 -0.00018 -0.00027 1.90729 A27 2.13823 0.00017 0.00014 0.00041 0.00055 2.13878 A28 2.11104 -0.00013 -0.00015 -0.00028 -0.00042 2.11061 A29 2.03392 -0.00004 0.00000 -0.00013 -0.00013 2.03379 A30 1.91583 0.00002 -0.00010 0.00019 0.00009 1.91592 A31 1.93001 -0.00000 0.00012 -0.00011 0.00001 1.93002 A32 1.92207 -0.00001 -0.00002 -0.00005 -0.00007 1.92200 A33 1.90193 -0.00001 0.00007 -0.00001 0.00005 1.90198 A34 1.89825 -0.00001 -0.00002 -0.00004 -0.00006 1.89818 A35 1.89525 0.00000 -0.00005 0.00003 -0.00002 1.89523 A36 1.98673 0.00000 -0.00020 0.00015 -0.00005 1.98668 A37 2.11771 0.00001 0.00013 0.00003 0.00016 2.11786 A38 2.17873 -0.00001 0.00008 -0.00018 -0.00011 2.17863 A39 2.07520 0.00008 0.00002 0.00019 0.00021 2.07541 A40 2.04832 -0.00010 0.00000 -0.00027 -0.00027 2.04805 A41 2.15964 0.00002 -0.00002 0.00007 0.00005 2.15969 A42 2.12914 0.00002 0.00002 0.00007 0.00009 2.12923 A43 2.05930 -0.00002 -0.00018 -0.00002 -0.00020 2.05910 A44 2.09473 0.00000 0.00016 -0.00005 0.00011 2.09484 A45 2.00015 -0.00000 -0.00003 -0.00001 -0.00004 2.00011 A46 2.07431 0.00007 0.00004 0.00019 0.00023 2.07454 A47 2.20871 -0.00007 -0.00001 -0.00017 -0.00018 2.20853 A48 2.04414 0.00001 0.00007 0.00000 0.00008 2.04422 A49 2.11376 -0.00001 -0.00000 -0.00000 -0.00001 2.11375 A50 2.12528 -0.00001 -0.00007 -0.00000 -0.00007 2.12521 A51 2.06709 0.00000 0.00001 0.00000 0.00001 2.06710 A52 2.12258 -0.00000 0.00006 -0.00003 0.00002 2.12260 A53 2.09351 0.00000 -0.00006 0.00003 -0.00003 2.09348 A54 1.92623 0.00006 -0.00042 0.00044 0.00002 1.92625 A55 2.14190 -0.00011 -0.00001 -0.00039 -0.00039 2.14150 A56 2.21503 0.00005 0.00043 -0.00005 0.00038 2.21541 A57 1.92385 0.00005 -0.00004 0.00020 0.00015 1.92401 A58 2.10836 -0.00004 0.00009 -0.00021 -0.00012 2.10824 A59 2.25097 -0.00001 -0.00004 0.00001 -0.00003 2.25093 A60 2.06726 0.00001 0.00005 0.00002 0.00006 2.06733 A61 2.08350 -0.00000 0.00004 -0.00000 0.00003 2.08353 A62 2.13243 -0.00001 -0.00008 -0.00002 -0.00010 2.13233 A63 2.12480 -0.00005 -0.00006 -0.00013 -0.00019 2.12461 A64 2.08326 0.00005 0.00001 0.00014 0.00016 2.08341 A65 2.07513 0.00001 0.00005 -0.00001 0.00004 2.07516 A66 2.00407 0.00003 -0.00075 0.00077 0.00003 2.00410 A67 2.12304 -0.00001 0.00032 -0.00035 -0.00003 2.12300 A68 2.15606 -0.00002 0.00043 -0.00042 0.00001 2.15607 A69 2.10839 -0.00001 -0.00004 0.00002 -0.00002 2.10837 A70 2.09901 0.00001 0.00004 0.00003 0.00007 2.09908 A71 2.07576 -0.00001 0.00000 -0.00005 -0.00005 2.07571 A72 2.10837 0.00001 -0.00003 0.00005 0.00002 2.10839 A73 2.07284 0.00002 0.00002 0.00008 0.00009 2.07294 A74 2.10197 -0.00003 0.00002 -0.00013 -0.00011 2.10185 A75 2.09069 -0.00003 -0.00000 -0.00008 -0.00008 2.09060 A76 2.10041 -0.00000 -0.00002 -0.00002 -0.00004 2.10037 A77 2.09209 0.00003 0.00002 0.00010 0.00012 2.09221 A78 2.09057 -0.00004 -0.00002 -0.00009 -0.00011 2.09046 A79 2.10095 0.00000 0.00000 -0.00001 -0.00000 2.10095 A80 2.09167 0.00003 0.00002 0.00010 0.00011 2.09178 A81 2.09322 0.00005 0.00005 0.00011 0.00016 2.09338 A82 2.09427 -0.00003 -0.00008 -0.00005 -0.00013 2.09414 A83 2.09569 -0.00002 0.00004 -0.00006 -0.00003 2.09567 A84 3.14219 -0.00006 0.00269 -0.00289 -0.00020 3.14199 A85 3.14162 0.00002 0.00023 0.00004 0.00028 3.14189 D1 0.00560 -0.00000 0.00034 -0.00031 0.00003 0.00563 D2 -3.12973 -0.00000 0.00009 -0.00024 -0.00015 -3.12988 D3 -0.00518 0.00000 -0.00008 0.00012 0.00004 -0.00515 D4 3.13448 0.00001 0.00002 0.00043 0.00045 3.13493 D5 -2.88423 0.00001 -0.00072 -0.00019 -0.00091 -2.88514 D6 -0.80704 -0.00002 -0.00091 -0.00019 -0.00110 -0.80814 D7 1.31498 -0.00000 -0.00080 0.00026 -0.00054 1.31444 D8 3.02532 -0.00000 0.00042 0.00010 0.00052 3.02583 D9 0.01526 -0.00002 -0.00000 -0.00042 -0.00042 0.01484 D10 -1.00997 -0.00005 -0.00105 -0.00041 -0.00146 -1.01143 D11 1.06552 -0.00001 -0.00073 -0.00064 -0.00137 1.06415 D12 3.13366 -0.00003 -0.00079 -0.00084 -0.00163 3.13203 D13 1.96969 -0.00003 -0.00054 0.00021 -0.00033 1.96936 D14 -2.23801 0.00001 -0.00022 -0.00002 -0.00024 -2.23825 D15 -0.16986 -0.00001 -0.00027 -0.00023 -0.00050 -0.17036 D16 -0.02167 0.00002 -0.00007 0.00048 0.00041 -0.02127 D17 3.12711 -0.00001 -0.00016 -0.00031 -0.00047 3.12664 D18 -3.01442 -0.00000 -0.00055 -0.00007 -0.00062 -3.01504 D19 0.13437 -0.00004 -0.00064 -0.00086 -0.00150 0.13287 D20 -0.00431 -0.00000 -0.00050 0.00041 -0.00009 -0.00441 D21 3.13077 0.00000 -0.00024 0.00033 0.00010 3.13086 D22 0.00017 0.00000 0.00044 -0.00032 0.00012 0.00029 D23 -3.13761 0.00001 0.00043 -0.00020 0.00023 -3.13739 D24 -0.00437 0.00002 0.00008 0.00022 0.00031 -0.00406 D25 3.13202 0.00001 -0.00004 0.00019 0.00015 3.13217 D26 0.01754 -0.00001 0.00012 -0.00032 -0.00020 0.01733 D27 -3.13162 0.00002 0.00021 0.00051 0.00072 -3.13090 D28 -0.00805 -0.00000 -0.00013 0.00005 -0.00008 -0.00813 D29 3.13885 0.00000 -0.00000 0.00009 0.00008 3.13894 D30 -0.92362 0.00005 0.00263 0.00039 0.00302 -0.92061 D31 1.22977 0.00002 0.00307 -0.00028 0.00279 1.23256 D32 -3.00347 0.00003 0.00266 0.00019 0.00285 -3.00063 D33 -2.98485 0.00003 0.00206 0.00096 0.00303 -2.98183 D34 -0.83146 0.00000 0.00250 0.00030 0.00280 -0.82866 D35 1.21848 0.00001 0.00209 0.00077 0.00285 1.22133 D36 1.17175 0.00001 0.00276 -0.00024 0.00252 1.17427 D37 -2.95804 -0.00002 0.00320 -0.00091 0.00230 -2.95574 D38 -0.90810 -0.00001 0.00279 -0.00044 0.00235 -0.90575 D39 1.28640 0.00003 0.00104 -0.00002 0.00102 1.28743 D40 -0.79624 0.00002 0.00076 0.00039 0.00115 -0.79509 D41 -2.90059 0.00004 0.00099 0.00046 0.00145 -2.89914 D42 -2.95118 -0.00000 0.00172 -0.00082 0.00091 -2.95028 D43 1.24936 -0.00002 0.00144 -0.00041 0.00103 1.25039 D44 -0.85499 0.00000 0.00167 -0.00034 0.00134 -0.85365 D45 -0.83542 0.00004 0.00094 0.00006 0.00101 -0.83441 D46 -2.91806 0.00002 0.00067 0.00047 0.00113 -2.91693 D47 1.26078 0.00005 0.00089 0.00054 0.00144 1.26221 D48 -3.04104 0.00001 0.00239 -0.00068 0.00171 -3.03933 D49 0.09984 0.00000 0.00242 -0.00029 0.00213 0.10197 D50 1.18268 0.00006 0.00178 0.00028 0.00206 1.18474 D51 -1.95963 0.00005 0.00181 0.00067 0.00248 -1.95714 D52 -0.93876 0.00006 0.00283 -0.00084 0.00199 -0.93676 D53 2.20213 0.00005 0.00286 -0.00044 0.00242 2.20454 D54 1.12696 -0.00001 0.00028 -0.00044 -0.00016 1.12680 D55 -0.97204 -0.00001 0.00018 -0.00048 -0.00029 -0.97233 D56 -3.06676 -0.00001 0.00018 -0.00041 -0.00023 -3.06700 D57 -1.04036 0.00001 0.00001 0.00004 0.00004 -1.04031 D58 -3.13936 0.00000 -0.00009 0.00000 -0.00009 -3.13945 D59 1.04910 0.00001 -0.00010 0.00007 -0.00002 1.04908 D60 -3.11202 0.00000 0.00026 -0.00047 -0.00022 -3.11224 D61 1.07216 -0.00001 0.00016 -0.00050 -0.00035 1.07181 D62 -1.02257 -0.00000 0.00015 -0.00044 -0.00028 -1.02285 D63 1.84479 0.00000 -0.00141 0.00120 -0.00021 1.84458 D64 -1.28983 -0.00000 -0.00169 0.00128 -0.00041 -1.29025 D65 -2.27671 0.00001 -0.00090 0.00064 -0.00026 -2.27697 D66 0.87186 0.00001 -0.00118 0.00072 -0.00046 0.87140 D67 -0.18722 0.00002 -0.00106 0.00105 -0.00001 -0.18723 D68 2.96135 0.00002 -0.00134 0.00113 -0.00022 2.96113 D69 0.00443 0.00004 0.00038 0.00051 0.00088 0.00531 D70 3.13811 0.00000 0.00017 0.00027 0.00044 3.13856 D71 -3.13648 0.00005 0.00035 0.00013 0.00048 -3.13600 D72 -0.00280 0.00001 0.00015 -0.00011 0.00004 -0.00276 D73 -3.13988 -0.00001 -0.00030 -0.00025 -0.00055 -3.14044 D74 0.00868 -0.00001 -0.00053 -0.00032 -0.00085 0.00783 D75 0.00104 -0.00002 -0.00027 0.00011 -0.00016 0.00088 D76 -3.13358 -0.00002 -0.00050 0.00005 -0.00045 -3.13403 D77 3.13620 -0.00004 -0.00012 -0.00016 -0.00028 3.13593 D78 -0.00240 -0.00003 -0.00009 -0.00018 -0.00027 -0.00267 D79 0.00241 0.00000 0.00008 0.00007 0.00015 0.00256 D80 -3.13620 0.00001 0.00011 0.00006 0.00016 -3.13603 D81 0.00095 0.00001 0.00016 -0.00009 0.00007 0.00102 D82 -3.14098 0.00001 -0.00003 0.00012 0.00009 -3.14089 D83 3.13543 0.00001 0.00040 -0.00003 0.00037 3.13581 D84 -0.00650 0.00001 0.00020 0.00018 0.00039 -0.00611 D85 0.00403 -0.00000 -0.00018 0.00008 -0.00010 0.00394 D86 -3.13543 -0.00001 -0.00029 -0.00026 -0.00055 -3.13598 D87 3.14147 -0.00001 -0.00016 -0.00005 -0.00021 3.14126 D88 0.00201 -0.00002 -0.00027 -0.00040 -0.00067 0.00134 D89 -3.03681 -0.00004 -0.00110 -0.00215 -0.00326 -3.04007 D90 0.10457 -0.00003 -0.00080 -0.00231 -0.00311 0.10146 D91 0.10909 -0.00003 -0.00113 -0.00201 -0.00314 0.10596 D92 -3.03271 -0.00003 -0.00082 -0.00217 -0.00299 -3.03570 D93 -3.14126 -0.00000 0.00008 -0.00017 -0.00009 -3.14134 D94 -0.00022 -0.00001 -0.00020 -0.00005 -0.00024 -0.00046 D95 -0.00267 -0.00001 0.00005 -0.00015 -0.00010 -0.00277 D96 3.13837 -0.00002 -0.00022 -0.00003 -0.00025 3.13812 D97 3.13964 -0.00000 -0.00020 0.00018 -0.00002 3.13962 D98 -0.00139 0.00001 0.00008 0.00006 0.00014 -0.00125 D99 -0.00162 -0.00000 -0.00000 -0.00003 -0.00003 -0.00165 D100 3.14053 0.00001 0.00027 -0.00015 0.00012 3.14066 D101 -3.13813 0.00000 0.00021 -0.00016 0.00006 -3.13807 D102 0.01145 -0.00001 0.00005 -0.00034 -0.00029 0.01117 D103 0.00367 -0.00000 -0.00009 0.00000 -0.00009 0.00358 D104 -3.12993 -0.00001 -0.00025 -0.00019 -0.00043 -3.13036 D105 3.13918 -0.00000 -0.00020 0.00015 -0.00005 3.13913 D106 -0.00066 0.00000 -0.00011 0.00015 0.00004 -0.00062 D107 -0.00262 0.00000 0.00009 -0.00000 0.00009 -0.00253 D108 3.14073 0.00000 0.00018 -0.00000 0.00018 3.14091 D109 -0.00236 0.00000 0.00004 -0.00000 0.00004 -0.00232 D110 -3.13986 -0.00000 -0.00007 -0.00004 -0.00011 -3.13997 D111 3.13134 0.00001 0.00020 0.00018 0.00038 3.13172 D112 -0.00616 0.00000 0.00009 0.00015 0.00023 -0.00593 D113 0.00028 -0.00000 -0.00005 0.00001 -0.00004 0.00024 D114 -3.14031 -0.00000 0.00002 -0.00007 -0.00005 -3.14036 D115 3.14009 -0.00000 -0.00014 0.00001 -0.00013 3.13996 D116 -0.00050 -0.00000 -0.00007 -0.00008 -0.00014 -0.00064 D117 -0.00004 -0.00000 0.00001 0.00001 0.00002 -0.00003 D118 -3.13971 -0.00000 -0.00011 0.00004 -0.00007 -3.13978 D119 3.13748 0.00000 0.00012 0.00004 0.00016 3.13764 D120 -0.00219 0.00000 0.00001 0.00007 0.00008 -0.00211 D121 0.00108 0.00000 -0.00000 -0.00001 -0.00002 0.00106 D122 3.14075 0.00000 0.00011 -0.00004 0.00007 3.14081 D123 -3.14152 0.00000 -0.00007 0.00007 -0.00000 -3.14152 D124 -0.00185 0.00000 0.00004 0.00004 0.00008 -0.00177 Item Value Threshold Converged? Maximum Force 0.000171 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.011936 0.000006 NO RMS Displacement 0.003419 0.000004 NO Predicted change in Energy=-1.718261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743608 -1.561763 2.605782 2 9 0 -3.557108 -0.947813 1.733977 3 9 0 -6.924058 -0.957265 -1.507278 4 8 0 -0.781911 0.313604 -1.213620 5 7 0 -2.184135 1.986943 0.807067 6 7 0 1.563982 -1.045142 0.239063 7 7 0 -1.975334 2.725977 -0.303412 8 7 0 -3.798118 3.457742 0.797496 9 7 0 8.657264 0.774482 -1.747786 10 6 0 -1.502751 -0.185431 -0.114567 11 6 0 -0.863467 -1.546512 0.275793 12 6 0 -1.377166 0.814261 1.054717 13 6 0 -2.968106 -0.397185 -0.486061 14 6 0 -0.772065 -2.475466 -0.931550 15 6 0 0.491924 -1.363248 0.891824 16 6 0 -3.929394 -0.770349 0.446026 17 6 0 -3.406878 -0.221526 -1.795463 18 6 0 2.656414 -0.933708 1.067394 19 6 0 -5.260747 -0.965059 0.138308 20 6 0 -4.734105 -0.406798 -2.157545 21 6 0 -3.279800 2.426506 1.439270 22 6 0 2.396497 -1.176870 2.388806 23 6 0 -5.637856 -0.775597 -1.179132 24 6 0 3.952874 -0.572861 0.484543 25 6 0 -2.968303 3.595222 -0.260887 26 6 0 5.124741 -0.559624 1.248265 27 6 0 4.025043 -0.232267 -0.870046 28 6 0 6.335050 -0.212665 0.680481 29 6 0 5.230800 0.115354 -1.449101 30 6 0 6.394504 0.127625 -0.675085 31 6 0 7.643003 0.484621 -1.266653 32 1 0 -1.518473 -1.986732 1.028442 33 1 0 -0.333935 1.113622 1.138470 34 1 0 -1.702349 0.380963 1.995421 35 1 0 -0.096294 -2.052695 -1.670483 36 1 0 -1.752447 -2.611237 -1.385085 37 1 0 -0.392811 -3.449194 -0.626959 38 1 0 -1.020955 1.250881 -1.305350 39 1 0 -2.678188 0.061468 -2.540152 40 1 0 -5.972445 -1.249920 0.897458 41 1 0 -5.067594 -0.269503 -3.175112 42 1 0 -3.648486 1.976505 2.345803 43 1 0 3.070654 -1.149967 3.227361 44 1 0 -3.089259 4.352246 -1.017369 45 1 0 5.096194 -0.829018 2.294511 46 1 0 3.119390 -0.243788 -1.457740 47 1 0 7.235761 -0.206370 1.276849 48 1 0 5.278432 0.378364 -2.495910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430929 0.000000 3 F 8.722143 4.673561 0.000000 4 O 4.520182 4.240427 6.279118 0.000000 5 N 4.939672 3.370016 6.040813 2.974806 0.000000 6 N 2.557590 5.335710 8.666271 3.075661 4.854332 7 N 5.851561 4.488842 6.285335 2.841176 1.350161 8 N 7.006611 4.510432 5.880117 4.798718 2.183640 9 N 9.329391 12.817170 15.679107 9.465503 11.204162 10 C 3.786914 2.866831 5.650305 1.405904 2.456196 11 C 2.830508 3.120968 6.344865 2.384332 3.809425 12 C 3.542453 2.884172 6.361614 2.397987 1.444891 13 C 4.969160 2.361923 4.123850 2.411227 2.823270 14 C 3.955355 4.146712 6.362659 2.803315 4.992977 15 C 1.743676 4.156497 7.804954 2.977815 4.288619 16 C 5.208439 1.352371 3.580272 3.719682 3.283129 17 C 6.196267 3.606523 3.604847 2.741416 3.625685 18 C 2.533756 6.249191 9.920431 4.310556 5.659407 19 C 6.518954 2.334276 2.339790 4.850017 4.315912 20 C 7.350412 4.101459 2.349842 4.126719 4.584895 21 C 5.784017 3.398496 5.780369 4.212082 1.339172 22 C 1.710924 5.993887 10.104477 5.030036 5.787382 23 C 7.461013 3.584045 1.339776 4.976721 4.848175 24 C 3.972023 7.622434 11.064482 5.107618 6.657288 25 C 6.970694 4.996533 6.158460 4.056726 2.083749 26 C 4.694833 8.704086 12.366273 6.458478 7.752375 27 C 4.961527 8.048723 10.991565 4.850033 6.803784 28 C 6.065564 9.975223 13.459000 7.383475 8.799477 29 C 6.276120 9.406893 12.202232 6.020585 7.973355 30 C 6.749130 10.295375 13.388564 7.198996 8.902072 31 C 8.172214 11.683241 14.640225 8.426816 10.155290 32 H 2.790271 2.394403 6.058880 3.295590 4.035121 33 H 3.236014 3.872078 7.397181 2.524488 2.072621 34 H 3.182677 2.296547 6.428530 3.339116 2.055109 35 H 4.385532 4.978790 6.917006 2.505627 5.178418 36 H 4.822728 3.968920 5.431033 3.086428 5.112253 37 H 3.912092 4.673725 7.045698 3.828083 5.900581 38 H 5.130458 4.528116 6.305815 0.971620 2.521325 39 H 6.389381 4.478764 4.486877 2.327901 3.892995 40 H 6.936929 2.573885 2.602685 5.817465 4.983647 41 H 8.298117 5.180814 2.588658 4.749163 5.409587 42 H 5.646008 2.989032 5.846589 4.863331 2.124180 43 H 2.443580 6.796933 11.061113 6.058598 6.581097 44 H 7.924241 5.989943 6.567847 4.655427 3.121294 45 H 4.424794 8.672251 12.607795 6.940078 7.946402 46 H 4.888108 7.433594 10.068880 3.948471 6.183274 47 H 6.763963 10.827960 14.450456 8.411651 9.683272 48 H 7.096195 9.885214 12.315116 6.194854 8.317877 6 7 8 9 10 6 N 0.000000 7 N 5.200229 0.000000 8 N 7.024238 2.251671 0.000000 9 N 7.587704 10.906268 12.992878 0.000000 10 C 3.204529 2.955554 4.401509 10.335122 0.000000 11 C 2.478958 4.452628 5.824681 10.006308 1.553578 12 C 3.573936 2.420119 3.593767 10.418511 1.543497 13 C 4.635242 3.282240 4.146915 11.752190 1.526470 14 C 2.978804 5.375633 6.881101 10.007030 2.538823 15 C 1.294834 4.923182 6.454092 8.843653 2.525629 16 C 5.504137 4.074839 4.244705 12.869471 2.558318 17 C 5.433883 3.600460 4.518132 12.105281 2.540160 18 C 1.375485 6.060157 7.811444 6.844950 4.388121 19 C 6.825943 4.961130 4.704783 14.152540 3.846336 20 C 6.768834 4.567593 4.954091 13.449612 3.829414 21 C 6.079068 2.197330 1.320596 12.465152 3.520587 22 C 2.309076 6.449276 7.898426 7.753475 4.738561 23 C 7.345093 5.142177 5.021241 14.390155 4.310532 24 C 2.447471 6.829850 8.741943 5.378653 5.502079 25 C 6.505731 1.320372 1.351913 12.054926 4.057412 26 C 3.732723 7.975835 9.795909 4.820257 6.776502 27 C 2.819168 6.713926 8.809012 4.820938 5.579377 28 C 4.863225 8.869393 10.778064 3.501945 7.878069 29 C 4.200262 7.749601 9.886359 3.502045 6.871111 30 C 5.054206 8.771760 10.823480 2.586347 7.923309 31 C 6.446848 9.922898 11.999975 1.159411 9.242353 32 H 3.318319 4.918555 5.906980 10.903090 2.133401 33 H 3.011857 2.715309 4.196632 9.449187 2.150296 34 H 3.973347 3.295185 3.910733 11.022161 2.193785 35 H 2.723609 5.313698 7.082326 9.199113 2.808144 36 H 4.011136 5.450280 6.766161 10.952476 2.749745 37 H 3.218463 6.382931 7.831408 10.049853 3.485206 38 H 3.786665 2.022530 4.123691 9.700033 1.926937 39 H 5.190821 3.549171 4.891709 11.385460 2.706672 40 H 7.567902 5.764265 5.186499 15.004129 4.704837 41 H 7.499067 5.175098 5.593348 13.838312 4.699161 42 H 6.382673 3.221721 2.147954 13.024354 3.915554 43 H 3.348279 7.276764 8.620629 7.724364 5.745855 44 H 7.236233 2.096500 2.143912 12.301004 4.891071 45 H 4.092444 8.330288 9.986297 5.620729 7.054355 46 H 2.437335 6.009008 8.163291 5.638178 4.813699 47 H 5.826630 9.794904 11.636235 3.482981 8.848620 48 H 4.827379 7.933187 10.134735 3.483260 7.209238 11 12 13 14 15 11 C 0.000000 12 C 2.538476 0.000000 13 C 2.516123 2.524418 0.000000 14 C 1.526101 3.890207 3.056192 0.000000 15 C 1.500055 2.874296 3.847551 2.481811 0.000000 16 C 3.167226 3.065186 1.390005 3.843679 4.483115 17 C 3.537602 3.649125 1.392089 3.573351 4.870903 18 C 3.659471 4.396058 5.859719 4.257612 2.213673 19 C 4.437686 4.368981 2.443056 4.855326 5.815459 20 C 4.711891 4.804025 2.431605 4.634675 6.125751 21 C 4.793456 2.523338 3.431805 5.994903 5.374741 22 C 3.902413 4.470450 6.136100 4.769790 2.429628 23 C 5.050337 5.066677 2.784081 5.160114 6.496798 24 C 4.918202 5.537014 6.990915 5.286801 3.573340 25 C 5.581738 3.463564 3.998753 6.490494 6.155351 26 C 6.146405 6.648294 8.278191 6.572242 4.715491 27 C 5.190156 5.829561 7.005624 5.296033 4.106852 28 C 7.332228 7.789281 9.377823 7.630858 5.959079 29 C 6.548065 7.100900 8.271166 6.558551 5.488455 30 C 7.508998 7.991404 9.379212 7.628996 6.286363 31 C 8.880578 9.319917 10.676260 8.926801 7.694905 32 H 1.090554 2.804678 2.630934 2.153498 2.109287 33 H 2.846214 1.088560 3.443907 4.166353 2.622549 34 H 2.715881 1.085549 2.892301 4.194255 3.012480 35 H 2.152386 4.157739 3.520068 1.086934 2.717859 36 H 2.163894 4.222263 2.681062 1.088704 3.432053 37 H 2.157933 4.687648 3.995842 1.088464 2.727751 38 H 3.217177 2.426405 2.679319 3.753310 3.734976 39 H 3.715959 3.896464 2.124548 3.557659 4.884453 40 H 5.155200 5.040056 3.415748 5.647228 6.465364 41 H 5.586965 5.717102 3.413964 5.324605 6.974560 42 H 4.944989 2.859477 3.757229 6.231764 5.514617 43 H 4.934199 5.325568 7.129011 5.815495 3.485696 44 H 6.435975 4.443213 4.780593 7.210715 7.009762 45 H 6.333054 6.792778 8.541135 6.895992 4.842750 46 H 4.534906 5.258414 6.166465 4.516711 3.698272 47 H 8.270163 8.676032 10.356793 8.611103 6.853171 48 H 7.007882 7.556053 8.523283 6.870232 6.117239 16 17 18 19 20 16 C 0.000000 17 C 2.366116 0.000000 18 C 6.617074 6.742898 0.000000 19 C 1.380255 2.780134 7.971551 0.000000 20 C 2.749238 1.388150 8.080695 2.420733 0.000000 21 C 3.410042 4.182310 6.831396 4.137556 4.804133 22 C 6.629974 7.218030 1.368508 7.983921 8.491631 23 C 2.357967 2.379941 8.594580 1.383385 1.382053 24 C 7.884836 7.712834 1.466538 9.228462 9.081398 25 C 4.525664 4.137008 7.342547 5.119651 4.767760 26 C 9.092049 9.064608 2.503056 10.452500 10.431670 27 C 8.080510 7.489323 2.473628 9.369080 8.854986 28 C 10.282256 10.051644 3.768549 11.632822 11.428835 29 C 9.396017 8.651181 3.749765 10.665820 10.003692 30 C 10.423346 9.871386 4.258636 11.734584 11.239628 31 C 11.765568 11.085042 5.685551 13.060714 12.441105 32 H 2.762487 3.828376 4.305817 3.980046 4.794475 33 H 4.117785 4.453489 3.624749 5.440103 5.704112 34 H 2.947181 4.199907 4.646334 4.233538 5.201850 35 H 4.562531 3.785337 4.040484 5.579091 4.945250 36 H 3.388353 2.935349 5.316654 4.163988 3.787681 37 H 4.564529 4.568134 4.300730 5.518456 5.517762 38 H 3.951166 2.846194 4.891359 4.997037 4.154710 39 H 3.342857 1.079646 6.516344 3.859730 2.143001 40 H 2.146586 3.858957 8.636323 1.078873 3.402555 41 H 3.828706 2.159563 8.837439 3.391144 1.079587 42 H 3.351607 4.694656 7.060838 4.015622 5.209496 43 H 7.541924 8.249193 2.209936 8.887558 9.511245 44 H 5.393361 4.650344 8.080861 5.858728 5.162754 45 H 9.213120 9.455113 2.733002 10.579884 10.799715 46 H 7.320311 6.535038 2.658315 8.561209 7.886296 47 H 11.210220 11.077233 4.641477 12.571181 12.454433 48 H 9.734403 8.734135 4.614504 10.946150 10.048973 21 22 23 24 25 21 C 0.000000 22 C 6.790161 0.000000 23 C 4.761294 8.800115 0.000000 24 C 7.887920 2.532460 9.736067 0.000000 25 C 2.086496 7.653418 5.203244 8.113647 0.000000 26 C 8.921310 3.020785 11.035053 1.398828 9.221586 27 C 8.109423 3.763583 9.683096 1.398615 7.995476 28 C 9.999316 4.400030 12.129531 2.417208 10.096462 29 C 9.279786 4.942939 10.908453 2.417791 8.985912 30 C 10.165998 5.203192 12.076737 2.792307 9.992895 31 C 11.419306 6.606721 13.340802 4.219243 11.103477 32 H 4.769457 4.222968 4.827996 5.677191 5.909534 33 H 3.239177 3.776897 6.088679 4.652803 3.880262 34 H 2.642329 4.402514 5.186871 5.930774 4.126140 35 H 6.314153 4.843440 5.708005 4.819731 6.491100 36 H 5.973997 5.789076 4.302138 6.340439 6.423571 37 H 6.864974 4.694522 5.912995 5.328575 7.509392 38 H 3.743984 5.587463 5.043641 5.591845 3.221646 39 H 4.668098 7.181959 3.363434 7.315882 4.215048 40 H 4.589118 8.501096 2.156190 9.956950 5.817391 41 H 5.635352 9.353778 2.136648 9.739299 5.275967 42 H 1.077141 6.818169 4.894571 8.230687 3.142886 43 H 7.504445 1.076283 9.767061 2.938437 8.435265 44 H 3.127277 8.500980 5.728551 8.723764 1.077024 45 H 9.027023 2.723647 11.282237 2.156103 9.546731 46 H 7.514836 4.023572 8.777801 2.139030 7.295920 47 H 10.841376 5.059327 13.118150 3.396971 10.997257 48 H 9.639703 5.880880 11.055807 3.397798 9.129740 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.381161 2.782203 0.000000 29 C 2.782558 1.382026 2.421174 0.000000 30 C 2.404972 2.404554 1.398890 1.397662 0.000000 31 C 3.709030 3.709563 2.447096 2.447114 1.426936 32 H 6.798327 6.116614 8.058921 7.490639 8.365867 33 H 5.710425 4.984600 6.814994 6.217582 7.037973 34 H 6.931963 6.433504 8.165858 7.746214 8.529644 35 H 6.165027 4.576033 7.090481 5.755638 6.919182 36 H 7.644564 6.269302 8.684890 7.496942 8.624284 37 H 6.504573 5.470388 7.579488 6.708720 7.672262 38 H 6.896990 5.277434 7.758628 6.355669 7.526485 39 H 8.696181 6.914393 9.575285 7.984070 9.262645 40 H 11.124168 10.203403 12.353032 11.527489 12.542406 41 H 11.114591 9.380339 12.036990 10.449122 11.738294 42 H 9.198154 8.608333 10.355517 9.833966 10.649215 43 H 2.912833 4.306016 4.245163 5.304391 5.282926 44 H 9.835109 8.464795 10.608426 9.346711 10.387798 45 H 1.080749 3.393803 2.125970 3.863236 3.379242 46 H 3.382847 1.079687 3.861791 2.141754 3.387753 47 H 2.140563 3.862453 1.080266 3.399144 2.151584 48 H 3.862938 2.141796 3.399296 1.080394 2.150323 31 32 33 34 35 31 C 0.000000 32 H 9.762565 0.000000 33 H 8.355345 3.320758 0.000000 34 H 9.898862 2.564145 1.773052 0.000000 35 H 8.154616 3.051417 4.239370 4.684119 0.000000 36 H 9.893070 2.503969 4.717529 4.514819 1.770950 37 H 8.969861 2.479166 4.892801 4.823057 1.768354 38 H 8.697863 4.021971 2.542262 3.480826 3.449919 39 H 10.408066 4.274918 4.487182 4.650350 3.448505 40 H 13.895050 4.516404 6.118596 4.700960 6.462810 41 H 12.875177 5.763246 6.551912 6.203418 5.491586 42 H 11.948777 4.688244 3.631593 2.540859 6.706943 43 H 6.616223 5.157084 4.591136 5.161684 5.901979 44 H 11.410613 6.843636 4.767404 5.174120 7.099837 45 H 4.570971 6.833524 5.881885 6.911852 6.646840 46 H 4.585866 5.543350 4.528611 5.963539 3.695677 47 H 2.666968 8.936890 7.685169 8.986162 8.115091 48 H 2.667125 8.013280 6.726662 8.300805 5.956430 36 37 38 39 40 36 H 0.000000 37 H 1.767918 0.000000 38 H 3.931589 4.790145 0.000000 39 H 3.055246 4.605214 2.384503 0.000000 40 H 4.987140 6.188130 5.968552 4.938524 0.000000 41 H 4.436003 6.201380 4.709869 2.494390 4.285533 42 H 6.209819 6.991061 4.556464 5.336796 4.231821 43 H 6.831711 5.669023 6.561312 8.232919 9.338955 44 H 7.100168 8.263518 3.738887 4.571501 6.585104 45 H 7.976190 6.747554 7.396249 9.198257 11.164393 46 H 5.417092 4.827047 4.404510 5.905650 9.445671 47 H 9.677663 8.505028 8.772953 10.626740 13.254796 48 H 7.720421 7.092685 6.470008 7.963051 11.863746 41 42 43 44 45 41 H 0.000000 42 H 6.126901 0.000000 43 H 10.392207 7.463164 0.000000 44 H 5.470853 4.155456 9.286367 0.000000 45 H 11.555623 9.183845 2.253004 10.237953 0.000000 46 H 8.365210 8.074699 4.772180 7.737232 4.281312 47 H 13.084208 11.152328 4.694995 11.517398 2.449709 48 H 10.388518 10.280374 6.321859 9.380622 4.943593 46 47 48 46 H 0.000000 47 H 4.942053 0.000000 48 H 2.475143 4.290310 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898860 0.0621468 0.0603641 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9863019052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.9464787493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000364 0.000252 0.000561 Rot= 1.000000 -0.000076 -0.000005 0.000026 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2494 2070. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 808 238. Error on total polarization charges = 0.00934 SCF Done: E(RPW6B95D3) = -1797.55681313 A.U. after 8 cycles NFock= 8 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 0.000044130 -0.000021500 0.000070650 2 9 0.000027885 0.000014126 0.000016963 3 9 0.000008255 -0.000000492 -0.000003693 4 8 0.000004517 -0.000000833 0.000024547 5 7 -0.000010447 -0.000051046 -0.000010317 6 7 -0.000057861 0.000043342 -0.000032352 7 7 0.000000487 -0.000023940 0.000039176 8 7 -0.000057005 0.000041117 0.000024488 9 7 0.000048039 0.000014270 -0.000000644 10 6 -0.000015248 0.000052046 -0.000016378 11 6 0.000005675 -0.000057179 -0.000009329 12 6 -0.000006433 -0.000007108 -0.000020041 13 6 0.000021631 -0.000022143 0.000109203 14 6 0.000004261 0.000018732 0.000034131 15 6 0.000013070 -0.000029740 -0.000067074 16 6 0.000023493 0.000021853 -0.000079527 17 6 -0.000049297 -0.000006308 -0.000061487 18 6 0.000067153 0.000004513 0.000015499 19 6 -0.000023437 -0.000006619 -0.000020635 20 6 0.000053928 0.000025818 -0.000010220 21 6 -0.000009712 0.000053979 -0.000023211 22 6 -0.000040521 -0.000007290 -0.000038281 23 6 -0.000029736 -0.000019340 0.000053592 24 6 -0.000040761 0.000006015 -0.000012567 25 6 0.000021844 -0.000015559 -0.000001448 26 6 -0.000025962 0.000001851 0.000022991 27 6 0.000005547 -0.000034356 0.000043369 28 6 0.000048143 0.000011428 -0.000019869 29 6 0.000002630 0.000019696 -0.000042783 30 6 0.000015612 -0.000003019 0.000041357 31 6 -0.000067173 -0.000005190 -0.000010154 32 1 -0.000006297 0.000032013 -0.000008651 33 1 -0.000005417 -0.000012814 -0.000013567 34 1 0.000012054 0.000000410 0.000025393 35 1 0.000004828 0.000000674 -0.000008850 36 1 -0.000002272 0.000003614 -0.000005340 37 1 0.000002181 -0.000001325 0.000000927 38 1 0.000017254 0.000004288 0.000004544 39 1 -0.000007388 0.000000364 0.000000011 40 1 0.000003063 -0.000002006 0.000001598 41 1 0.000003662 -0.000002545 -0.000000382 42 1 0.000017218 -0.000037233 -0.000012019 43 1 -0.000009469 -0.000020602 0.000000861 44 1 -0.000007229 -0.000000479 0.000014051 45 1 0.000006310 0.000012357 -0.000014522 46 1 0.000001104 0.000006922 -0.000006916 47 1 -0.000009702 0.000000040 -0.000004280 48 1 -0.000002608 -0.000000805 0.000011189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109203 RMS 0.000028183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072665 RMS 0.000017072 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.67D-06 DEPred=-1.72D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 4.2426D-01 3.9041D-02 Trust test= 9.71D-01 RLast= 1.30D-02 DXMaxT set to 2.52D-01 ITU= 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00174 0.00411 0.00525 0.00614 0.00707 Eigenvalues --- 0.00959 0.01086 0.01327 0.01564 0.01721 Eigenvalues --- 0.01733 0.01756 0.01770 0.01846 0.02028 Eigenvalues --- 0.02112 0.02121 0.02182 0.02186 0.02202 Eigenvalues --- 0.02222 0.02225 0.02229 0.02239 0.02255 Eigenvalues --- 0.02260 0.02284 0.02290 0.02314 0.02319 Eigenvalues --- 0.02331 0.02356 0.02438 0.02524 0.02566 Eigenvalues --- 0.02601 0.02878 0.03970 0.04865 0.05076 Eigenvalues --- 0.05495 0.05673 0.05739 0.05751 0.05951 Eigenvalues --- 0.06501 0.07820 0.07888 0.09222 0.12863 Eigenvalues --- 0.15266 0.15687 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16012 0.16058 0.16498 0.16788 Eigenvalues --- 0.17984 0.18949 0.19322 0.22001 0.22367 Eigenvalues --- 0.22434 0.22629 0.23281 0.23609 0.23983 Eigenvalues --- 0.24307 0.24480 0.24628 0.24913 0.24991 Eigenvalues --- 0.24998 0.25101 0.25423 0.25637 0.26392 Eigenvalues --- 0.27550 0.28193 0.29154 0.29789 0.30599 Eigenvalues --- 0.31223 0.32544 0.33276 0.34056 0.34932 Eigenvalues --- 0.34967 0.35009 0.35041 0.35269 0.35795 Eigenvalues --- 0.35892 0.35931 0.35937 0.36020 0.36064 Eigenvalues --- 0.36144 0.36218 0.36342 0.36432 0.36496 Eigenvalues --- 0.37034 0.40152 0.41392 0.42153 0.42890 Eigenvalues --- 0.43445 0.44700 0.45818 0.46312 0.46955 Eigenvalues --- 0.47370 0.47678 0.47881 0.48084 0.48300 Eigenvalues --- 0.48704 0.49206 0.49410 0.51571 0.52526 Eigenvalues --- 0.53262 0.53800 0.55716 0.57171 0.60969 Eigenvalues --- 0.63565 0.65701 1.28299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.41338526D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50763 0.67022 -0.93565 -0.55009 0.16605 RFO-DIIS coefs: 0.03931 0.03132 0.00981 0.04298 0.01843 Iteration 1 RMS(Cart)= 0.00252213 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29507 0.00005 0.00058 -0.00018 0.00040 3.29547 R2 3.23318 -0.00004 -0.00009 -0.00004 -0.00012 3.23306 R3 2.55561 0.00002 0.00011 -0.00000 0.00011 2.55572 R4 2.53181 -0.00001 -0.00018 0.00008 -0.00010 2.53171 R5 2.65677 -0.00001 -0.00021 0.00014 -0.00006 2.65671 R6 1.83609 -0.00000 -0.00011 0.00006 -0.00005 1.83605 R7 2.55143 -0.00004 -0.00016 0.00004 -0.00012 2.55131 R8 2.73045 0.00000 -0.00037 0.00024 -0.00013 2.73032 R9 2.53067 0.00001 0.00014 -0.00008 0.00007 2.53073 R10 2.44688 -0.00000 -0.00008 0.00002 -0.00006 2.44682 R11 2.59929 0.00004 0.00025 -0.00010 0.00015 2.59944 R12 2.49514 0.00002 -0.00001 0.00002 0.00002 2.49516 R13 2.49556 0.00002 -0.00005 0.00006 0.00001 2.49558 R14 2.55475 0.00002 0.00021 -0.00010 0.00011 2.55486 R15 2.19097 0.00004 0.00009 -0.00003 0.00005 2.19102 R16 2.93584 0.00002 0.00046 -0.00023 0.00022 2.93606 R17 2.91679 -0.00003 -0.00013 0.00004 -0.00009 2.91669 R18 2.88461 -0.00003 0.00034 -0.00034 0.00000 2.88461 R19 2.88391 -0.00004 0.00008 -0.00015 -0.00007 2.88384 R20 2.83469 -0.00002 0.00005 -0.00008 -0.00003 2.83466 R21 2.06085 -0.00001 -0.00007 0.00006 -0.00001 2.06084 R22 2.05708 -0.00001 -0.00004 0.00000 -0.00003 2.05705 R23 2.05139 0.00002 -0.00021 0.00015 -0.00005 2.05134 R24 2.62673 -0.00007 -0.00008 -0.00009 -0.00017 2.62656 R25 2.63067 0.00005 0.00039 -0.00018 0.00021 2.63087 R26 2.05401 0.00001 0.00008 -0.00004 0.00003 2.05404 R27 2.05735 0.00000 -0.00014 0.00010 -0.00004 2.05731 R28 2.05690 0.00000 -0.00006 0.00005 -0.00000 2.05690 R29 2.60830 0.00001 -0.00010 0.00009 -0.00001 2.60829 R30 2.62322 -0.00003 -0.00017 0.00004 -0.00013 2.62309 R31 2.04024 -0.00000 -0.00004 0.00003 -0.00001 2.04023 R32 2.58611 -0.00001 -0.00011 0.00005 -0.00005 2.58605 R33 2.77135 -0.00002 0.00009 -0.00012 -0.00003 2.77132 R34 2.61422 -0.00002 0.00013 -0.00013 -0.00000 2.61422 R35 2.03877 -0.00000 0.00006 -0.00005 0.00002 2.03879 R36 2.61170 0.00004 0.00016 -0.00003 0.00013 2.61184 R37 2.04012 -0.00000 0.00007 -0.00005 0.00002 2.04014 R38 2.03550 -0.00001 -0.00006 0.00003 -0.00003 2.03547 R39 2.03388 -0.00000 0.00006 -0.00006 0.00000 2.03388 R40 2.64340 0.00001 0.00012 -0.00006 0.00005 2.64345 R41 2.64300 -0.00003 0.00039 -0.00034 0.00005 2.64305 R42 2.03528 -0.00001 -0.00003 0.00002 -0.00001 2.03527 R43 2.61002 0.00003 -0.00007 0.00011 0.00004 2.61006 R44 2.04232 -0.00002 -0.00008 0.00002 -0.00006 2.04226 R45 2.61165 0.00002 -0.00019 0.00017 -0.00002 2.61163 R46 2.04031 0.00000 -0.00015 0.00011 -0.00004 2.04028 R47 2.64352 -0.00002 0.00024 -0.00022 0.00002 2.64354 R48 2.04141 -0.00001 0.00000 -0.00003 -0.00002 2.04138 R49 2.64120 0.00001 0.00014 -0.00008 0.00006 2.64126 R50 2.04165 -0.00001 0.00004 -0.00006 -0.00002 2.04163 R51 2.69652 -0.00001 -0.00026 0.00016 -0.00009 2.69642 A1 1.55997 -0.00002 -0.00008 -0.00003 -0.00012 1.55985 A2 1.86510 0.00002 -0.00050 0.00053 0.00003 1.86513 A3 2.09306 0.00000 -0.00021 0.00009 -0.00011 2.09295 A4 1.91255 -0.00002 0.00018 -0.00022 -0.00004 1.91252 A5 2.26846 0.00002 0.00016 0.00007 0.00024 2.26870 A6 1.95399 -0.00002 0.00003 -0.00004 -0.00002 1.95397 A7 1.79011 0.00001 -0.00016 0.00021 0.00005 1.79016 A8 1.79154 -0.00005 -0.00013 0.00003 -0.00011 1.79143 A9 1.87174 -0.00002 0.00007 0.00005 0.00012 1.87186 A10 1.89715 -0.00000 -0.00001 0.00012 0.00012 1.89727 A11 1.92963 0.00003 -0.00004 0.00007 0.00003 1.92967 A12 1.92155 0.00003 -0.00023 0.00010 -0.00013 1.92141 A13 1.91201 -0.00002 -0.00022 -0.00016 -0.00038 1.91163 A14 1.93084 -0.00003 0.00041 -0.00017 0.00024 1.93108 A15 1.93815 0.00000 0.00017 -0.00003 0.00014 1.93830 A16 1.94761 0.00002 -0.00007 0.00007 -0.00000 1.94761 A17 1.85450 -0.00002 -0.00037 0.00006 -0.00031 1.85419 A18 1.92319 -0.00003 -0.00021 0.00004 -0.00017 1.92302 A19 1.91374 0.00001 0.00013 -0.00000 0.00012 1.91386 A20 1.88450 0.00001 0.00035 -0.00014 0.00022 1.88472 A21 1.92877 -0.00002 -0.00022 0.00022 -0.00001 1.92876 A22 1.90205 0.00002 -0.00020 0.00013 -0.00007 1.90199 A23 1.88092 -0.00001 0.00036 -0.00012 0.00024 1.88116 A24 1.89060 -0.00001 0.00035 -0.00043 -0.00008 1.89052 A25 1.95366 0.00001 -0.00008 0.00018 0.00009 1.95375 A26 1.90729 -0.00000 -0.00022 0.00003 -0.00019 1.90710 A27 2.13878 -0.00005 0.00037 -0.00024 0.00013 2.13891 A28 2.11061 0.00005 -0.00021 0.00016 -0.00005 2.11057 A29 2.03379 -0.00001 -0.00016 0.00008 -0.00008 2.03371 A30 1.91592 0.00001 0.00023 -0.00017 0.00006 1.91598 A31 1.93002 -0.00000 -0.00001 0.00003 0.00002 1.93004 A32 1.92200 -0.00001 -0.00015 0.00007 -0.00008 1.92192 A33 1.90198 -0.00000 0.00004 -0.00001 0.00003 1.90201 A34 1.89818 -0.00000 -0.00006 0.00002 -0.00004 1.89815 A35 1.89523 0.00000 -0.00006 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-2.95028 0.00002 0.00149 0.00002 0.00151 -2.94877 D43 1.25039 0.00001 0.00164 -0.00000 0.00164 1.25203 D44 -0.85365 0.00001 0.00173 0.00013 0.00187 -0.85179 D45 -0.83441 0.00000 0.00133 -0.00023 0.00110 -0.83331 D46 -2.91693 -0.00001 0.00148 -0.00025 0.00123 -2.91570 D47 1.26221 -0.00001 0.00157 -0.00011 0.00146 1.26367 D48 -3.03933 0.00001 0.00239 -0.00032 0.00207 -3.03726 D49 0.10197 0.00001 0.00282 -0.00012 0.00270 0.10467 D50 1.18474 0.00002 0.00245 -0.00032 0.00213 1.18687 D51 -1.95714 0.00002 0.00289 -0.00013 0.00276 -1.95438 D52 -0.93676 0.00001 0.00262 -0.00022 0.00240 -0.93437 D53 2.20454 0.00001 0.00306 -0.00003 0.00303 2.20757 D54 1.12680 0.00001 0.00040 -0.00022 0.00017 1.12698 D55 -0.97233 0.00001 0.00020 -0.00012 0.00008 -0.97225 D56 -3.06700 0.00001 0.00037 -0.00025 0.00012 -3.06688 D57 -1.04031 -0.00000 0.00051 -0.00031 0.00020 -1.04011 D58 -3.13945 -0.00000 0.00032 -0.00022 0.00010 -3.13934 D59 1.04908 -0.00000 0.00049 -0.00035 0.00014 1.04922 D60 -3.11224 -0.00000 0.00013 -0.00017 -0.00004 -3.11228 D61 1.07181 -0.00000 -0.00007 -0.00007 -0.00013 1.07168 D62 -1.02285 -0.00000 0.00010 -0.00020 -0.00010 -1.02295 D63 1.84458 0.00001 0.00082 0.00043 0.00125 1.84583 D64 -1.29025 0.00002 0.00022 0.00108 0.00130 -1.28895 D65 -2.27697 0.00001 0.00084 0.00046 0.00131 -2.27566 D66 0.87140 0.00002 0.00024 0.00111 0.00136 0.87275 D67 -0.18723 0.00002 0.00109 0.00040 0.00149 -0.18574 D68 2.96113 0.00002 0.00049 0.00105 0.00154 2.96267 D69 0.00531 0.00001 0.00098 -0.00023 0.00075 0.00606 D70 3.13856 0.00000 0.00042 0.00017 0.00059 3.13915 D71 -3.13600 0.00001 0.00056 -0.00042 0.00015 -3.13586 D72 -0.00276 0.00000 -0.00000 -0.00001 -0.00001 -0.00277 D73 -3.14044 -0.00000 -0.00062 0.00001 -0.00061 -3.14105 D74 0.00783 -0.00000 -0.00099 0.00024 -0.00075 0.00708 D75 0.00088 -0.00000 -0.00022 0.00020 -0.00002 0.00086 D76 -3.13403 0.00000 -0.00058 0.00042 -0.00016 -3.13419 D77 3.13593 -0.00001 -0.00029 0.00024 -0.00005 3.13588 D78 -0.00267 -0.00001 -0.00031 0.00023 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0.00016 -0.00015 3.13797 D97 3.13962 0.00000 -0.00010 0.00020 0.00010 3.13972 D98 -0.00125 0.00000 0.00012 0.00002 0.00014 -0.00111 D99 -0.00165 -0.00000 -0.00007 -0.00001 -0.00008 -0.00173 D100 3.14066 -0.00000 0.00015 -0.00019 -0.00003 3.14063 D101 -3.13807 -0.00000 0.00011 -0.00021 -0.00010 -3.13817 D102 0.01117 -0.00001 -0.00025 -0.00016 -0.00041 0.01076 D103 0.00358 -0.00000 -0.00007 0.00001 -0.00006 0.00352 D104 -3.13036 -0.00000 -0.00043 0.00006 -0.00038 -3.13074 D105 3.13913 0.00000 -0.00008 0.00016 0.00008 3.13920 D106 -0.00062 0.00000 0.00001 0.00012 0.00013 -0.00049 D107 -0.00253 0.00000 0.00010 -0.00005 0.00005 -0.00248 D108 3.14091 -0.00000 0.00019 -0.00010 0.00010 3.14100 D109 -0.00232 0.00000 0.00002 0.00001 0.00003 -0.00229 D110 -3.13997 -0.00000 -0.00012 0.00003 -0.00008 -3.14005 D111 3.13172 0.00000 0.00037 -0.00003 0.00034 3.13206 D112 -0.00593 0.00000 0.00024 -0.00001 0.00023 -0.00570 D113 0.00024 0.00000 -0.00006 0.00006 0.00000 0.00024 D114 -3.14036 -0.00000 -0.00005 -0.00002 -0.00007 -3.14043 D115 3.13996 0.00000 -0.00016 0.00011 -0.00005 3.13991 D116 -0.00064 -0.00000 -0.00015 0.00002 -0.00013 -0.00077 D117 -0.00003 0.00000 0.00002 -0.00000 0.00002 -0.00001 D118 -3.13978 0.00000 -0.00006 0.00004 -0.00002 -3.13980 D119 3.13764 0.00000 0.00016 -0.00002 0.00013 3.13777 D120 -0.00211 0.00000 0.00007 0.00002 0.00009 -0.00203 D121 0.00106 -0.00000 -0.00000 -0.00004 -0.00004 0.00103 D122 3.14081 -0.00000 0.00008 -0.00007 0.00001 3.14082 D123 -3.14152 0.00000 -0.00001 0.00005 0.00004 -3.14148 D124 -0.00177 0.00000 0.00008 0.00001 0.00009 -0.00169 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.012642 0.000006 NO RMS Displacement 0.002522 0.000004 NO Predicted change in Energy=-6.012544D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743908 -1.564675 2.605097 2 9 0 -3.558101 -0.941123 1.734704 3 9 0 -6.923476 -0.957730 -1.508172 4 8 0 -0.781487 0.313912 -1.213965 5 7 0 -2.184014 1.986706 0.808147 6 7 0 1.563466 -1.045271 0.238524 7 7 0 -1.975554 2.726985 -0.301491 8 7 0 -3.798277 3.457353 0.800586 9 7 0 8.656956 0.776122 -1.746951 10 6 0 -1.502429 -0.184887 -0.114915 11 6 0 -0.863899 -1.546490 0.275330 12 6 0 -1.376231 0.814411 1.054577 13 6 0 -2.967847 -0.396311 -0.486348 14 6 0 -0.772925 -2.475487 -0.931964 15 6 0 0.491641 -1.364097 0.891251 16 6 0 -3.929708 -0.766838 0.446064 17 6 0 -3.405992 -0.223690 -1.796480 18 6 0 2.656212 -0.934766 1.066700 19 6 0 -5.260994 -0.961837 0.138261 20 6 0 -4.733045 -0.409402 -2.158714 21 6 0 -3.279667 2.425427 1.441030 22 6 0 2.396619 -1.179451 2.387865 23 6 0 -5.637449 -0.775589 -1.179822 24 6 0 3.952564 -0.573206 0.484092 25 6 0 -2.968614 3.596085 -0.257827 26 6 0 5.123799 -0.556689 1.248769 27 6 0 4.025394 -0.235311 -0.871165 28 6 0 6.334119 -0.209231 0.681262 29 6 0 5.231108 0.112799 -1.449986 30 6 0 6.394154 0.128284 -0.674983 31 6 0 7.642626 0.485787 -1.266179 32 1 0 -1.519353 -1.986128 1.027923 33 1 0 -0.333094 1.114330 1.137275 34 1 0 -1.699911 0.380581 1.995523 35 1 0 -0.096728 -2.053231 -1.670829 36 1 0 -1.753305 -2.610670 -1.385625 37 1 0 -0.394341 -3.449429 -0.627233 38 1 0 -1.020342 1.251200 -1.305808 39 1 0 -2.676832 0.057378 -2.541433 40 1 0 -5.973132 -1.244524 0.897822 41 1 0 -5.065977 -0.274594 -3.176806 42 1 0 -3.648098 1.973725 2.346798 43 1 0 3.071089 -1.154010 3.226217 44 1 0 -3.089793 4.353947 -1.013424 45 1 0 5.094783 -0.823597 2.295604 46 1 0 3.120290 -0.249249 -1.459615 47 1 0 7.234280 -0.200332 1.278403 48 1 0 5.279209 0.373629 -2.497307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433248 0.000000 3 F 8.722164 4.673572 0.000000 4 O 4.521189 4.240206 6.279146 0.000000 5 N 4.941059 3.364343 6.041320 2.975611 0.000000 6 N 2.557758 5.336652 8.665264 3.075045 4.853963 7 N 5.853381 4.483922 6.286107 2.842767 1.350098 8 N 7.007743 4.502982 5.881343 4.800069 2.183737 9 N 9.329307 12.817116 15.678429 9.464772 11.203600 10 C 3.787916 2.866839 5.650328 1.405870 2.456098 11 C 2.830758 3.123294 6.343973 2.384510 3.809209 12 C 3.543889 2.881844 6.362397 2.398021 1.444825 13 C 4.969832 2.361841 4.123872 2.411227 2.822921 14 C 3.954891 4.150012 6.361202 2.803631 4.993028 15 C 1.743886 4.158213 7.804251 2.978003 4.288813 16 C 5.209669 1.352427 3.580241 3.719545 3.280330 17 C 6.196273 3.606537 3.604807 2.741600 3.628108 18 C 2.533842 6.250117 9.919724 4.310267 5.659473 19 C 6.519780 2.334288 2.339788 4.849952 4.313985 20 C 7.350209 4.101454 2.349863 4.126809 4.587064 21 C 5.784905 3.390786 5.781081 4.212885 1.339206 22 C 1.710860 5.995174 10.104081 5.030276 5.788114 23 C 7.461233 3.584069 1.339722 4.976801 4.848558 24 C 3.972046 7.622958 11.063690 5.107016 6.657007 25 C 6.972274 4.990383 6.159670 4.058373 2.083746 26 C 4.694583 8.703983 12.365210 6.457198 7.750299 27 C 4.961830 8.049728 10.991153 4.850284 6.805453 28 C 6.065379 9.975040 13.457998 7.382236 8.797546 29 C 6.276351 9.407614 12.201776 6.020585 7.974630 30 C 6.749097 10.295514 13.387789 7.198248 8.901593 31 C 8.172117 11.683221 14.639455 8.426028 10.154725 32 H 2.790600 2.397513 6.057552 3.295557 4.034041 33 H 3.239059 3.870720 7.397632 2.523896 2.072503 34 H 3.182429 2.295168 6.430598 3.338976 2.055202 35 H 4.385077 4.981520 6.916001 2.506190 5.179110 36 H 4.822452 3.972547 5.429355 3.086597 5.112144 37 H 3.910994 4.677577 7.043737 3.828430 5.900408 38 H 5.131949 4.526721 6.306133 0.971594 2.522678 39 H 6.388998 4.478725 4.486876 2.328157 3.896775 40 H 6.938005 2.573868 2.602732 5.817349 4.980593 41 H 8.297558 5.180818 2.588690 4.749310 5.412859 42 H 5.645946 2.979781 5.846565 4.863278 2.123949 43 H 2.443400 6.798242 11.060936 6.059072 6.582345 44 H 7.925972 5.984086 6.569309 4.657293 3.121279 45 H 4.424375 8.671841 12.606556 6.938411 7.942998 46 H 4.888704 7.435272 10.068841 3.949855 6.186912 47 H 6.763614 10.827394 14.449246 8.410045 9.680317 48 H 7.096514 9.886179 12.314887 6.195367 8.320321 6 7 8 9 10 6 N 0.000000 7 N 5.200595 0.000000 8 N 7.024089 2.251740 0.000000 9 N 7.587963 10.906213 12.992758 0.000000 10 C 3.203887 2.955952 4.401701 10.334418 0.000000 11 C 2.478846 4.453211 5.824509 10.006539 1.553697 12 C 3.572979 2.419928 3.593878 10.417047 1.543448 13 C 4.634586 3.282346 4.146871 11.751586 1.526471 14 C 2.978973 5.376758 6.881357 10.007987 2.539015 15 C 1.294802 4.924088 6.454301 8.843812 2.525712 16 C 5.504140 4.072390 4.241079 12.869116 2.558329 17 C 5.432472 3.603835 4.522026 12.104412 2.540221 18 C 1.375566 6.060827 7.811655 6.844903 4.387805 19 C 6.825706 4.959325 4.701856 14.152167 3.846369 20 C 6.767358 4.570553 4.958128 13.448686 3.829413 21 C 6.078462 2.197277 1.320603 12.464605 3.520408 22 C 2.309073 6.450487 7.899123 7.753243 4.738739 23 C 7.344223 5.142855 5.022187 14.389560 4.310608 24 C 2.447639 6.830153 8.741917 5.378619 5.501505 25 C 6.506020 1.320383 1.351971 12.055022 4.057816 26 C 3.732999 7.974123 9.793715 4.820157 6.775307 27 C 2.819315 6.716480 8.811376 4.820929 5.579542 28 C 4.863549 8.867797 10.776063 3.501815 7.876927 29 C 4.200451 7.751708 9.888423 3.502088 6.871067 30 C 5.054431 8.771816 10.823385 2.586326 7.922612 31 C 6.447050 9.922852 11.999833 1.159439 9.241605 32 H 3.318454 4.918221 5.905646 10.903541 2.133268 33 H 3.011406 2.714476 4.196500 9.447441 2.150183 34 H 3.971111 3.295127 3.911207 11.019403 2.193786 35 H 2.723575 5.315594 7.083495 9.199892 2.808483 36 H 4.011147 5.451174 6.766264 10.953285 2.749921 37 H 3.219087 6.383920 7.831289 10.051618 3.485336 38 H 3.786133 2.024604 4.125643 9.698990 1.926909 39 H 5.188846 3.554705 4.897607 11.384311 2.706641 40 H 7.568004 5.761238 5.181418 15.003909 4.704853 41 H 7.497195 5.179539 5.599477 13.837173 4.699159 42 H 6.381187 3.221528 2.148133 13.023340 3.914528 43 H 3.348293 7.278424 8.621864 7.723970 5.746254 44 H 7.236832 2.096517 2.143937 12.301422 4.891631 45 H 4.092788 8.327136 9.982391 5.620536 7.052784 46 H 2.437423 6.013888 8.167863 5.638139 4.814759 47 H 5.826955 9.792155 11.632897 3.482848 8.847127 48 H 4.827504 7.936717 10.138354 3.483419 7.209602 11 12 13 14 15 11 C 0.000000 12 C 2.538417 0.000000 13 C 2.515882 2.524587 0.000000 14 C 1.526064 3.890212 3.056015 0.000000 15 C 1.500038 2.874286 3.847395 2.481617 0.000000 16 C 3.167995 3.064455 1.389913 3.844961 4.483664 17 C 3.536161 3.650495 1.392198 3.570858 4.869905 18 C 3.659461 4.395493 5.859346 4.257635 2.213702 19 C 4.437910 4.368761 2.443047 4.855850 5.815635 20 C 4.710396 4.805326 2.431646 4.632082 6.124629 21 C 4.792798 2.523448 3.431359 5.994482 5.374525 22 C 3.902372 4.470743 6.136116 4.769380 2.429587 23 C 5.049607 5.067408 2.784157 5.158942 6.496263 24 C 4.918250 5.535972 6.990360 5.287166 3.573412 25 C 5.582129 3.463496 3.998931 6.491495 6.156067 26 C 6.146530 6.645903 8.277143 6.573335 4.715572 27 C 5.190263 5.829919 7.005671 5.295843 4.107028 28 C 7.332428 7.786957 9.376827 7.632069 5.959224 29 C 6.548211 7.100847 8.271074 6.558657 5.488639 30 C 7.509148 7.990058 9.378585 7.629723 6.286489 31 C 8.880731 9.318460 10.675598 8.927617 7.695009 32 H 1.090549 2.804320 2.630337 2.153552 2.109431 33 H 2.846869 1.088543 3.443851 4.166771 2.623608 34 H 2.715065 1.085520 2.893252 4.193639 3.011016 35 H 2.152411 4.157925 3.520185 1.086951 2.717598 36 H 2.163861 4.222315 2.680895 1.088682 3.431893 37 H 2.157843 4.687529 3.995537 1.088462 2.727520 38 H 3.217381 2.426697 2.679288 3.753554 3.735363 39 H 3.713929 3.898198 2.124593 3.553964 4.882943 40 H 5.155864 5.039373 3.415718 5.648499 6.465882 41 H 5.585017 5.718808 3.414019 5.321047 6.973035 42 H 4.943142 2.859235 3.755866 6.229959 5.513358 43 H 4.934157 5.326289 7.129235 5.814913 3.485650 44 H 6.436664 4.443112 4.780966 7.212190 7.010741 45 H 6.333243 6.789494 8.539780 6.897530 4.842857 46 H 4.535045 5.260346 6.167195 4.515714 3.698548 47 H 8.270357 8.672987 10.355489 8.612629 6.853278 48 H 7.008007 7.556789 8.523538 6.869941 6.117420 16 17 18 19 20 16 C 0.000000 17 C 2.366072 0.000000 18 C 6.617230 6.741940 0.000000 19 C 1.380249 2.780129 7.971504 0.000000 20 C 2.749178 1.388082 8.079630 2.420745 0.000000 21 C 3.406328 4.185123 6.831228 4.134782 4.806945 22 C 6.630480 7.217516 1.368480 7.984179 8.490964 23 C 2.357957 2.379970 8.594010 1.383384 1.382124 24 C 7.884742 7.711778 1.466522 9.228233 9.080257 25 C 4.522639 4.141188 7.343137 5.117279 4.771846 26 C 9.091452 9.063210 2.503014 10.451856 10.430246 27 C 8.080920 7.488782 2.473705 9.369300 8.854284 28 C 10.281653 10.050332 3.768549 11.632192 11.427495 29 C 9.396240 8.650595 3.749826 10.665907 10.002967 30 C 10.423057 9.870385 4.258608 11.734232 11.238555 31 C 11.765193 11.084067 5.685475 13.060302 12.440065 32 H 2.763157 3.826598 4.306067 3.980018 4.792550 33 H 4.117305 4.454202 3.624876 5.439917 5.704811 34 H 2.947777 4.201802 4.644207 4.234716 5.204004 35 H 4.563746 3.783416 4.040262 5.579748 4.943242 36 H 3.389916 2.932210 5.316615 4.164704 3.784455 37 H 4.565861 4.565368 4.301025 5.518914 5.514668 38 H 3.950436 2.847347 4.891246 4.996598 4.155624 39 H 3.342778 1.079642 6.514932 3.859721 2.142981 40 H 2.146590 3.858960 8.636553 1.078882 3.402595 41 H 3.828655 2.159500 8.836027 3.391166 1.079596 42 H 3.347055 4.696169 7.059907 4.012056 5.211146 43 H 7.542567 8.248974 2.209911 8.887969 9.510859 44 H 5.390548 4.654881 8.081706 5.856454 5.167346 45 H 9.212245 9.453477 2.732982 10.579005 10.798088 46 H 7.321338 6.535021 2.658491 8.561945 7.886017 47 H 11.209297 11.075687 4.641435 12.570270 12.452885 48 H 9.734899 8.733881 4.614559 10.946487 10.048534 21 22 23 24 25 21 C 0.000000 22 C 6.790572 0.000000 23 C 4.761776 8.799873 0.000000 24 C 7.887502 2.532361 9.735395 0.000000 25 C 2.086458 7.654487 5.204257 8.113947 0.000000 26 C 8.918981 3.020412 11.034058 1.398856 9.219682 27 C 8.111084 3.763720 9.682857 1.398642 7.998246 28 C 9.997177 4.399741 12.128596 2.417262 10.094710 29 C 9.281137 4.943009 10.908151 2.417837 8.988324 30 C 10.165490 5.203028 12.076064 2.792294 9.993052 31 C 11.418742 6.606485 13.340125 4.219179 11.103565 32 H 4.767723 4.223152 4.826827 5.677497 5.908859 33 H 3.239373 3.778458 6.089081 4.652020 3.879612 34 H 2.642818 4.401045 5.188810 5.928288 4.126337 35 H 6.314519 4.842858 5.707280 4.819847 6.493003 36 H 5.973444 5.788738 4.300750 6.340666 6.424384 37 H 6.864165 4.693941 5.911427 5.329473 7.510168 38 H 3.745460 5.588104 5.043949 5.591243 3.223742 39 H 4.672373 7.181061 3.363490 7.314392 4.221663 40 H 4.584580 8.501600 2.156198 9.956971 5.813273 41 H 5.639630 9.352790 2.136708 9.737834 5.282190 42 H 1.077123 6.817830 4.894210 8.229617 3.142901 43 H 7.505422 1.076285 9.767037 2.938296 8.436823 44 H 3.127232 8.502234 5.729780 8.724344 1.077017 45 H 9.023185 2.723092 11.281032 2.156139 9.543164 46 H 7.518450 4.023939 8.778002 2.139071 7.301072 47 H 10.838087 5.058907 13.116981 3.397002 10.994173 48 H 9.642341 5.881011 11.055763 3.397826 9.133788 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.381182 2.782251 0.000000 29 C 2.782626 1.382013 2.421271 0.000000 30 C 2.404956 2.404519 1.398900 1.397693 0.000000 31 C 3.708936 3.709499 2.446992 2.447105 1.426886 32 H 6.798790 6.116872 8.059439 7.490945 8.366255 33 H 5.708101 4.985156 6.812598 6.217501 7.036507 34 H 6.928141 6.432444 8.162156 7.744821 8.526965 35 H 6.165842 4.575609 7.091436 5.755545 6.919702 36 H 7.645485 6.269000 8.685928 7.496896 8.624846 37 H 6.506704 5.470294 7.581768 6.709103 7.673719 38 H 6.895274 5.278076 7.756894 6.355893 7.525532 39 H 8.694398 6.913415 9.573614 7.983098 9.261288 40 H 11.123766 10.203840 12.352617 11.527772 12.542251 41 H 11.112913 9.379262 12.035412 10.448059 11.736951 42 H 9.195371 8.609158 10.352969 9.834577 10.648175 43 H 2.912167 4.306187 4.244617 5.304467 5.282651 44 H 9.833359 8.468023 10.606821 9.349615 10.388263 45 H 1.080715 3.393832 2.125911 3.863272 3.379176 46 H 3.382886 1.079667 3.861820 2.141664 3.387678 47 H 2.140560 3.862488 1.080253 3.399243 2.151632 48 H 3.862995 2.141774 3.399391 1.080383 2.150386 31 32 33 34 35 31 C 0.000000 32 H 9.762947 0.000000 33 H 8.353668 3.321446 0.000000 34 H 9.896099 2.563233 1.772897 0.000000 35 H 8.155242 3.051496 4.239665 4.683564 0.000000 36 H 9.893727 2.503997 4.717801 4.514708 1.770967 37 H 8.971455 2.479203 4.893377 4.822068 1.768342 38 H 8.696807 4.021890 2.541593 3.481174 3.450445 39 H 10.406778 4.272701 4.488111 4.652182 3.445223 40 H 13.894810 4.516973 6.118133 4.701737 6.464062 41 H 12.873899 5.760871 6.552906 6.205855 5.488620 42 H 11.947720 4.685234 3.631908 2.541050 6.705962 43 H 6.615853 5.157235 4.593202 5.160622 5.901248 44 H 11.411019 6.843240 4.766551 5.174279 7.102292 45 H 4.570809 6.834126 5.878702 6.907095 6.648036 46 H 4.585763 5.543545 4.530899 5.963975 3.694343 47 H 2.666909 8.937444 7.682018 8.981731 8.116335 48 H 2.667207 8.013498 6.727315 8.300222 5.955957 36 37 38 39 40 36 H 0.000000 37 H 1.767897 0.000000 38 H 3.931621 4.790434 0.000000 39 H 3.050783 4.601264 2.386617 0.000000 40 H 4.988729 6.189532 5.967809 4.938523 0.000000 41 H 4.431634 6.197103 4.711246 2.494377 4.285591 42 H 6.207890 6.988734 4.557266 5.339526 4.226398 43 H 6.831231 5.668089 6.562324 8.232366 9.339569 44 H 7.101453 8.264822 3.741010 4.578848 6.580987 45 H 7.977555 6.750440 7.393896 9.196252 11.163767 46 H 5.416061 4.825624 4.406795 5.905165 9.446608 47 H 9.679021 8.507875 8.770626 10.624863 13.254090 48 H 7.719983 7.092399 6.471024 7.962447 11.864253 41 42 43 44 45 41 H 0.000000 42 H 6.129887 0.000000 43 H 10.391531 7.463483 0.000000 44 H 5.478040 4.155509 9.288089 0.000000 45 H 11.553775 9.179629 2.251789 10.234447 0.000000 46 H 8.364470 8.077220 4.772635 7.742973 4.281375 47 H 13.082459 11.148728 4.694214 11.514356 2.449613 48 H 10.387723 10.282144 6.322041 9.385363 4.943618 46 47 48 46 H 0.000000 47 H 4.942069 0.000000 48 H 2.475018 4.290422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898304 0.0621462 0.0603722 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9922192627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.9523964590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000048 0.000252 0.000138 Rot= 1.000000 -0.000119 0.000000 0.000013 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1450 414. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3646 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681376 A.U. after 8 cycles NFock= 8 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 -0.000000221 -0.000002086 -0.000028600 2 9 0.000026671 -0.000025175 -0.000004283 3 9 -0.000023557 -0.000002405 -0.000010260 4 8 -0.000003736 0.000023381 0.000007883 5 7 -0.000042993 0.000029190 0.000005245 6 7 0.000006920 0.000042288 0.000004128 7 7 0.000021071 -0.000000734 -0.000015210 8 7 -0.000015888 -0.000003861 0.000004853 9 7 -0.000008174 -0.000003784 0.000023458 10 6 -0.000027845 -0.000027675 0.000013137 11 6 0.000006506 0.000012884 -0.000030697 12 6 0.000011716 -0.000021413 -0.000016028 13 6 0.000018991 0.000005532 -0.000014695 14 6 0.000003935 0.000006264 0.000026124 15 6 0.000001768 -0.000027711 0.000011735 16 6 0.000021416 0.000011436 -0.000019221 17 6 0.000012956 -0.000000749 0.000019840 18 6 0.000023609 0.000021482 -0.000011522 19 6 -0.000051164 -0.000008268 -0.000034557 20 6 -0.000008931 0.000001577 -0.000004111 21 6 0.000018675 -0.000004550 -0.000005579 22 6 -0.000013362 -0.000026236 0.000001669 23 6 0.000042014 -0.000002751 0.000044353 24 6 -0.000020819 -0.000003976 -0.000028690 25 6 0.000016171 -0.000027778 0.000022265 26 6 -0.000014493 0.000016954 -0.000015924 27 6 -0.000003178 -0.000031055 0.000063273 28 6 -0.000008180 0.000003171 -0.000032919 29 6 0.000026279 0.000008889 0.000001641 30 6 0.000001707 -0.000007711 0.000038680 31 6 0.000019804 0.000024914 -0.000052670 32 1 -0.000011035 0.000013965 0.000016448 33 1 0.000010290 -0.000011197 -0.000019908 34 1 -0.000011387 0.000009539 0.000033498 35 1 -0.000003305 0.000005186 0.000000093 36 1 -0.000010807 -0.000001720 -0.000014609 37 1 0.000002900 -0.000006241 -0.000002979 38 1 0.000004909 0.000001011 0.000010372 39 1 -0.000001894 -0.000001487 -0.000005106 40 1 0.000008122 -0.000000848 -0.000002400 41 1 0.000002229 0.000001127 0.000006472 42 1 -0.000006122 0.000007198 0.000009209 43 1 -0.000007010 -0.000011131 -0.000003838 44 1 -0.000006901 0.000001944 0.000009830 45 1 0.000003831 0.000004270 0.000004404 46 1 -0.000014123 0.000003377 -0.000005900 47 1 -0.000000457 0.000001842 -0.000005808 48 1 0.000003091 0.000003121 0.000006902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063273 RMS 0.000018119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050913 RMS 0.000013539 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.32D-07 DEPred=-6.01D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.19D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00164 0.00395 0.00456 0.00596 0.00723 Eigenvalues --- 0.00927 0.01098 0.01326 0.01574 0.01734 Eigenvalues --- 0.01737 0.01763 0.01769 0.01845 0.02030 Eigenvalues --- 0.02111 0.02120 0.02181 0.02187 0.02208 Eigenvalues --- 0.02223 0.02225 0.02229 0.02241 0.02255 Eigenvalues --- 0.02260 0.02284 0.02289 0.02314 0.02319 Eigenvalues --- 0.02331 0.02413 0.02440 0.02523 0.02568 Eigenvalues --- 0.02648 0.02925 0.03996 0.04903 0.05120 Eigenvalues --- 0.05539 0.05674 0.05749 0.05960 0.06037 Eigenvalues --- 0.06557 0.07818 0.08023 0.09240 0.12981 Eigenvalues --- 0.15217 0.15717 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16006 0.16039 0.16075 0.16530 0.16792 Eigenvalues --- 0.17964 0.18994 0.19872 0.21996 0.22364 Eigenvalues --- 0.22437 0.22652 0.23287 0.23598 0.24162 Eigenvalues --- 0.24335 0.24514 0.24684 0.24943 0.24993 Eigenvalues --- 0.25011 0.25164 0.25485 0.25930 0.26382 Eigenvalues --- 0.27819 0.28438 0.29502 0.30082 0.30600 Eigenvalues --- 0.31490 0.32508 0.33156 0.34167 0.34932 Eigenvalues --- 0.34971 0.35047 0.35111 0.35276 0.35812 Eigenvalues --- 0.35923 0.35930 0.35937 0.36028 0.36082 Eigenvalues --- 0.36148 0.36233 0.36343 0.36458 0.36511 Eigenvalues --- 0.37389 0.40367 0.41545 0.42161 0.42887 Eigenvalues --- 0.43459 0.44858 0.45885 0.46204 0.46978 Eigenvalues --- 0.47377 0.47569 0.48008 0.48154 0.48367 Eigenvalues --- 0.48767 0.49339 0.49606 0.52322 0.53079 Eigenvalues --- 0.53477 0.53888 0.55783 0.57534 0.61037 Eigenvalues --- 0.64003 0.65741 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.30499113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16181 0.27061 -0.17028 -0.06474 -0.26386 RFO-DIIS coefs: 0.02202 0.02586 0.08337 -0.06726 0.00247 Iteration 1 RMS(Cart)= 0.00347019 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29547 -0.00003 0.00020 -0.00014 0.00006 3.29553 R2 3.23306 -0.00001 -0.00015 0.00009 -0.00006 3.23300 R3 2.55572 0.00001 -0.00004 0.00004 -0.00000 2.55572 R4 2.53171 0.00003 0.00004 -0.00002 0.00002 2.53173 R5 2.65671 -0.00000 -0.00008 0.00006 -0.00003 2.65668 R6 1.83605 -0.00000 -0.00004 0.00004 -0.00000 1.83605 R7 2.55131 -0.00000 -0.00015 0.00012 -0.00003 2.55128 R8 2.73032 0.00002 -0.00005 0.00008 0.00003 2.73035 R9 2.53073 -0.00001 0.00002 -0.00003 -0.00001 2.53072 R10 2.44682 0.00001 0.00004 -0.00005 -0.00001 2.44682 R11 2.59944 -0.00001 0.00013 -0.00009 0.00005 2.59949 R12 2.49516 -0.00001 0.00001 -0.00002 -0.00001 2.49515 R13 2.49558 -0.00001 0.00005 -0.00004 0.00001 2.49559 R14 2.55486 0.00000 0.00011 -0.00008 0.00003 2.55488 R15 2.19102 -0.00002 0.00006 -0.00005 0.00001 2.19103 R16 2.93606 -0.00003 0.00009 -0.00006 0.00002 2.93609 R17 2.91669 -0.00001 -0.00004 -0.00001 -0.00005 2.91664 R18 2.88461 -0.00004 0.00015 -0.00018 -0.00003 2.88458 R19 2.88384 -0.00002 -0.00002 -0.00001 -0.00003 2.88381 R20 2.83466 -0.00001 0.00000 -0.00002 -0.00002 2.83465 R21 2.06084 0.00001 -0.00009 0.00007 -0.00002 2.06082 R22 2.05705 0.00001 -0.00003 0.00004 0.00000 2.05705 R23 2.05134 0.00003 -0.00009 0.00011 0.00002 2.05136 R24 2.62656 -0.00003 0.00002 -0.00005 -0.00003 2.62652 R25 2.63087 -0.00002 0.00015 -0.00014 0.00002 2.63089 R26 2.05404 -0.00000 0.00004 -0.00005 -0.00000 2.05404 R27 2.05731 0.00002 -0.00007 0.00007 -0.00000 2.05731 R28 2.05690 0.00001 -0.00003 0.00003 0.00001 2.05690 R29 2.60829 0.00003 -0.00003 0.00005 0.00002 2.60832 R30 2.62309 0.00001 -0.00005 0.00004 -0.00001 2.62308 R31 2.04023 0.00000 -0.00002 0.00002 -0.00000 2.04023 R32 2.58605 0.00001 -0.00003 0.00003 0.00000 2.58605 R33 2.77132 -0.00002 0.00003 -0.00004 -0.00001 2.77132 R34 2.61422 -0.00004 0.00003 -0.00006 -0.00003 2.61419 R35 2.03879 -0.00001 0.00003 -0.00003 -0.00000 2.03879 R36 2.61184 0.00000 0.00005 -0.00003 0.00002 2.61186 R37 2.04014 -0.00001 0.00002 -0.00003 -0.00000 2.04014 R38 2.03547 0.00000 -0.00005 0.00005 -0.00000 2.03547 R39 2.03388 -0.00001 0.00002 -0.00003 -0.00001 2.03388 R40 2.64345 -0.00001 0.00010 -0.00007 0.00003 2.64348 R41 2.64305 -0.00005 0.00014 -0.00017 -0.00003 2.64302 R42 2.03527 -0.00000 -0.00003 0.00002 -0.00000 2.03526 R43 2.61006 0.00001 -0.00001 0.00002 0.00001 2.61006 R44 2.04226 0.00000 -0.00007 0.00006 -0.00001 2.04224 R45 2.61163 0.00003 -0.00006 0.00007 0.00002 2.61164 R46 2.04028 0.00001 -0.00008 0.00007 -0.00001 2.04027 R47 2.64354 -0.00003 0.00009 -0.00011 -0.00001 2.64353 R48 2.04138 -0.00000 -0.00002 0.00001 -0.00001 2.04137 R49 2.64126 -0.00002 0.00007 -0.00008 -0.00001 2.64125 R50 2.04163 -0.00001 -0.00000 -0.00001 -0.00001 2.04162 R51 2.69642 0.00003 -0.00014 0.00014 -0.00001 2.69642 A1 1.55985 0.00000 -0.00004 0.00003 -0.00001 1.55984 A2 1.86513 -0.00001 -0.00035 0.00033 -0.00002 1.86510 A3 2.09295 -0.00004 -0.00006 0.00004 -0.00003 2.09292 A4 1.91252 0.00002 0.00010 -0.00006 0.00004 1.91255 A5 2.26870 0.00002 0.00006 -0.00000 0.00006 2.26875 A6 1.95397 0.00000 -0.00008 0.00010 0.00002 1.95399 A7 1.79016 -0.00002 -0.00016 0.00014 -0.00002 1.79014 A8 1.79143 -0.00001 -0.00027 0.00025 -0.00002 1.79142 A9 1.87186 0.00002 -0.00030 0.00022 -0.00008 1.87178 A10 1.89727 -0.00004 -0.00008 0.00000 -0.00008 1.89719 A11 1.92967 0.00001 0.00004 0.00007 0.00011 1.92978 A12 1.92141 0.00001 0.00022 -0.00008 0.00014 1.92155 A13 1.91163 -0.00003 0.00003 -0.00003 0.00001 1.91164 A14 1.93108 0.00003 0.00008 -0.00017 -0.00010 1.93099 A15 1.93830 0.00001 -0.00002 0.00004 0.00001 1.93831 A16 1.94761 0.00000 0.00001 -0.00000 0.00000 1.94761 A17 1.85419 -0.00001 -0.00007 0.00006 -0.00002 1.85418 A18 1.92302 -0.00000 -0.00016 0.00013 -0.00002 1.92299 A19 1.91386 0.00000 0.00001 -0.00001 -0.00000 1.91386 A20 1.88472 -0.00000 0.00025 -0.00023 0.00002 1.88474 A21 1.92876 -0.00002 -0.00015 0.00007 -0.00009 1.92868 A22 1.90199 0.00001 -0.00018 0.00016 -0.00002 1.90196 A23 1.88116 -0.00000 0.00012 -0.00015 -0.00003 1.88113 A24 1.89052 -0.00002 0.00034 -0.00030 0.00004 1.89056 A25 1.95375 0.00004 -0.00000 0.00010 0.00010 1.95385 A26 1.90710 0.00000 -0.00013 0.00014 0.00000 1.90710 A27 2.13891 -0.00003 0.00009 -0.00016 -0.00007 2.13884 A28 2.11057 0.00003 -0.00003 0.00010 0.00007 2.11064 A29 2.03371 0.00000 -0.00006 0.00006 -0.00000 2.03371 A30 1.91598 -0.00001 0.00028 -0.00022 0.00005 1.91603 A31 1.93004 0.00001 -0.00007 0.00008 0.00001 1.93005 A32 1.92192 0.00000 -0.00010 0.00007 -0.00003 1.92190 A33 1.90201 -0.00000 -0.00001 0.00001 -0.00000 1.90201 A34 1.89815 0.00000 -0.00008 0.00004 -0.00004 1.89811 A35 1.89523 -0.00000 -0.00002 0.00002 -0.00000 1.89523 A36 1.98669 0.00001 0.00002 -0.00003 -0.00001 1.98667 A37 2.11796 -0.00002 0.00007 -0.00007 0.00000 2.11796 A38 2.17852 0.00001 -0.00009 0.00010 0.00001 2.17853 A39 2.07534 -0.00003 0.00009 -0.00012 -0.00003 2.07531 A40 2.04801 0.00002 -0.00012 0.00013 0.00001 2.04802 A41 2.15981 0.00001 0.00003 -0.00001 0.00002 2.15983 A42 2.12924 -0.00001 0.00005 -0.00006 -0.00001 2.12923 A43 2.05902 0.00001 0.00006 -0.00001 0.00005 2.05907 A44 2.09491 -0.00000 -0.00011 0.00007 -0.00004 2.09487 A45 2.00005 -0.00001 -0.00000 -0.00004 -0.00005 2.00000 A46 2.07469 -0.00002 0.00026 -0.00022 0.00004 2.07473 A47 2.20844 0.00003 -0.00025 0.00026 0.00001 2.20845 A48 2.04421 -0.00001 0.00000 -0.00002 -0.00002 2.04420 A49 2.11375 0.00000 -0.00002 0.00001 -0.00001 2.11375 A50 2.12521 0.00001 0.00001 0.00001 0.00002 2.12524 A51 2.06714 0.00001 -0.00004 0.00005 0.00001 2.06714 A52 2.12259 -0.00000 -0.00004 0.00002 -0.00002 2.12257 A53 2.09346 -0.00000 0.00008 -0.00007 0.00001 2.09347 A54 1.92633 -0.00000 0.00010 -0.00011 -0.00001 1.92632 A55 2.14107 0.00001 -0.00018 0.00019 0.00000 2.14107 A56 2.21577 -0.00001 0.00009 -0.00008 0.00001 2.21578 A57 1.92420 0.00000 0.00011 -0.00005 0.00005 1.92425 A58 2.10806 -0.00001 -0.00016 0.00005 -0.00011 2.10795 A59 2.25093 0.00000 0.00005 -0.00000 0.00005 2.25099 A60 2.06739 0.00000 -0.00001 0.00001 0.00001 2.06740 A61 2.08354 -0.00001 -0.00002 0.00000 -0.00001 2.08352 A62 2.13226 0.00000 0.00002 -0.00002 0.00000 2.13226 A63 2.12453 0.00003 -0.00021 0.00024 0.00003 2.12456 A64 2.08351 -0.00002 0.00022 -0.00018 0.00004 2.08354 A65 2.07514 -0.00001 -0.00000 -0.00006 -0.00007 2.07508 A66 2.00412 0.00002 0.00025 -0.00023 0.00002 2.00413 A67 2.12303 -0.00000 -0.00015 0.00015 0.00000 2.12303 A68 2.15603 -0.00002 -0.00010 0.00007 -0.00002 2.15601 A69 2.10838 0.00001 0.00000 0.00003 0.00003 2.10841 A70 2.09915 0.00000 0.00009 -0.00003 0.00006 2.09921 A71 2.07563 -0.00001 -0.00009 0.00000 -0.00009 2.07554 A72 2.10844 0.00001 0.00007 -0.00002 0.00005 2.10850 A73 2.07299 -0.00001 0.00016 -0.00014 0.00003 2.07302 A74 2.10175 -0.00000 -0.00024 0.00015 -0.00008 2.10167 A75 2.09054 0.00001 -0.00010 0.00011 0.00001 2.09055 A76 2.10035 -0.00000 -0.00008 0.00006 -0.00002 2.10033 A77 2.09229 -0.00001 0.00018 -0.00017 0.00001 2.09230 A78 2.09039 0.00001 -0.00015 0.00014 -0.00001 2.09038 A79 2.10095 -0.00000 -0.00003 0.00002 -0.00001 2.10093 A80 2.09185 -0.00001 0.00018 -0.00016 0.00002 2.09187 A81 2.09347 -0.00002 0.00018 -0.00020 -0.00002 2.09345 A82 2.09404 0.00002 -0.00011 0.00011 0.00000 2.09404 A83 2.09568 0.00000 -0.00008 0.00009 0.00002 2.09569 A84 3.14192 -0.00004 0.00057 -0.00056 0.00001 3.14193 A85 3.14183 0.00000 -0.00003 0.00032 0.00029 3.14212 D1 0.00571 -0.00001 -0.00005 -0.00007 -0.00013 0.00559 D2 -3.12976 -0.00000 -0.00036 0.00028 -0.00007 -3.12983 D3 -0.00521 0.00000 -0.00002 0.00014 0.00011 -0.00509 D4 3.13545 0.00001 0.00052 0.00003 0.00055 3.13600 D5 -2.88561 -0.00000 -0.00077 0.00067 -0.00010 -2.88571 D6 -0.80863 0.00000 -0.00072 0.00070 -0.00003 -0.80865 D7 1.31434 0.00002 -0.00065 0.00053 -0.00013 1.31422 D8 3.02651 -0.00000 0.00049 -0.00023 0.00026 3.02677 D9 0.01489 -0.00000 -0.00020 -0.00003 -0.00023 0.01465 D10 -1.01274 0.00002 -0.00019 0.00051 0.00032 -1.01242 D11 1.06269 -0.00001 0.00002 0.00028 0.00030 1.06299 D12 3.13045 -0.00001 -0.00017 0.00044 0.00027 3.13073 D13 1.96880 0.00002 0.00066 0.00026 0.00092 1.96972 D14 -2.23895 -0.00001 0.00087 0.00003 0.00090 -2.23805 D15 -0.17119 -0.00000 0.00068 0.00019 0.00087 -0.17032 D16 -0.02133 0.00000 0.00024 0.00004 0.00028 -0.02105 D17 3.12602 0.00000 -0.00007 0.00020 0.00012 3.12614 D18 -3.01578 0.00001 -0.00053 0.00026 -0.00027 -3.01605 D19 0.13156 0.00001 -0.00084 0.00042 -0.00042 0.13114 D20 -0.00448 0.00000 0.00011 -0.00001 0.00010 -0.00438 D21 3.13074 0.00000 0.00043 -0.00039 0.00004 3.13079 D22 0.00031 -0.00000 -0.00013 0.00013 -0.00001 0.00031 D23 -3.13732 -0.00001 -0.00030 -0.00013 -0.00043 -3.13775 D24 -0.00408 0.00000 0.00010 0.00002 0.00012 -0.00396 D25 3.13214 0.00000 0.00016 -0.00005 0.00011 3.13226 D26 0.01738 -0.00000 -0.00017 -0.00003 -0.00020 0.01719 D27 -3.13027 -0.00000 0.00016 -0.00019 -0.00003 -3.13030 D28 -0.00815 0.00000 0.00004 0.00000 0.00005 -0.00810 D29 3.13893 0.00000 -0.00002 0.00007 0.00005 3.13898 D30 -0.92050 -0.00001 -0.00085 -0.00008 -0.00093 -0.92142 D31 1.23255 -0.00001 -0.00107 0.00012 -0.00095 1.23161 D32 -3.00056 -0.00002 -0.00080 -0.00012 -0.00092 -3.00148 D33 -2.98186 0.00001 -0.00070 -0.00016 -0.00086 -2.98272 D34 -0.82881 0.00001 -0.00091 0.00003 -0.00088 -0.82969 D35 1.22126 0.00001 -0.00065 -0.00021 -0.00086 1.22040 D36 1.17428 -0.00001 -0.00096 0.00012 -0.00084 1.17344 D37 -2.95586 -0.00001 -0.00117 0.00032 -0.00085 -2.95671 D38 -0.90578 -0.00001 -0.00091 0.00008 -0.00083 -0.90662 D39 1.28879 -0.00001 0.00010 -0.00016 -0.00006 1.28873 D40 -0.79359 -0.00000 0.00020 -0.00021 -0.00001 -0.79360 D41 -2.89741 -0.00001 0.00015 -0.00024 -0.00009 -2.89751 D42 -2.94877 -0.00000 -0.00019 0.00007 -0.00012 -2.94889 D43 1.25203 0.00001 -0.00008 0.00002 -0.00007 1.25196 D44 -0.85179 0.00000 -0.00014 -0.00002 -0.00015 -0.85194 D45 -0.83331 -0.00002 0.00005 -0.00014 -0.00009 -0.83340 D46 -2.91570 -0.00000 0.00015 -0.00019 -0.00003 -2.91573 D47 1.26367 -0.00001 0.00010 -0.00022 -0.00012 1.26355 D48 -3.03726 -0.00001 -0.00039 -0.00014 -0.00054 -3.03780 D49 0.10467 0.00000 -0.00036 -0.00015 -0.00052 0.10415 D50 1.18687 -0.00002 -0.00007 -0.00044 -0.00051 1.18636 D51 -1.95438 -0.00001 -0.00004 -0.00045 -0.00049 -1.95487 D52 -0.93437 -0.00003 -0.00042 -0.00021 -0.00063 -0.93499 D53 2.20757 -0.00002 -0.00039 -0.00022 -0.00060 2.20696 D54 1.12698 0.00000 -0.00019 0.00001 -0.00019 1.12679 D55 -0.97225 0.00001 -0.00031 0.00009 -0.00022 -0.97248 D56 -3.06688 0.00000 -0.00018 -0.00004 -0.00021 -3.06709 D57 -1.04011 -0.00000 -0.00007 -0.00011 -0.00018 -1.04029 D58 -3.13934 -0.00000 -0.00019 -0.00003 -0.00022 -3.13956 D59 1.04922 -0.00000 -0.00006 -0.00015 -0.00021 1.04901 D60 -3.11228 -0.00000 -0.00029 0.00009 -0.00020 -3.11248 D61 1.07168 -0.00000 -0.00041 0.00018 -0.00024 1.07144 D62 -1.02295 -0.00000 -0.00028 0.00005 -0.00023 -1.02317 D63 1.84583 0.00000 -0.00149 0.00016 -0.00133 1.84449 D64 -1.28895 0.00001 -0.00183 0.00056 -0.00128 -1.29022 D65 -2.27566 0.00001 -0.00163 0.00030 -0.00133 -2.27699 D66 0.87275 0.00001 -0.00197 0.00070 -0.00127 0.87148 D67 -0.18574 0.00001 -0.00156 0.00023 -0.00133 -0.18707 D68 2.96267 0.00001 -0.00190 0.00063 -0.00127 2.96140 D69 0.00606 -0.00001 0.00025 -0.00031 -0.00006 0.00600 D70 3.13915 0.00000 0.00002 -0.00001 0.00001 3.13916 D71 -3.13586 -0.00002 0.00022 -0.00030 -0.00008 -3.13594 D72 -0.00277 -0.00001 -0.00001 -0.00000 -0.00001 -0.00278 D73 -3.14105 -0.00000 -0.00005 0.00006 0.00001 -3.14104 D74 0.00708 -0.00000 -0.00013 0.00019 0.00006 0.00714 D75 0.00086 0.00001 -0.00002 0.00005 0.00003 0.00090 D76 -3.13419 0.00001 -0.00010 0.00018 0.00008 -3.13411 D77 3.13588 0.00001 -0.00016 0.00022 0.00006 3.13593 D78 -0.00274 0.00001 -0.00019 0.00023 0.00004 -0.00270 D79 0.00267 0.00000 0.00005 -0.00007 -0.00001 0.00266 D80 -3.13595 -0.00000 0.00003 -0.00006 -0.00003 -3.13598 D81 0.00098 -0.00000 -0.00001 -0.00002 -0.00003 0.00095 D82 -3.14076 -0.00000 0.00007 -0.00005 0.00002 -3.14074 D83 3.13591 -0.00000 0.00007 -0.00016 -0.00008 3.13582 D84 -0.00583 -0.00000 0.00016 -0.00019 -0.00003 -0.00586 D85 0.00397 -0.00000 0.00009 -0.00018 -0.00009 0.00388 D86 -3.13659 -0.00000 -0.00051 -0.00006 -0.00057 -3.13716 D87 3.14126 0.00000 0.00028 0.00009 0.00037 -3.14156 D88 0.00069 0.00000 -0.00032 0.00021 -0.00011 0.00058 D89 -3.04377 -0.00002 -0.00355 -0.00036 -0.00391 -3.04768 D90 0.09773 -0.00002 -0.00363 -0.00037 -0.00400 0.09373 D91 0.10230 -0.00002 -0.00375 -0.00064 -0.00439 0.09791 D92 -3.03939 -0.00003 -0.00382 -0.00066 -0.00448 -3.04387 D93 -3.14147 0.00000 -0.00006 0.00007 0.00001 -3.14146 D94 -0.00063 0.00000 -0.00008 0.00010 0.00002 -0.00062 D95 -0.00287 0.00000 -0.00003 0.00006 0.00003 -0.00285 D96 3.13797 0.00001 -0.00006 0.00009 0.00003 3.13800 D97 3.13972 0.00000 0.00004 -0.00002 0.00001 3.13974 D98 -0.00111 -0.00000 0.00006 -0.00005 0.00001 -0.00110 D99 -0.00173 -0.00000 -0.00004 0.00000 -0.00004 -0.00177 D100 3.14063 -0.00000 -0.00002 -0.00003 -0.00005 3.14058 D101 -3.13817 -0.00000 -0.00021 -0.00007 -0.00028 -3.13845 D102 0.01076 -0.00000 -0.00053 -0.00000 -0.00054 0.01022 D103 0.00352 -0.00000 -0.00013 -0.00006 -0.00019 0.00333 D104 -3.13074 -0.00000 -0.00046 0.00001 -0.00045 -3.13119 D105 3.13920 0.00000 0.00020 0.00004 0.00025 3.13945 D106 -0.00049 0.00000 0.00019 0.00002 0.00021 -0.00028 D107 -0.00248 0.00000 0.00013 0.00003 0.00016 -0.00232 D108 3.14100 0.00000 0.00012 0.00000 0.00012 3.14113 D109 -0.00229 0.00000 0.00004 0.00005 0.00009 -0.00220 D110 -3.14005 0.00000 -0.00007 0.00003 -0.00004 -3.14009 D111 3.13206 0.00000 0.00037 -0.00002 0.00035 3.13241 D112 -0.00570 0.00000 0.00025 -0.00003 0.00022 -0.00548 D113 0.00024 0.00000 -0.00004 0.00001 -0.00003 0.00021 D114 -3.14043 -0.00000 -0.00010 0.00000 -0.00010 -3.14053 D115 3.13991 0.00000 -0.00003 0.00003 0.00001 3.13991 D116 -0.00077 -0.00000 -0.00009 0.00003 -0.00006 -0.00083 D117 -0.00001 0.00000 0.00005 -0.00001 0.00004 0.00003 D118 -3.13980 -0.00000 0.00002 -0.00003 -0.00001 -3.13981 D119 3.13777 0.00000 0.00016 0.00000 0.00017 3.13794 D120 -0.00203 0.00000 0.00014 -0.00002 0.00012 -0.00191 D121 0.00103 -0.00000 -0.00005 -0.00002 -0.00007 0.00096 D122 3.14082 -0.00000 -0.00002 0.00001 -0.00002 3.14080 D123 -3.14148 0.00000 0.00001 -0.00001 -0.00000 -3.14148 D124 -0.00169 0.00000 0.00004 0.00001 0.00005 -0.00164 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.022260 0.000006 NO RMS Displacement 0.003470 0.000004 NO Predicted change in Energy=-2.398605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744253 -1.562406 2.605164 2 9 0 -3.558537 -0.944301 1.733471 3 9 0 -6.922475 -0.958769 -1.510929 4 8 0 -0.781273 0.316452 -1.212036 5 7 0 -2.186293 1.986551 0.810248 6 7 0 1.563890 -1.044473 0.238281 7 7 0 -1.977658 2.727570 -0.298842 8 7 0 -3.801002 3.456698 0.803069 9 7 0 8.658615 0.770685 -1.748793 10 6 0 -1.502690 -0.183814 -0.113983 11 6 0 -0.863529 -1.545398 0.275345 12 6 0 -1.377954 0.814563 1.056413 13 6 0 -2.967737 -0.395795 -0.486489 14 6 0 -0.772323 -2.473625 -0.932503 15 6 0 0.492022 -1.362820 0.891165 16 6 0 -3.929732 -0.768387 0.444934 17 6 0 -3.405411 -0.221651 -1.796587 18 6 0 2.656682 -0.933687 1.066401 19 6 0 -5.260741 -0.963977 0.136259 20 6 0 -4.732156 -0.407841 -2.159675 21 6 0 -3.282174 2.424651 1.443154 22 6 0 2.397011 -1.177664 2.387683 23 6 0 -5.636731 -0.776122 -1.181714 24 6 0 3.953206 -0.573134 0.483566 25 6 0 -2.971045 3.596282 -0.255018 26 6 0 5.123671 -0.551954 1.249336 27 6 0 4.027105 -0.241087 -0.873063 28 6 0 6.334228 -0.205854 0.681500 29 6 0 5.233055 0.105649 -1.452237 30 6 0 6.395315 0.125673 -0.676169 31 6 0 7.644037 0.481759 -1.267686 32 1 0 -1.518702 -1.985753 1.027748 33 1 0 -0.335074 1.115099 1.140131 34 1 0 -1.702086 0.379854 1.996812 35 1 0 -0.096560 -2.050598 -1.671320 36 1 0 -1.752738 -2.609138 -1.385986 37 1 0 -0.393080 -3.447515 -0.628415 38 1 0 -1.020716 1.253654 -1.303205 39 1 0 -2.676147 0.060964 -2.540853 40 1 0 -5.972988 -1.248320 0.895097 41 1 0 -5.064708 -0.271863 -3.177734 42 1 0 -3.650683 1.972350 2.348591 43 1 0 3.071510 -1.152368 3.226010 44 1 0 -3.092268 4.354505 -1.010243 45 1 0 5.093899 -0.813891 2.297398 46 1 0 3.122642 -0.258476 -1.462401 47 1 0 7.233741 -0.193312 1.279542 48 1 0 5.281928 0.361850 -2.500657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433498 0.000000 3 F 8.722691 4.673588 0.000000 4 O 4.519773 4.240130 6.279323 0.000000 5 N 4.940133 3.365306 6.041043 2.975390 0.000000 6 N 2.557772 5.337124 8.665188 3.074951 4.855732 7 N 5.852003 4.484653 6.285657 2.842315 1.350081 8 N 7.007017 4.504800 5.881712 4.800058 2.183728 9 N 9.329382 12.818975 15.678583 9.466040 11.208882 10 C 3.787219 2.866694 5.650318 1.405855 2.456013 11 C 2.830779 3.122581 6.343953 2.384440 3.809263 12 C 3.542933 2.882178 6.362207 2.397917 1.444840 13 C 4.969725 2.361805 4.123879 2.411294 2.822721 14 C 3.955428 4.148402 6.360326 2.804059 4.992962 15 C 1.743917 4.158325 7.804364 2.977363 4.289313 16 C 5.209913 1.352426 3.580246 3.719572 3.280658 17 C 6.196188 3.606519 3.604815 2.741779 3.627395 18 C 2.533863 6.250923 9.919854 4.309716 5.661078 19 C 6.520243 2.334303 2.339790 4.850055 4.314175 20 C 7.350358 4.101433 2.349871 4.126996 4.586390 21 C 5.784376 3.392713 5.781517 4.212962 1.339200 22 C 1.710828 5.995916 10.104451 5.029100 5.788543 23 C 7.461611 3.584058 1.339732 4.976958 4.848277 24 C 3.972054 7.624062 11.063778 5.107027 6.659742 25 C 6.971093 4.991606 6.159514 4.058111 2.083713 26 C 4.694526 8.704542 12.365040 6.456070 7.750637 27 C 4.961961 8.051738 10.991599 4.852447 6.811918 28 C 6.065355 9.975908 13.457853 7.381641 8.799005 29 C 6.276484 9.409741 12.202187 6.022813 7.981439 30 C 6.749167 10.297105 13.387919 7.199095 8.905970 31 C 8.172184 11.684958 14.639589 8.427115 10.159606 32 H 2.790776 2.396579 6.058081 3.295539 4.033879 33 H 3.237330 3.870903 7.397493 2.523811 2.072501 34 H 3.182301 2.295462 6.430290 3.338955 2.055205 35 H 4.385615 4.980139 6.914545 2.506531 5.179164 36 H 4.822851 3.970341 5.428215 3.087569 5.111925 37 H 3.911930 4.675970 7.043130 3.828675 5.900376 38 H 5.130366 4.526913 6.306245 0.971593 2.522378 39 H 6.388737 4.478729 4.486859 2.328428 3.895860 40 H 6.938610 2.573882 2.602754 5.817424 4.981029 41 H 8.297676 5.180796 2.588702 4.749515 5.411996 42 H 5.645865 2.982233 5.847391 4.863495 2.123944 43 H 2.443298 6.799153 11.061456 6.057856 6.582796 44 H 7.924639 5.985208 6.569022 4.656962 3.121247 45 H 4.424298 8.671774 12.606252 6.936241 7.940735 46 H 4.888972 7.437883 10.069615 3.953957 6.195956 47 H 6.763515 10.827894 14.448914 8.408821 9.680345 48 H 7.096666 9.888766 12.315480 6.198791 8.329230 6 7 8 9 10 6 N 0.000000 7 N 5.201863 0.000000 8 N 7.025781 2.251759 0.000000 9 N 7.588041 10.911556 12.998797 0.000000 10 C 3.204487 2.955660 4.401880 10.336139 0.000000 11 C 2.478844 4.453002 5.824792 10.006628 1.553710 12 C 3.574886 2.419908 3.593914 10.421316 1.543419 13 C 4.634837 3.281902 4.147167 11.752707 1.526453 14 C 2.978440 5.376504 6.881413 10.006721 2.539025 15 C 1.294799 4.924097 6.454888 8.843894 2.525719 16 C 5.504436 4.072532 4.242190 12.870417 2.558251 17 C 5.432465 3.602725 4.521610 12.104863 2.540263 18 C 1.375590 6.061831 7.813226 6.844954 4.388164 19 C 6.825869 4.959382 4.702961 14.153125 3.846326 20 C 6.767251 4.569548 4.957778 13.448810 3.829425 21 C 6.080369 2.197288 1.320610 12.470227 3.520700 22 C 2.309060 6.450271 7.899600 7.753333 4.738538 23 C 7.344205 5.142386 5.022552 14.389965 4.310588 24 C 2.447684 6.832420 8.744677 5.378675 5.502312 25 C 6.507349 1.320378 1.351985 12.060859 4.057718 26 C 3.733208 7.973770 9.793785 4.820164 6.775162 27 C 2.819209 6.723082 8.818293 4.820941 5.581945 28 C 4.863727 8.868680 10.777381 3.501817 7.877218 29 C 4.200405 7.758813 9.895965 3.502096 6.873498 30 C 5.054515 8.776042 10.828146 2.586327 7.924034 31 C 6.447131 9.927706 12.005299 1.159444 9.243194 32 H 3.318379 4.917916 5.905899 10.903435 2.133258 33 H 3.013827 2.714551 4.196350 9.452563 2.150187 34 H 3.973379 3.295108 3.911194 11.023902 2.193840 35 H 2.723226 5.315367 7.083488 9.198844 2.808449 36 H 4.010791 5.450957 6.766219 10.952219 2.750039 37 H 3.217997 6.383665 7.831426 10.048962 3.485343 38 H 3.786523 2.024083 4.125504 9.701611 1.926879 39 H 5.188786 3.553209 4.896746 11.384546 2.706772 40 H 7.568190 5.761585 5.182971 15.005010 4.704783 41 H 7.496959 5.178271 5.598741 13.836848 4.699180 42 H 6.383292 3.221533 2.148144 13.028867 3.914995 43 H 3.348295 7.278227 8.622386 7.724152 5.746038 44 H 7.237927 2.096512 2.143936 12.307415 4.891460 45 H 4.093176 8.324021 9.979489 5.620475 7.051719 46 H 2.437173 6.023570 8.177513 5.638101 4.818454 47 H 5.827169 9.791461 11.632504 3.482867 8.846876 48 H 4.827352 7.946459 10.148513 3.483455 7.212836 11 12 13 14 15 11 C 0.000000 12 C 2.538527 0.000000 13 C 2.515883 2.524465 0.000000 14 C 1.526048 3.890342 3.055511 0.000000 15 C 1.500030 2.874912 3.847467 2.481576 0.000000 16 C 3.167665 3.064508 1.389895 3.843748 4.483791 17 C 3.536434 3.650196 1.392208 3.570879 4.869934 18 C 3.659487 4.397132 5.859597 4.257358 2.213733 19 C 4.437665 4.368744 2.443055 4.854605 5.815776 20 C 4.710587 4.805015 2.431640 4.631813 6.124675 21 C 4.793215 2.523491 3.431809 5.994682 5.375332 22 C 3.902349 4.471198 6.136180 4.769468 2.429574 23 C 5.049580 5.067215 2.784155 5.158109 6.496357 24 C 4.918292 5.538514 6.990845 5.286563 3.573449 25 C 5.582094 3.463488 3.998783 6.491312 6.156238 26 C 6.146719 6.646482 8.276977 6.573887 4.715714 27 C 5.190219 5.835404 7.007223 5.293606 4.107018 28 C 7.332602 7.788425 9.376930 7.632225 5.959354 29 C 6.548193 7.106429 8.272672 6.556473 5.488654 30 C 7.509240 7.993755 9.379480 7.628702 6.286574 31 C 8.880822 9.322474 10.676615 8.926464 7.695091 32 H 1.090538 2.803998 2.630700 2.153529 2.109434 33 H 2.846992 1.088544 3.443777 4.167246 2.624149 34 H 2.715367 1.085534 2.893144 4.193768 3.012222 35 H 2.152435 4.158324 3.519354 1.086949 2.717683 36 H 2.163853 4.222264 2.680337 1.088680 3.431862 37 H 2.157812 4.687636 3.995246 1.088465 2.727358 38 H 3.217331 2.426565 2.679290 3.753895 3.734913 39 H 3.714425 3.897890 2.124633 3.554642 4.882951 40 H 5.155474 5.039429 3.415716 5.646982 6.466025 41 H 5.585297 5.718433 3.414007 5.321032 6.973046 42 H 4.943797 2.859281 3.756621 6.230348 5.514478 43 H 4.934109 5.326697 7.129344 5.814981 3.485620 44 H 6.436526 4.443099 4.780708 7.211903 7.010727 45 H 6.333621 6.787988 8.539016 6.899242 4.843148 46 H 4.534919 5.267941 6.169600 4.512031 3.698514 47 H 8.270570 8.673344 10.355192 8.613363 6.853419 48 H 7.007883 7.563844 8.525718 6.866803 6.117364 16 17 18 19 20 16 C 0.000000 17 C 2.366062 0.000000 18 C 6.617732 6.741858 0.000000 19 C 1.380262 2.780142 7.971930 0.000000 20 C 2.749158 1.388075 8.079542 2.420744 0.000000 21 C 3.407531 4.184976 6.833036 4.135880 4.806854 22 C 6.630947 7.217352 1.368481 7.984720 8.490943 23 C 2.357942 2.379978 8.594157 1.383368 1.382134 24 C 7.885450 7.711802 1.466517 9.228771 9.080174 25 C 4.523201 4.140256 7.344254 5.117789 4.770978 26 C 9.091645 9.062670 2.503043 10.452020 10.429739 27 C 8.082475 7.489697 2.473716 9.370453 8.854819 28 C 10.282085 10.049961 3.768585 11.632512 11.427070 29 C 9.397864 8.651520 3.749861 10.667107 10.003478 30 C 10.424145 9.870673 4.258659 11.735034 11.238596 31 C 11.766395 11.084440 5.685522 13.061184 12.440144 32 H 2.763099 3.827348 4.306061 3.980156 4.793304 33 H 4.117327 4.454007 3.626784 5.439900 5.704594 34 H 2.947742 4.201547 4.646494 4.234568 5.203669 35 H 4.562434 3.782755 4.040167 5.578249 4.942256 36 H 3.388206 2.932578 5.316420 4.162916 3.784341 37 H 4.564833 4.565628 4.300323 5.517863 5.514703 38 H 3.950571 2.847230 4.891088 4.996774 4.155586 39 H 3.342786 1.079642 6.514651 3.859735 2.142952 40 H 2.146597 3.858972 8.637102 1.078880 3.402602 41 H 3.828633 2.159480 8.835753 3.391164 1.079594 42 H 3.348644 4.696414 7.062005 4.013567 5.211464 43 H 7.543156 8.248831 2.209935 8.888670 9.510895 44 H 5.391002 4.653773 8.082565 5.856875 5.166272 45 H 9.211927 9.452498 2.733081 10.578829 10.797302 46 H 7.323517 6.536704 2.658546 8.563560 7.887100 47 H 11.209389 11.074968 4.641450 12.570326 12.452185 48 H 9.736972 8.735333 4.614568 10.948014 10.049406 21 22 23 24 25 21 C 0.000000 22 C 6.791315 0.000000 23 C 4.762228 8.800161 0.000000 24 C 7.890390 2.532363 9.735567 0.000000 25 C 2.086459 7.654440 5.204091 8.116328 0.000000 26 C 8.919416 3.020268 11.033880 1.398871 9.219293 27 C 8.117671 3.763887 9.683555 1.398628 8.005090 28 C 9.998743 4.399676 12.128504 2.417299 10.095613 29 C 9.288175 4.943179 10.908847 2.417870 8.995838 30 C 10.170085 5.203106 12.076379 2.792349 9.997559 31 C 11.423904 6.606564 13.340482 4.219232 11.108812 32 H 4.768025 4.223179 4.827328 5.677447 5.908798 33 H 3.239158 3.778550 6.088944 4.655165 3.879568 34 H 2.642804 4.402413 5.188519 5.931309 4.126306 35 H 6.314741 4.843080 5.705918 4.819445 6.492752 36 H 5.973462 5.788792 4.299660 6.340216 6.424220 37 H 6.864444 4.694004 5.910867 5.328112 7.510020 38 H 3.745386 5.587022 5.044040 5.591924 3.223411 39 H 4.671895 7.180641 3.363484 7.314200 4.220246 40 H 4.586018 8.502334 2.156196 9.957639 5.814172 41 H 5.639257 9.352624 2.136722 9.737487 5.280931 42 H 1.077122 6.818997 4.895052 8.232675 3.142904 43 H 7.506193 1.076281 9.767448 2.938349 8.436806 44 H 3.127228 8.501940 5.729487 8.726500 1.077015 45 H 9.020891 2.722808 11.280605 2.156184 9.539799 46 H 7.527489 4.024250 8.779143 2.139074 7.310947 47 H 10.838126 5.058743 13.116649 3.397020 10.993341 48 H 9.651562 5.881218 11.056749 3.397836 9.144178 26 27 28 29 30 26 C 0.000000 27 C 2.409082 0.000000 28 C 1.381185 2.782215 0.000000 29 C 2.782608 1.382022 2.421249 0.000000 30 C 2.404959 2.404517 1.398894 1.397688 0.000000 31 C 3.708937 3.709506 2.446985 2.447111 1.426884 32 H 6.798970 6.116609 8.059555 7.490695 8.366189 33 H 5.708668 4.992073 6.814312 6.224422 7.041026 34 H 6.929498 6.437808 8.164278 7.750310 8.530963 35 H 6.166602 4.573418 7.091818 5.753451 6.918882 36 H 7.646040 6.267163 8.686155 7.495049 8.624025 37 H 6.507286 5.466175 7.581617 6.705002 7.671523 38 H 6.894141 5.282023 7.756572 6.360014 7.527485 39 H 8.693582 6.914213 9.572962 7.983894 9.261353 40 H 11.124129 10.205036 12.353134 11.529033 12.543191 41 H 11.112176 9.379419 12.034690 10.448147 11.736609 42 H 9.196182 8.615497 10.354816 9.841325 10.652768 43 H 2.911889 4.306505 4.244496 5.304797 5.282809 44 H 9.832634 8.474890 10.607436 9.357305 10.392731 45 H 1.080708 3.393814 2.125854 3.863247 3.379137 46 H 3.382863 1.079664 3.861782 2.141620 3.387642 47 H 2.140545 3.862448 1.080248 3.399226 2.151631 48 H 3.862970 2.141770 3.399374 1.080376 2.150388 31 32 33 34 35 31 C 0.000000 32 H 9.762859 0.000000 33 H 8.358524 3.320977 0.000000 34 H 9.900371 2.562969 1.772910 0.000000 35 H 8.154299 3.051502 4.240612 4.684016 0.000000 36 H 9.892776 2.503897 4.718155 4.514417 1.770962 37 H 8.969009 2.479243 4.893727 4.822246 1.768319 38 H 8.699140 4.021827 2.541494 3.481078 3.450748 39 H 10.406932 4.273598 4.487925 4.651977 3.445149 40 H 13.895833 4.516865 6.118158 4.701630 6.462395 41 H 12.873555 5.761740 6.552637 6.205472 5.487775 42 H 11.952825 4.685781 3.631600 2.541028 6.706385 43 H 6.616017 5.157221 4.593159 5.161962 5.901468 44 H 11.416334 6.843127 4.766547 5.174247 7.101876 45 H 4.570748 6.834600 5.876565 6.906575 6.649890 46 H 4.585725 5.543140 4.540450 5.970897 3.690340 47 H 2.666915 8.937645 7.682339 8.982872 8.117291 48 H 2.667237 8.013080 6.735981 8.306865 5.952801 36 37 38 39 40 36 H 0.000000 37 H 1.767897 0.000000 38 H 3.932413 4.790643 0.000000 39 H 3.052187 4.602091 2.386365 0.000000 40 H 4.986550 6.188127 5.968031 4.938535 0.000000 41 H 4.431970 6.197410 4.711149 2.494316 4.285603 42 H 6.208003 6.989240 4.557287 5.339455 4.228293 43 H 6.831256 5.668128 6.561177 8.231916 9.340519 44 H 7.101257 8.264558 3.740646 4.577163 6.581832 45 H 7.979140 6.753021 7.391048 9.194980 11.163832 46 H 5.413020 4.819316 4.413536 5.906865 9.448178 47 H 9.679776 8.508733 8.769285 10.623839 13.254377 48 H 7.717240 7.086767 6.477077 7.963863 11.865788 41 42 43 44 45 41 H 0.000000 42 H 6.129944 0.000000 43 H 10.391403 7.464691 0.000000 44 H 5.476478 4.155509 9.287822 0.000000 45 H 11.552841 9.177880 2.250987 10.230647 0.000000 46 H 8.365120 8.085677 4.773138 7.753009 4.281405 47 H 13.081487 11.149155 4.693899 11.513132 2.449505 48 H 10.388113 10.290795 6.322461 9.396265 4.943588 46 47 48 46 H 0.000000 47 H 4.942027 0.000000 48 H 2.474934 4.290418 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898460 0.0621207 0.0603680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9036146840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8637927966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000040 -0.000252 -0.000144 Rot= 1.000000 -0.000015 -0.000006 0.000017 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3648 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3648 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681408 A.U. after 7 cycles NFock= 7 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 -0.000008685 -0.000015409 -0.000039217 2 9 0.000012949 -0.000017437 0.000001763 3 9 -0.000017252 -0.000002179 -0.000008266 4 8 -0.000012158 0.000010571 -0.000009008 5 7 -0.000011201 0.000036035 0.000036376 6 7 0.000014699 0.000026919 0.000013215 7 7 -0.000001492 -0.000002206 -0.000016873 8 7 0.000005997 -0.000000346 0.000002660 9 7 -0.000017750 0.000003593 0.000029797 10 6 -0.000013795 -0.000041077 0.000008442 11 6 0.000000232 0.000027187 -0.000023276 12 6 0.000009611 -0.000017280 0.000003478 13 6 0.000015608 0.000002448 -0.000030908 14 6 0.000004165 -0.000000583 0.000021244 15 6 0.000006263 -0.000009086 0.000018549 16 6 0.000012399 0.000006502 -0.000008819 17 6 0.000016646 -0.000000039 0.000023587 18 6 0.000007828 0.000012843 -0.000013198 19 6 -0.000038182 -0.000007596 -0.000024258 20 6 -0.000011823 -0.000002407 0.000000178 21 6 0.000003105 -0.000021046 -0.000029128 22 6 -0.000006799 -0.000016066 0.000008569 23 6 0.000034658 0.000001587 0.000027929 24 6 -0.000009018 -0.000004606 -0.000022832 25 6 0.000001727 -0.000012282 0.000024299 26 6 -0.000009196 0.000015305 -0.000020423 27 6 -0.000003795 -0.000022145 0.000042739 28 6 -0.000021124 0.000001399 -0.000026813 29 6 0.000022363 0.000006310 0.000013093 30 6 0.000002213 0.000002117 0.000034622 31 6 0.000031822 0.000008895 -0.000062454 32 1 -0.000008322 0.000008455 0.000016497 33 1 0.000010750 -0.000012450 -0.000017869 34 1 -0.000005473 0.000006665 0.000020300 35 1 -0.000002672 0.000008867 0.000000209 36 1 -0.000009387 -0.000001448 -0.000012942 37 1 0.000002176 -0.000005270 -0.000004637 38 1 0.000005130 0.000006742 0.000003333 39 1 0.000002048 0.000001031 -0.000002405 40 1 0.000007030 -0.000001291 -0.000002392 41 1 -0.000000297 0.000001847 0.000006120 42 1 -0.000007584 0.000007092 0.000009977 43 1 -0.000003440 -0.000005426 -0.000004478 44 1 -0.000006136 0.000003030 0.000009129 45 1 0.000001527 0.000001971 0.000007673 46 1 -0.000011438 0.000003029 -0.000002312 47 1 0.000002511 0.000002397 -0.000004989 48 1 0.000003560 0.000004840 0.000003723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062454 RMS 0.000016015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040447 RMS 0.000010618 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= -3.18D-07 DEPred=-2.40D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.78D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00376 0.00426 0.00591 0.00728 Eigenvalues --- 0.00857 0.01086 0.01324 0.01579 0.01730 Eigenvalues --- 0.01749 0.01758 0.01841 0.01908 0.02042 Eigenvalues --- 0.02109 0.02121 0.02182 0.02187 0.02205 Eigenvalues --- 0.02222 0.02226 0.02232 0.02239 0.02255 Eigenvalues --- 0.02260 0.02285 0.02290 0.02314 0.02319 Eigenvalues --- 0.02331 0.02435 0.02480 0.02529 0.02590 Eigenvalues --- 0.02809 0.02972 0.03992 0.04925 0.05104 Eigenvalues --- 0.05522 0.05682 0.05751 0.05919 0.05984 Eigenvalues --- 0.06553 0.07716 0.08102 0.09293 0.12753 Eigenvalues --- 0.15382 0.15802 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16011 0.16041 0.16053 0.16524 0.16797 Eigenvalues --- 0.18217 0.18951 0.19776 0.22002 0.22390 Eigenvalues --- 0.22471 0.22750 0.23329 0.23626 0.24087 Eigenvalues --- 0.24333 0.24553 0.24773 0.24932 0.24995 Eigenvalues --- 0.25014 0.25243 0.25474 0.25848 0.26476 Eigenvalues --- 0.28004 0.28550 0.29289 0.29878 0.30202 Eigenvalues --- 0.31677 0.32526 0.33422 0.34274 0.34935 Eigenvalues --- 0.34973 0.35048 0.35134 0.35303 0.35866 Eigenvalues --- 0.35888 0.35931 0.35948 0.36021 0.36074 Eigenvalues --- 0.36154 0.36235 0.36346 0.36455 0.36519 Eigenvalues --- 0.36646 0.40376 0.41547 0.42148 0.42893 Eigenvalues --- 0.43484 0.44793 0.45886 0.46237 0.46952 Eigenvalues --- 0.47349 0.47845 0.48008 0.48212 0.48538 Eigenvalues --- 0.48824 0.49379 0.49876 0.50923 0.52873 Eigenvalues --- 0.53434 0.53859 0.55706 0.57479 0.61165 Eigenvalues --- 0.64582 0.65764 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.57383095D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.32011 -0.88231 -0.19830 -0.69537 0.48024 RFO-DIIS coefs: -0.04069 -0.06053 0.01025 0.06659 0.00000 Iteration 1 RMS(Cart)= 0.00391644 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29553 -0.00004 0.00031 -0.00024 0.00007 3.29559 R2 3.23300 -0.00000 -0.00021 0.00012 -0.00009 3.23291 R3 2.55572 0.00001 0.00004 0.00001 0.00005 2.55577 R4 2.53173 0.00002 0.00001 -0.00000 0.00001 2.53173 R5 2.65668 0.00001 -0.00007 0.00002 -0.00005 2.65663 R6 1.83605 0.00000 -0.00005 0.00005 -0.00001 1.83604 R7 2.55128 0.00001 -0.00014 0.00010 -0.00004 2.55124 R8 2.73035 0.00002 -0.00006 0.00009 0.00003 2.73039 R9 2.53072 -0.00001 0.00001 -0.00001 0.00000 2.53072 R10 2.44682 0.00000 0.00000 -0.00003 -0.00003 2.44678 R11 2.59949 -0.00001 0.00019 -0.00012 0.00007 2.59956 R12 2.49515 -0.00000 -0.00001 -0.00001 -0.00001 2.49514 R13 2.49559 -0.00001 0.00006 -0.00008 -0.00002 2.49557 R14 2.55488 -0.00002 0.00015 -0.00013 0.00002 2.55490 R15 2.19103 -0.00003 0.00007 -0.00007 -0.00000 2.19103 R16 2.93609 -0.00003 0.00013 -0.00013 0.00000 2.93609 R17 2.91664 0.00001 -0.00013 0.00008 -0.00005 2.91659 R18 2.88458 -0.00003 -0.00000 -0.00008 -0.00008 2.88449 R19 2.88381 -0.00001 -0.00008 0.00000 -0.00008 2.88374 R20 2.83465 -0.00000 -0.00004 0.00002 -0.00002 2.83462 R21 2.06082 0.00001 -0.00005 0.00005 -0.00000 2.06082 R22 2.05705 0.00001 -0.00003 0.00004 0.00002 2.05707 R23 2.05136 0.00001 -0.00003 0.00006 0.00003 2.05140 R24 2.62652 -0.00001 -0.00015 0.00007 -0.00007 2.62645 R25 2.63089 -0.00003 0.00020 -0.00017 0.00003 2.63092 R26 2.05404 -0.00000 0.00004 -0.00004 0.00000 2.05404 R27 2.05731 0.00001 -0.00005 0.00007 0.00002 2.05733 R28 2.05690 0.00001 -0.00000 0.00002 0.00001 2.05692 R29 2.60832 0.00002 0.00002 0.00003 0.00005 2.60837 R30 2.62308 0.00001 -0.00011 0.00007 -0.00004 2.62304 R31 2.04023 0.00000 -0.00001 0.00002 0.00000 2.04023 R32 2.58605 0.00001 -0.00004 0.00004 0.00000 2.58606 R33 2.77132 -0.00001 -0.00003 0.00002 -0.00002 2.77130 R34 2.61419 -0.00003 -0.00004 -0.00003 -0.00007 2.61412 R35 2.03879 -0.00001 0.00001 -0.00002 -0.00001 2.03878 R36 2.61186 -0.00000 0.00012 -0.00008 0.00005 2.61190 R37 2.04014 -0.00001 0.00001 -0.00002 -0.00001 2.04013 R38 2.03547 0.00000 -0.00004 0.00004 0.00000 2.03547 R39 2.03388 -0.00000 0.00000 -0.00002 -0.00001 2.03386 R40 2.64348 -0.00001 0.00010 -0.00007 0.00002 2.64351 R41 2.64302 -0.00004 0.00005 -0.00011 -0.00006 2.64296 R42 2.03526 0.00000 -0.00002 0.00001 -0.00001 2.03526 R43 2.61006 0.00001 0.00003 -0.00002 0.00001 2.61007 R44 2.04224 0.00001 -0.00008 0.00008 -0.00000 2.04224 R45 2.61164 0.00002 -0.00001 0.00005 0.00004 2.61168 R46 2.04027 0.00001 -0.00005 0.00005 -0.00000 2.04027 R47 2.64353 -0.00002 0.00003 -0.00007 -0.00004 2.64349 R48 2.04137 -0.00000 -0.00003 0.00002 -0.00001 2.04136 R49 2.64125 -0.00002 0.00005 -0.00009 -0.00003 2.64122 R50 2.04162 -0.00000 -0.00003 0.00001 -0.00002 2.04160 R51 2.69642 0.00003 -0.00011 0.00014 0.00003 2.69645 A1 1.55984 0.00000 -0.00007 0.00005 -0.00003 1.55982 A2 1.86510 0.00001 -0.00016 0.00014 -0.00002 1.86508 A3 2.09292 -0.00001 -0.00017 0.00008 -0.00009 2.09283 A4 1.91255 -0.00000 0.00008 -0.00005 0.00003 1.91258 A5 2.26875 0.00001 0.00022 -0.00010 0.00012 2.26887 A6 1.95399 0.00000 -0.00004 0.00009 0.00004 1.95403 A7 1.79014 -0.00001 -0.00007 0.00002 -0.00005 1.79009 A8 1.79142 0.00000 -0.00018 0.00012 -0.00006 1.79136 A9 1.87178 0.00002 -0.00000 -0.00002 -0.00002 1.87176 A10 1.89719 -0.00002 -0.00011 -0.00002 -0.00013 1.89707 A11 1.92978 -0.00001 0.00012 -0.00009 0.00003 1.92981 A12 1.92155 -0.00001 0.00002 0.00004 0.00006 1.92162 A13 1.91164 -0.00002 -0.00023 0.00016 -0.00006 1.91157 A14 1.93099 0.00003 0.00019 -0.00008 0.00012 1.93110 A15 1.93831 -0.00000 0.00020 -0.00015 0.00005 1.93836 A16 1.94761 0.00000 -0.00001 0.00005 0.00004 1.94765 A17 1.85418 -0.00000 -0.00032 0.00021 -0.00012 1.85406 A18 1.92299 0.00000 -0.00015 0.00014 -0.00000 1.92299 A19 1.91386 0.00000 0.00009 -0.00002 0.00007 1.91393 A20 1.88474 -0.00001 0.00019 -0.00023 -0.00005 1.88470 A21 1.92868 0.00001 -0.00018 0.00012 -0.00006 1.92862 A22 1.90196 0.00001 -0.00017 0.00017 0.00000 1.90197 A23 1.88113 -0.00001 0.00020 -0.00023 -0.00002 1.88111 A24 1.89056 -0.00003 -0.00000 -0.00017 -0.00017 1.89038 A25 1.95385 0.00002 0.00027 -0.00002 0.00025 1.95410 A26 1.90710 0.00000 -0.00015 0.00015 0.00000 1.90710 A27 2.13884 -0.00001 0.00000 -0.00003 -0.00003 2.13881 A28 2.11064 0.00001 0.00007 -0.00003 0.00005 2.11068 A29 2.03371 0.00000 -0.00008 0.00005 -0.00002 2.03369 A30 1.91603 -0.00001 0.00020 -0.00021 -0.00002 1.91602 A31 1.93005 0.00001 0.00003 0.00003 0.00006 1.93011 A32 1.92190 0.00000 -0.00010 0.00010 -0.00000 1.92190 A33 1.90201 -0.00000 -0.00002 -0.00001 -0.00003 1.90199 A34 1.89811 0.00000 -0.00008 0.00007 -0.00002 1.89809 A35 1.89523 -0.00000 -0.00003 0.00003 -0.00000 1.89523 A36 1.98667 0.00000 0.00000 -0.00002 -0.00001 1.98666 A37 2.11796 -0.00003 0.00003 -0.00012 -0.00009 2.11788 A38 2.17853 0.00002 -0.00004 0.00014 0.00010 2.17863 A39 2.07531 -0.00001 -0.00008 0.00003 -0.00005 2.07526 A40 2.04802 0.00001 -0.00004 0.00003 -0.00001 2.04800 A41 2.15983 0.00000 0.00012 -0.00006 0.00007 2.15990 A42 2.12923 -0.00001 -0.00000 -0.00003 -0.00003 2.12920 A43 2.05907 0.00000 0.00006 -0.00003 0.00003 2.05909 A44 2.09487 0.00000 -0.00005 0.00006 0.00000 2.09488 A45 2.00000 -0.00001 -0.00008 -0.00003 -0.00010 1.99990 A46 2.07473 -0.00002 0.00020 -0.00017 0.00003 2.07477 A47 2.20845 0.00003 -0.00013 0.00020 0.00007 2.20852 A48 2.04420 -0.00001 -0.00005 0.00000 -0.00005 2.04415 A49 2.11375 0.00000 -0.00001 -0.00000 -0.00001 2.11374 A50 2.12524 0.00001 0.00007 -0.00000 0.00006 2.12530 A51 2.06714 0.00000 0.00001 0.00002 0.00004 2.06718 A52 2.12257 -0.00000 -0.00006 0.00004 -0.00001 2.12256 A53 2.09347 -0.00000 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0.00031 -2.89720 D42 -2.94889 -0.00000 0.00017 -0.00001 0.00015 -2.94874 D43 1.25196 0.00000 0.00048 -0.00019 0.00029 1.25225 D44 -0.85194 0.00000 0.00049 -0.00024 0.00025 -0.85170 D45 -0.83340 -0.00001 0.00002 0.00017 0.00019 -0.83321 D46 -2.91573 -0.00000 0.00033 -0.00000 0.00033 -2.91540 D47 1.26355 -0.00000 0.00034 -0.00006 0.00028 1.26383 D48 -3.03780 -0.00001 -0.00031 0.00014 -0.00017 -3.03798 D49 0.10415 -0.00000 0.00024 -0.00024 -0.00000 0.10415 D50 1.18636 -0.00002 -0.00024 0.00012 -0.00013 1.18623 D51 -1.95487 -0.00001 0.00031 -0.00026 0.00005 -1.95482 D52 -0.93499 -0.00001 -0.00024 0.00000 -0.00024 -0.93523 D53 2.20696 -0.00001 0.00031 -0.00038 -0.00007 2.20690 D54 1.12679 0.00000 -0.00015 -0.00006 -0.00021 1.12658 D55 -0.97248 0.00000 -0.00027 0.00007 -0.00020 -0.97268 D56 -3.06709 0.00000 -0.00019 -0.00005 -0.00024 -3.06733 D57 -1.04029 -0.00000 -0.00017 -0.00012 -0.00029 -1.04059 D58 -3.13956 -0.00000 -0.00030 0.00001 -0.00029 -3.13985 D59 1.04901 -0.00000 -0.00022 -0.00011 -0.00032 1.04869 D60 -3.11248 -0.00000 -0.00037 0.00009 -0.00028 -3.11275 D61 1.07144 0.00000 -0.00049 0.00022 -0.00027 1.07117 D62 -1.02317 -0.00000 -0.00041 0.00010 -0.00031 -1.02348 D63 1.84449 0.00001 0.00002 0.00036 0.00038 1.84487 D64 -1.29022 0.00001 -0.00009 0.00047 0.00038 -1.28985 D65 -2.27699 0.00001 0.00016 0.00031 0.00047 -2.27652 D66 0.87148 0.00001 0.00006 0.00041 0.00047 0.87195 D67 -0.18707 0.00001 0.00030 0.00023 0.00053 -0.18655 D68 2.96140 0.00001 0.00019 0.00033 0.00052 2.96192 D69 0.00600 -0.00001 0.00042 -0.00035 0.00007 0.00607 D70 3.13916 0.00000 0.00044 -0.00028 0.00015 3.13931 D71 -3.13594 -0.00001 -0.00011 0.00002 -0.00009 -3.13603 D72 -0.00278 -0.00000 -0.00009 0.00008 -0.00001 -0.00279 D73 -3.14104 -0.00000 -0.00043 0.00029 -0.00014 -3.14117 D74 0.00714 -0.00000 -0.00053 0.00042 -0.00010 0.00704 D75 0.00090 0.00000 0.00009 -0.00006 0.00003 0.00092 D76 -3.13411 0.00000 -0.00001 0.00007 0.00006 -3.13405 D77 3.13593 0.00001 0.00011 -0.00004 0.00008 3.13601 D78 -0.00270 0.00001 0.00005 0.00003 0.00008 -0.00262 D79 0.00266 -0.00000 0.00009 -0.00010 -0.00000 0.00265 D80 -3.13598 -0.00000 0.00003 -0.00003 -0.00001 -3.13599 D81 0.00095 -0.00000 -0.00010 0.00007 -0.00003 0.00092 D82 -3.14074 -0.00000 0.00012 -0.00008 0.00004 -3.14070 D83 3.13582 -0.00000 0.00000 -0.00006 -0.00006 3.13576 D84 -0.00586 -0.00000 0.00022 -0.00021 0.00001 -0.00585 D85 0.00388 0.00000 -0.00005 0.00011 0.00005 0.00394 D86 -3.13716 -0.00000 -0.00103 0.00014 -0.00089 -3.13805 D87 -3.14156 0.00000 0.00038 0.00023 0.00061 -3.14095 D88 0.00058 0.00000 -0.00060 0.00027 -0.00033 0.00025 D89 -3.04768 -0.00001 -0.00663 -0.00030 -0.00693 -3.05461 D90 0.09373 -0.00001 -0.00677 -0.00020 -0.00696 0.08676 D91 0.09791 -0.00002 -0.00708 -0.00043 -0.00751 0.09040 D92 -3.04387 -0.00002 -0.00721 -0.00033 -0.00754 -3.05141 D93 -3.14146 0.00000 -0.00009 0.00009 0.00000 -3.14146 D94 -0.00062 0.00000 -0.00010 0.00010 0.00001 -0.00061 D95 -0.00285 0.00000 -0.00002 0.00002 0.00000 -0.00284 D96 3.13800 0.00000 -0.00003 0.00004 0.00001 3.13801 D97 3.13974 0.00000 0.00009 -0.00008 0.00001 3.13975 D98 -0.00110 -0.00000 0.00010 -0.00009 0.00001 -0.00109 D99 -0.00177 0.00000 -0.00012 0.00007 -0.00005 -0.00182 D100 3.14058 -0.00000 -0.00011 0.00005 -0.00006 3.14052 D101 -3.13845 -0.00000 -0.00038 -0.00001 -0.00039 -3.13884 D102 0.01022 -0.00000 -0.00088 0.00004 -0.00084 0.00938 D103 0.00333 -0.00000 -0.00025 -0.00011 -0.00035 0.00297 D104 -3.13119 -0.00000 -0.00075 -0.00006 -0.00080 -3.13199 D105 3.13945 0.00000 0.00034 -0.00002 0.00032 3.13977 D106 -0.00028 0.00000 0.00034 -0.00003 0.00030 0.00002 D107 -0.00232 0.00000 0.00021 0.00008 0.00029 -0.00204 D108 3.14113 0.00000 0.00021 0.00007 0.00027 3.14140 D109 -0.00220 0.00000 0.00011 0.00005 0.00017 -0.00203 D110 -3.14009 0.00000 -0.00010 0.00004 -0.00006 -3.14015 D111 3.13241 0.00000 0.00061 0.00000 0.00061 3.13302 D112 -0.00548 0.00000 0.00040 -0.00001 0.00039 -0.00509 D113 0.00021 0.00000 -0.00004 0.00001 -0.00003 0.00018 D114 -3.14053 -0.00000 -0.00016 0.00001 -0.00015 -3.14069 D115 3.13991 0.00000 -0.00004 0.00002 -0.00002 3.13989 D116 -0.00083 -0.00000 -0.00016 0.00002 -0.00014 -0.00097 D117 0.00003 0.00000 0.00006 0.00003 0.00009 0.00012 D118 -3.13981 0.00000 -0.00003 0.00002 -0.00001 -3.13982 D119 3.13794 0.00000 0.00027 0.00004 0.00031 3.13825 D120 -0.00191 0.00000 0.00019 0.00003 0.00021 -0.00169 D121 0.00096 -0.00000 -0.00010 -0.00006 -0.00016 0.00080 D122 3.14080 -0.00000 -0.00001 -0.00005 -0.00006 3.14074 D123 -3.14148 -0.00000 0.00003 -0.00006 -0.00004 -3.14152 D124 -0.00164 -0.00000 0.00011 -0.00005 0.00006 -0.00158 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.026169 0.000006 NO RMS Displacement 0.003917 0.000004 NO Predicted change in Energy=-3.190322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744301 -1.564529 2.604043 2 9 0 -3.558440 -0.945574 1.732839 3 9 0 -6.922391 -0.958402 -1.511605 4 8 0 -0.781372 0.317632 -1.211592 5 7 0 -2.186608 1.986244 0.811648 6 7 0 1.563760 -1.044059 0.237646 7 7 0 -1.978152 2.727850 -0.297058 8 7 0 -3.800933 3.456824 0.805978 9 7 0 8.659296 0.769976 -1.748356 10 6 0 -1.502824 -0.183414 -0.113953 11 6 0 -0.863645 -1.545266 0.274412 12 6 0 -1.378043 0.814227 1.057033 13 6 0 -2.967794 -0.395254 -0.486663 14 6 0 -0.772610 -2.472755 -0.933964 15 6 0 0.491958 -1.363178 0.890231 16 6 0 -3.929715 -0.768730 0.444425 17 6 0 -3.405485 -0.220279 -1.796664 18 6 0 2.656607 -0.933876 1.065838 19 6 0 -5.260711 -0.964425 0.135634 20 6 0 -4.732173 -0.406507 -2.159863 21 6 0 -3.282183 2.424207 1.445182 22 6 0 2.396917 -1.179208 2.386868 23 6 0 -5.636705 -0.775708 -1.182174 24 6 0 3.953183 -0.573163 0.483240 25 6 0 -2.971241 3.596843 -0.252274 26 6 0 5.122319 -0.544631 1.250822 27 6 0 4.028642 -0.248498 -0.875056 28 6 0 6.333021 -0.198950 0.683028 29 6 0 5.234747 0.097829 -1.454202 30 6 0 6.395677 0.124937 -0.676391 31 6 0 7.644581 0.480566 -1.267833 32 1 0 -1.518774 -1.985959 1.026654 33 1 0 -0.335161 1.114846 1.140546 34 1 0 -1.701835 0.379079 1.997367 35 1 0 -0.097091 -2.049187 -1.672698 36 1 0 -1.753103 -2.608184 -1.387329 37 1 0 -0.393118 -3.446763 -0.630538 38 1 0 -1.020721 1.254928 -1.302002 39 1 0 -2.676281 0.062986 -2.540743 40 1 0 -5.972856 -1.249485 0.894291 41 1 0 -5.064745 -0.269925 -3.177830 42 1 0 -3.650501 1.971361 2.350425 43 1 0 3.071475 -1.155370 3.225180 44 1 0 -3.092560 4.355586 -1.006956 45 1 0 5.091456 -0.800042 2.300460 46 1 0 3.125248 -0.271266 -1.465846 47 1 0 7.231437 -0.180677 1.282559 48 1 0 5.284747 0.348157 -2.503978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433473 0.000000 3 F 8.722622 4.673623 0.000000 4 O 4.519876 4.239985 6.279362 0.000000 5 N 4.940739 3.365424 6.041199 2.975308 0.000000 6 N 2.557780 5.336875 8.664986 3.074758 4.855664 7 N 5.852577 4.484622 6.285625 2.842148 1.350060 8 N 7.007580 4.505440 5.882934 4.800299 2.183731 9 N 9.329547 12.819318 15.679041 9.466728 11.210111 10 C 3.787421 2.866546 5.650287 1.405828 2.455955 11 C 2.830732 3.122268 6.343711 2.384401 3.809254 12 C 3.543454 2.882317 6.362383 2.397766 1.444859 13 C 4.969841 2.361759 4.123892 2.411259 2.822657 14 C 3.955173 4.147888 6.359775 2.804179 4.992918 15 C 1.743953 4.158138 7.804181 2.977272 4.289466 16 C 5.209959 1.352453 3.580243 3.719494 3.280725 17 C 6.196285 3.606499 3.604818 2.741829 3.627354 18 C 2.533912 6.250747 9.919729 4.309601 5.661135 19 C 6.520225 2.334340 2.339790 4.850069 4.314342 20 C 7.350346 4.101387 2.349869 4.127036 4.586397 21 C 5.784941 3.393300 5.782366 4.213093 1.339201 22 C 1.710782 5.995717 10.104274 5.029013 5.788792 23 C 7.461563 3.584040 1.339736 4.976999 4.848389 24 C 3.972094 7.623954 11.063721 5.107052 6.659989 25 C 6.971626 4.991897 6.160175 4.058206 2.083652 26 C 4.694511 8.703372 12.364354 6.454498 7.747169 27 C 4.962153 8.053003 10.992465 4.854894 6.816772 28 C 6.065385 9.974996 13.457308 7.380449 8.796346 29 C 6.276694 9.410954 12.203070 6.025019 7.986032 30 C 6.749340 10.297322 13.388135 7.199556 8.906983 31 C 8.172375 11.685273 14.639903 8.427716 10.160886 32 H 2.790568 2.396109 6.057864 3.295458 4.033687 33 H 3.238227 3.871133 7.397558 2.523333 2.072527 34 H 3.182648 2.296011 6.430859 3.338928 2.055216 35 H 4.385584 4.979616 6.913789 2.506530 5.179070 36 H 4.822582 3.969756 5.427593 3.087968 5.111966 37 H 3.911399 4.675550 7.042701 3.828712 5.900346 38 H 5.130481 4.526863 6.306542 0.971589 2.522228 39 H 6.388898 4.478717 4.486849 2.328555 3.895796 40 H 6.938494 2.573893 2.602823 5.817397 4.981209 41 H 8.297655 5.180746 2.588659 4.749590 5.412015 42 H 5.646337 2.983018 5.848423 4.863608 2.123921 43 H 2.443145 6.799034 11.061342 6.057979 6.583488 44 H 7.925187 5.985467 6.569684 4.657096 3.121194 45 H 4.424291 8.669721 12.605135 6.933528 7.934114 46 H 4.889318 7.440293 10.071212 3.958930 6.204768 47 H 6.763453 10.826323 14.447943 8.406796 9.675582 48 H 7.096893 9.890719 12.316904 6.202337 8.336537 6 7 8 9 10 6 N 0.000000 7 N 5.201764 0.000000 8 N 7.025730 2.251804 0.000000 9 N 7.588252 10.913059 13.000042 0.000000 10 C 3.204414 2.955491 4.402149 10.336775 0.000000 11 C 2.478882 4.452889 5.825043 10.006915 1.553711 12 C 3.574748 2.419844 3.593988 10.422108 1.543395 13 C 4.634711 3.281633 4.147716 11.753249 1.526409 14 C 2.978669 5.376363 6.881719 10.006968 2.539038 15 C 1.294783 4.924186 6.455109 8.844088 2.525744 16 C 5.504255 4.072403 4.242948 12.870863 2.558159 17 C 5.432349 3.602439 4.522302 12.105449 2.540274 18 C 1.375630 6.061907 7.813168 6.845077 4.388162 19 C 6.825698 4.959366 4.704015 14.153592 3.846295 20 C 6.767074 4.569340 4.958704 13.449346 3.829388 21 C 6.080309 2.197292 1.320600 12.471330 3.520895 22 C 2.309020 6.450565 7.899706 7.753502 4.738533 23 C 7.344018 5.142310 5.023657 14.390461 4.310554 24 C 2.447734 6.832737 8.744786 5.378806 5.502414 25 C 6.507244 1.320371 1.351996 12.062290 4.057798 26 C 3.733537 7.970054 9.789482 4.820111 6.773892 27 C 2.818983 6.728619 8.823692 4.821089 5.583962 28 C 4.863993 8.865795 10.773895 3.501715 7.876286 29 C 4.200286 7.764143 9.901252 3.502263 6.875335 30 C 5.054646 8.777248 10.829116 2.586340 7.924503 31 C 6.447274 9.929234 12.006607 1.159442 9.243773 32 H 3.318392 4.917646 5.906001 10.903622 2.133168 33 H 3.013635 2.714389 4.196234 9.453304 2.150043 34 H 3.973166 3.295066 3.911283 11.024349 2.194009 35 H 2.723623 5.315154 7.083674 9.199333 2.808359 36 H 4.011061 5.450926 6.766722 10.952642 2.750206 37 H 3.218090 6.383525 7.831750 10.048712 3.485363 38 H 3.786212 2.023879 4.125713 9.702430 1.926840 39 H 5.188732 3.552887 4.897297 11.385211 2.706847 40 H 7.567956 5.761611 5.184052 15.005388 4.704704 41 H 7.496788 5.178085 5.599697 13.837417 4.699160 42 H 6.383189 3.221520 2.148150 13.029752 3.915192 43 H 3.348277 7.279031 8.622927 7.724427 5.746192 44 H 7.237853 2.096517 2.143897 12.309038 4.891548 45 H 4.093823 8.317000 9.971408 5.620263 7.049408 46 H 2.436665 6.033694 8.187297 5.638235 4.822280 47 H 5.827507 9.786279 11.626338 3.482667 8.845201 48 H 4.827060 7.955070 10.157224 3.483745 7.215671 11 12 13 14 15 11 C 0.000000 12 C 2.538564 0.000000 13 C 2.515791 2.524510 0.000000 14 C 1.526007 3.890356 3.055310 0.000000 15 C 1.500016 2.875033 3.847414 2.481528 0.000000 16 C 3.167443 3.064649 1.389857 3.843302 4.483671 17 C 3.536367 3.650248 1.392225 3.570704 4.869875 18 C 3.659553 4.397083 5.859544 4.257569 2.213784 19 C 4.437434 4.368946 2.443088 4.854086 5.815636 20 C 4.710411 4.805081 2.431617 4.631452 6.124528 21 C 4.793405 2.523577 3.432233 5.994875 5.375536 22 C 3.902273 4.471305 6.136113 4.769392 2.429534 23 C 5.049353 5.067361 2.784164 5.157615 6.496191 24 C 4.918376 5.538597 6.990871 5.286780 3.573491 25 C 5.582172 3.463455 3.998973 6.491433 6.156368 26 C 6.147065 6.643700 8.275934 6.575800 4.715961 27 C 5.190121 5.839057 7.008744 5.291769 4.106931 28 C 7.332908 7.786328 9.376132 7.633796 5.959561 29 C 6.548149 7.109748 8.274112 6.554914 5.488620 30 C 7.509419 7.994411 9.379829 7.628807 6.286707 31 C 8.881016 9.323308 10.677068 8.926516 7.695235 32 H 1.090537 2.803885 2.630614 2.153544 2.109387 33 H 2.847047 1.088553 3.443685 4.167234 2.624383 34 H 2.715555 1.085552 2.893553 4.193938 3.012297 35 H 2.152389 4.158294 3.518964 1.086951 2.717755 36 H 2.163866 4.222377 2.680249 1.088690 3.431854 37 H 2.157782 4.687644 3.995168 1.088473 2.727164 38 H 3.217272 2.426302 2.679360 3.754016 3.734778 39 H 3.714461 3.897919 2.124667 3.554671 4.882956 40 H 5.155169 5.039613 3.415720 5.646367 6.465815 41 H 5.585133 5.718498 3.413985 5.320697 6.972895 42 H 4.943992 2.859351 3.757129 6.230540 5.514643 43 H 4.933986 5.327136 7.129398 5.814721 3.485553 44 H 6.436615 4.443067 4.780873 7.212055 7.010874 45 H 6.334308 6.782801 8.537178 6.902661 4.843681 46 H 4.534627 5.274736 6.172465 4.508076 3.698321 47 H 8.270963 8.669708 10.353767 8.615763 6.853671 48 H 7.007655 7.569067 8.527992 6.863969 6.117200 16 17 18 19 20 16 C 0.000000 17 C 2.366029 0.000000 18 C 6.617633 6.741817 0.000000 19 C 1.380289 2.780178 7.971834 0.000000 20 C 2.749084 1.388055 8.079439 2.420730 0.000000 21 C 3.408175 4.185460 6.832996 4.136703 4.807469 22 C 6.630826 7.217295 1.368483 7.984576 8.490804 23 C 2.357899 2.380009 8.594044 1.383331 1.382159 24 C 7.885419 7.711840 1.466507 9.228746 9.080153 25 C 4.523526 4.140547 7.344216 5.118331 4.771434 26 C 9.090644 9.061778 2.503092 10.451181 10.428943 27 C 8.083756 7.491088 2.473721 9.371559 8.855934 28 C 10.281309 10.049270 3.768644 11.631862 11.426444 29 C 9.399099 8.652865 3.749910 10.668205 10.004589 30 C 10.424423 9.871017 4.258767 11.735309 11.238869 31 C 11.766771 11.084891 5.685645 13.061558 12.440525 32 H 2.762838 3.827326 4.306068 3.979892 4.793172 33 H 4.117434 4.453836 3.626778 5.440060 5.704466 34 H 2.948312 4.201943 4.646247 4.235168 5.204100 35 H 4.561884 3.782293 4.040588 5.577611 4.941630 36 H 3.387707 2.932577 5.316660 4.162292 3.784052 37 H 4.564529 4.565567 4.300362 5.517471 5.514471 38 H 3.950626 2.847459 4.890836 4.996983 4.155859 39 H 3.342765 1.079644 6.514664 3.859773 2.142938 40 H 2.146609 3.859002 8.636936 1.078874 3.402612 41 H 3.828555 2.159451 8.835657 3.391132 1.079590 42 H 3.349461 4.696985 7.061882 4.014587 5.212194 43 H 7.543126 8.248898 2.209962 8.888592 9.510857 44 H 5.391284 4.654042 8.082562 5.857381 5.166726 45 H 9.210177 9.450955 2.733256 10.577374 10.795973 46 H 7.325920 6.539305 2.658590 8.565601 7.889171 47 H 11.208014 11.073721 4.641481 12.569147 12.451074 48 H 9.738933 8.737479 4.614577 10.949754 10.051200 21 22 23 24 25 21 C 0.000000 22 C 6.791431 0.000000 23 C 4.763006 8.799998 0.000000 24 C 7.890505 2.532401 9.735532 0.000000 25 C 2.086413 7.654597 5.204672 8.116501 0.000000 26 C 8.915572 3.020117 11.033108 1.398883 9.215032 27 C 8.122500 3.764160 9.684586 1.398596 8.010797 28 C 9.995697 4.399647 12.127900 2.417350 10.092181 29 C 9.292822 4.943473 10.909882 2.417917 9.001443 30 C 10.170973 5.203310 12.076639 2.792466 9.998659 31 C 11.425076 6.606790 13.340844 4.219363 11.110276 32 H 4.768054 4.222993 4.827109 5.677464 5.908722 33 H 3.239161 3.778922 6.088973 4.655246 3.879327 34 H 2.642906 4.402242 5.189048 5.931152 4.126292 35 H 6.314842 4.843245 5.705233 4.819900 6.492765 36 H 5.973789 5.788714 4.299119 6.340507 6.424529 37 H 6.864663 4.693702 5.910503 5.328077 7.510139 38 H 3.745456 5.586863 5.044318 5.591845 3.223511 39 H 4.672267 7.180650 3.363514 7.314298 4.220454 40 H 4.586852 8.502107 2.156194 9.957541 5.814740 41 H 5.639868 9.352490 2.136725 9.737475 5.281433 42 H 1.077123 6.818994 4.895983 8.232678 3.142870 43 H 7.506712 1.076273 9.767360 2.938471 8.437454 44 H 3.127165 8.502138 5.730057 8.726726 1.077011 45 H 9.013606 2.722457 11.279307 2.156253 9.531848 46 H 7.536234 4.024702 8.781045 2.139054 7.321353 47 H 10.832731 5.058572 13.115565 3.397044 10.987266 48 H 9.659096 5.881563 11.058406 3.397847 9.153440 26 27 28 29 30 26 C 0.000000 27 C 2.408979 0.000000 28 C 1.381189 2.782129 0.000000 29 C 2.782544 1.382042 2.421164 0.000000 30 C 2.404976 2.404533 1.398874 1.397671 0.000000 31 C 3.708970 3.709559 2.446997 2.447146 1.426898 32 H 6.799397 6.116298 8.059911 7.490452 8.366289 33 H 5.705271 4.996412 6.811757 6.228236 7.041688 34 H 6.926734 6.440732 8.162138 7.752973 8.531311 35 H 6.168703 4.571694 7.093600 5.752036 6.919212 36 H 7.647844 6.265709 8.687703 7.493799 8.624268 37 H 6.510140 5.462660 7.583844 6.701896 7.671172 38 H 6.891464 5.285702 7.754459 6.363405 7.528030 39 H 8.692717 6.915745 9.572295 7.985371 9.261753 40 H 11.123256 10.206004 12.352443 11.530006 12.543392 41 H 11.111467 9.380454 12.034132 10.449195 11.736882 42 H 9.192481 8.619788 10.351868 9.845453 10.653478 43 H 2.911539 4.307032 4.244404 5.305363 5.283159 44 H 9.828221 8.480950 10.603840 9.363363 10.393956 45 H 1.080707 3.393770 2.125766 3.863184 3.379086 46 H 3.382795 1.079662 3.861696 2.141577 3.387613 47 H 2.140525 3.862357 1.080242 3.399147 2.151599 48 H 3.862897 2.141771 3.399296 1.080367 2.150365 31 32 33 34 35 31 C 0.000000 32 H 9.762966 0.000000 33 H 8.359359 3.320979 0.000000 34 H 9.900875 2.563046 1.772933 0.000000 35 H 8.154573 3.051504 4.240533 4.684128 0.000000 36 H 9.892984 2.503874 4.718227 4.514702 1.770956 37 H 8.968538 2.479382 4.893708 4.822415 1.768318 38 H 8.699901 4.021697 2.540799 3.480928 3.450752 39 H 10.407443 4.273677 4.487666 4.652300 3.444851 40 H 13.896131 4.516498 6.118358 4.702193 6.461700 41 H 12.873939 5.761629 6.552475 6.205887 5.487147 42 H 11.953792 4.685831 3.631653 2.541124 6.706493 43 H 6.616401 5.156916 4.593990 5.162029 5.901519 44 H 11.417970 6.843067 4.766279 5.174232 7.101913 45 H 4.570681 6.835504 5.870295 6.901520 6.653372 46 H 4.585721 5.542532 4.548518 5.976413 3.686090 47 H 2.666915 8.938161 7.678018 8.979288 8.119865 48 H 2.667284 8.012575 6.741939 8.311160 5.949997 36 37 38 39 40 36 H 0.000000 37 H 1.767910 0.000000 38 H 3.932849 4.790684 0.000000 39 H 3.052502 4.602179 2.386647 0.000000 40 H 4.985797 6.187617 5.968201 4.938567 0.000000 41 H 4.431740 6.197185 4.711479 2.494288 4.285601 42 H 6.208313 6.989474 4.557328 5.339899 4.229362 43 H 6.830993 5.667490 6.561325 8.232069 9.340333 44 H 7.101614 8.264704 3.740808 4.577358 6.582375 45 H 7.982302 6.758434 7.386430 9.193465 11.162360 46 H 5.409774 4.812527 4.420993 5.909726 9.450008 47 H 9.682100 8.512409 8.765788 10.622612 13.253167 48 H 7.714803 7.081620 6.482739 7.966218 11.867363 41 42 43 44 45 41 H 0.000000 42 H 6.130665 0.000000 43 H 10.391373 7.465025 0.000000 44 H 5.477003 4.155458 9.288538 0.000000 45 H 11.551671 9.170877 2.249820 10.222408 0.000000 46 H 8.367011 8.093459 4.773914 7.763986 4.281429 47 H 13.080487 11.143975 4.693516 11.506715 2.449338 48 H 10.389807 10.297508 6.323166 9.406372 4.943516 46 47 48 46 H 0.000000 47 H 4.941935 0.000000 48 H 2.474841 4.290353 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898132 0.0621124 0.0603694 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.8547729412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8149524917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000024 -0.000259 0.000015 Rot= 1.000000 -0.000141 -0.000005 0.000016 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3318 2795. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3329 2923. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681442 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 -0.000026307 0.000002079 -0.000053613 2 9 0.000003242 -0.000008338 -0.000010387 3 9 -0.000016098 -0.000003062 -0.000004942 4 8 -0.000006675 0.000012530 -0.000033923 5 7 0.000007606 0.000016477 0.000043837 6 7 0.000032729 0.000018769 0.000012070 7 7 -0.000005321 0.000029394 0.000004530 8 7 0.000021953 -0.000009228 -0.000015338 9 7 -0.000014442 -0.000031047 0.000010047 10 6 0.000004970 -0.000059837 0.000010545 11 6 -0.000009610 0.000042634 -0.000000090 12 6 -0.000008427 -0.000016815 0.000022672 13 6 0.000002129 0.000004005 -0.000053713 14 6 0.000003696 -0.000014395 0.000002809 15 6 0.000008958 -0.000008347 0.000037653 16 6 -0.000004968 -0.000006239 0.000028968 17 6 0.000027115 0.000001615 0.000032564 18 6 -0.000028233 0.000006845 -0.000016357 19 6 -0.000009097 -0.000004131 -0.000003246 20 6 -0.000026731 -0.000008948 0.000002969 21 6 0.000018156 -0.000038671 -0.000004817 22 6 0.000013349 -0.000023573 0.000020081 23 6 0.000034224 0.000010685 -0.000006275 24 6 0.000007178 -0.000001052 -0.000010600 25 6 -0.000025636 0.000007812 -0.000002889 26 6 0.000003678 0.000011757 -0.000014263 27 6 -0.000004492 -0.000000389 0.000002718 28 6 -0.000025346 -0.000007145 -0.000007013 29 6 0.000011345 -0.000003537 0.000018636 30 6 0.000006562 -0.000022130 0.000002341 31 6 0.000016697 0.000072950 -0.000018589 32 1 -0.000003109 -0.000003714 0.000012949 33 1 0.000004832 -0.000007725 -0.000007180 34 1 -0.000004719 -0.000004306 0.000002324 35 1 -0.000002650 0.000007971 -0.000000808 36 1 -0.000003891 0.000000741 -0.000007731 37 1 -0.000000856 -0.000001660 -0.000006745 38 1 0.000001257 0.000009000 -0.000007266 39 1 0.000002384 0.000002789 0.000000532 40 1 0.000003596 -0.000002767 -0.000001361 41 1 -0.000002278 0.000003839 0.000003262 42 1 -0.000008195 0.000011671 0.000011431 43 1 0.000002372 -0.000000164 -0.000004964 44 1 -0.000002002 0.000004095 0.000004289 45 1 -0.000000642 -0.000000338 0.000006929 46 1 -0.000004163 0.000003373 0.000001664 47 1 0.000004848 0.000000881 -0.000001544 48 1 0.000001012 0.000005647 -0.000002165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072950 RMS 0.000017231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053424 RMS 0.000010619 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.37D-07 DEPred=-3.19D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.49D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00098 0.00298 0.00419 0.00588 0.00753 Eigenvalues --- 0.00854 0.01089 0.01325 0.01581 0.01722 Eigenvalues --- 0.01749 0.01821 0.01851 0.02015 0.02108 Eigenvalues --- 0.02115 0.02177 0.02186 0.02200 0.02222 Eigenvalues --- 0.02225 0.02227 0.02239 0.02255 0.02260 Eigenvalues --- 0.02262 0.02285 0.02293 0.02315 0.02321 Eigenvalues --- 0.02332 0.02433 0.02527 0.02585 0.02605 Eigenvalues --- 0.02904 0.03224 0.03979 0.04916 0.05095 Eigenvalues --- 0.05516 0.05679 0.05754 0.05921 0.05988 Eigenvalues --- 0.06563 0.07743 0.08100 0.09268 0.12686 Eigenvalues --- 0.15365 0.15935 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16007 Eigenvalues --- 0.16016 0.16024 0.16069 0.16516 0.16797 Eigenvalues --- 0.18346 0.18980 0.19741 0.22012 0.22368 Eigenvalues --- 0.22535 0.22758 0.23362 0.23692 0.24040 Eigenvalues --- 0.24389 0.24586 0.24876 0.24939 0.24994 Eigenvalues --- 0.25037 0.25287 0.25375 0.25816 0.26724 Eigenvalues --- 0.27979 0.28420 0.29251 0.29823 0.30332 Eigenvalues --- 0.31873 0.32559 0.33509 0.34466 0.34938 Eigenvalues --- 0.34974 0.35021 0.35122 0.35283 0.35847 Eigenvalues --- 0.35901 0.35932 0.35954 0.36016 0.36060 Eigenvalues --- 0.36150 0.36257 0.36344 0.36455 0.36499 Eigenvalues --- 0.36811 0.40475 0.41430 0.42146 0.42894 Eigenvalues --- 0.43482 0.44881 0.45931 0.46444 0.46954 Eigenvalues --- 0.47343 0.47907 0.48012 0.48233 0.48769 Eigenvalues --- 0.48874 0.49492 0.50106 0.50564 0.52823 Eigenvalues --- 0.53302 0.54232 0.55707 0.57551 0.61180 Eigenvalues --- 0.65420 0.66053 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.93679808D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96916 1.20582 -1.13981 0.02406 -0.63047 RFO-DIIS coefs: 0.39521 0.16490 -0.01855 -0.02541 0.05509 Iteration 1 RMS(Cart)= 0.00204748 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29559 -0.00005 0.00007 -0.00016 -0.00009 3.29551 R2 3.23291 0.00001 -0.00008 0.00007 -0.00002 3.23289 R3 2.55577 -0.00001 0.00005 -0.00003 0.00002 2.55578 R4 2.53173 0.00002 0.00001 0.00001 0.00002 2.53175 R5 2.65663 0.00004 -0.00002 0.00006 0.00004 2.65667 R6 1.83604 0.00001 -0.00002 0.00003 0.00001 1.83604 R7 2.55124 0.00003 -0.00003 0.00006 0.00003 2.55127 R8 2.73039 0.00002 0.00000 0.00003 0.00003 2.73042 R9 2.53072 -0.00002 -0.00000 -0.00001 -0.00001 2.53071 R10 2.44678 0.00001 -0.00000 0.00001 0.00000 2.44679 R11 2.59956 -0.00002 0.00006 -0.00006 0.00000 2.59957 R12 2.49514 -0.00000 -0.00001 0.00000 -0.00000 2.49514 R13 2.49557 0.00001 0.00002 -0.00002 -0.00000 2.49557 R14 2.55490 -0.00002 0.00005 -0.00007 -0.00002 2.55488 R15 2.19103 -0.00003 0.00001 -0.00003 -0.00001 2.19102 R16 2.93609 -0.00003 -0.00000 -0.00008 -0.00008 2.93601 R17 2.91659 0.00003 -0.00003 0.00007 0.00004 2.91664 R18 2.88449 -0.00001 -0.00009 0.00004 -0.00005 2.88444 R19 2.88374 0.00001 -0.00006 0.00004 -0.00002 2.88371 R20 2.83462 0.00000 -0.00004 0.00004 0.00000 2.83462 R21 2.06082 0.00001 -0.00000 0.00002 0.00002 2.06084 R22 2.05707 0.00000 -0.00000 0.00001 0.00001 2.05708 R23 2.05140 0.00000 0.00002 -0.00001 0.00002 2.05141 R24 2.62645 0.00001 -0.00009 0.00007 -0.00001 2.62643 R25 2.63092 -0.00003 0.00005 -0.00006 -0.00002 2.63091 R26 2.05404 -0.00000 0.00002 -0.00001 0.00001 2.05405 R27 2.05733 0.00001 0.00001 0.00001 0.00002 2.05735 R28 2.05692 0.00000 0.00002 -0.00001 0.00001 2.05692 R29 2.60837 0.00000 0.00004 -0.00002 0.00002 2.60839 R30 2.62304 0.00002 -0.00005 0.00005 0.00000 2.62305 R31 2.04023 0.00000 0.00001 -0.00001 -0.00000 2.04023 R32 2.58606 0.00001 -0.00001 0.00002 0.00002 2.58607 R33 2.77130 0.00000 -0.00005 0.00006 0.00000 2.77130 R34 2.61412 -0.00000 -0.00006 0.00004 -0.00003 2.61409 R35 2.03878 -0.00000 -0.00001 0.00000 -0.00001 2.03877 R36 2.61190 -0.00002 0.00006 -0.00005 0.00001 2.61191 R37 2.04013 -0.00000 -0.00001 0.00000 -0.00000 2.04013 R38 2.03547 0.00000 -0.00000 0.00001 0.00001 2.03547 R39 2.03386 -0.00000 -0.00001 0.00001 -0.00000 2.03386 R40 2.64351 -0.00001 0.00001 -0.00001 -0.00000 2.64350 R41 2.64296 -0.00001 -0.00007 0.00005 -0.00002 2.64294 R42 2.03526 0.00000 -0.00000 0.00001 0.00000 2.03526 R43 2.61007 -0.00001 0.00004 -0.00005 -0.00001 2.61006 R44 2.04224 0.00001 -0.00002 0.00004 0.00002 2.04226 R45 2.61168 0.00001 0.00004 -0.00002 0.00002 2.61170 R46 2.04027 0.00000 0.00002 -0.00002 0.00000 2.04027 R47 2.64349 -0.00001 -0.00005 0.00003 -0.00002 2.64347 R48 2.04136 0.00000 -0.00002 0.00002 0.00000 2.04137 R49 2.64122 -0.00001 -0.00000 -0.00002 -0.00002 2.64120 R50 2.04160 0.00000 -0.00003 0.00003 -0.00000 2.04160 R51 2.69645 0.00001 0.00001 0.00002 0.00003 2.69648 A1 1.55982 0.00001 -0.00004 0.00004 0.00001 1.55982 A2 1.86508 0.00002 0.00003 0.00001 0.00004 1.86513 A3 2.09283 0.00001 -0.00010 0.00010 -0.00000 2.09283 A4 1.91258 -0.00001 0.00001 -0.00003 -0.00002 1.91256 A5 2.26887 -0.00000 0.00013 -0.00013 0.00001 2.26888 A6 1.95403 -0.00000 -0.00001 0.00001 -0.00000 1.95403 A7 1.79009 0.00001 -0.00000 0.00001 0.00001 1.79010 A8 1.79136 0.00002 -0.00005 0.00005 0.00001 1.79137 A9 1.87176 0.00002 0.00009 0.00002 0.00011 1.87187 A10 1.89707 0.00001 -0.00010 0.00012 0.00002 1.89708 A11 1.92981 -0.00002 -0.00007 0.00003 -0.00005 1.92976 A12 1.92162 -0.00003 -0.00005 -0.00010 -0.00015 1.92147 A13 1.91157 0.00000 -0.00013 0.00006 -0.00006 1.91151 A14 1.93110 0.00002 0.00026 -0.00014 0.00013 1.93123 A15 1.93836 -0.00000 0.00015 -0.00011 0.00004 1.93840 A16 1.94765 -0.00001 -0.00001 0.00007 0.00006 1.94771 A17 1.85406 0.00000 -0.00018 0.00010 -0.00008 1.85398 A18 1.92299 0.00001 -0.00004 0.00012 0.00008 1.92307 A19 1.91393 -0.00000 0.00009 -0.00006 0.00002 1.91395 A20 1.88470 -0.00001 -0.00001 -0.00011 -0.00012 1.88457 A21 1.92862 0.00003 -0.00001 0.00007 0.00006 1.92868 A22 1.90197 -0.00001 -0.00008 0.00011 0.00003 1.90200 A23 1.88111 -0.00001 0.00011 -0.00014 -0.00003 1.88108 A24 1.89038 -0.00002 -0.00026 0.00009 -0.00018 1.89021 A25 1.95410 -0.00001 0.00028 -0.00019 0.00008 1.95419 A26 1.90710 0.00001 -0.00004 0.00007 0.00003 1.90713 A27 2.13881 -0.00001 0.00004 -0.00009 -0.00005 2.13876 A28 2.11068 0.00000 -0.00000 0.00005 0.00005 2.11073 A29 2.03369 0.00001 -0.00003 0.00004 0.00001 2.03370 A30 1.91602 -0.00001 -0.00001 -0.00005 -0.00006 1.91596 A31 1.93011 0.00000 0.00006 -0.00004 0.00003 1.93014 A32 1.92190 0.00001 -0.00001 0.00005 0.00004 1.92194 A33 1.90199 0.00000 -0.00002 -0.00001 -0.00004 1.90195 A34 1.89809 0.00000 -0.00001 0.00005 0.00004 1.89813 A35 1.89523 -0.00000 -0.00001 0.00000 -0.00001 1.89522 A36 1.98666 0.00001 0.00002 0.00000 0.00002 1.98668 A37 2.11788 -0.00004 -0.00005 -0.00010 -0.00015 2.11773 A38 2.17863 0.00003 0.00003 0.00010 0.00013 2.17876 A39 2.07526 -0.00000 -0.00007 0.00002 -0.00005 2.07521 A40 2.04800 0.00001 -0.00001 0.00003 0.00002 2.04802 A41 2.15990 -0.00001 0.00008 -0.00005 0.00003 2.15992 A42 2.12920 -0.00000 -0.00002 -0.00001 -0.00003 2.12917 A43 2.05909 -0.00000 0.00001 -0.00001 0.00000 2.05910 A44 2.09488 0.00000 0.00001 0.00001 0.00002 2.09490 A45 1.99990 0.00000 -0.00005 0.00002 -0.00003 1.99987 A46 2.07477 -0.00001 -0.00000 -0.00001 -0.00001 2.07476 A47 2.20852 0.00001 0.00005 -0.00001 0.00004 2.20855 A48 2.04415 -0.00000 -0.00005 0.00001 -0.00004 2.04411 A49 2.11374 -0.00000 -0.00000 -0.00001 -0.00001 2.11372 A50 2.12530 0.00000 0.00005 -0.00000 0.00005 2.12535 A51 2.06718 -0.00000 0.00003 -0.00002 0.00001 2.06720 A52 2.12256 0.00000 -0.00002 0.00004 0.00001 2.12257 A53 2.09345 -0.00000 -0.00001 -0.00002 -0.00003 2.09342 A54 1.92633 -0.00001 0.00002 -0.00001 0.00001 1.92635 A55 2.14103 0.00002 -0.00014 0.00017 0.00003 2.14106 A56 2.21581 -0.00001 0.00012 -0.00016 -0.00004 2.21577 A57 1.92435 -0.00001 0.00008 -0.00008 0.00000 1.92435 A58 2.10779 0.00001 -0.00011 0.00010 -0.00001 2.10778 A59 2.25105 0.00000 0.00003 -0.00002 0.00001 2.25106 A60 2.06744 -0.00000 0.00003 -0.00002 0.00001 2.06746 A61 2.08349 -0.00000 -0.00003 -0.00000 -0.00003 2.08345 A62 2.13226 0.00001 -0.00001 0.00002 0.00002 2.13227 A63 2.12463 0.00000 0.00007 -0.00005 0.00002 2.12465 A64 2.08360 -0.00000 -0.00001 0.00004 0.00003 2.08363 A65 2.07496 -0.00000 -0.00005 0.00001 -0.00004 2.07492 A66 2.00419 -0.00002 0.00002 -0.00003 -0.00001 2.00418 A67 2.12305 0.00001 0.00004 -0.00001 0.00003 2.12309 A68 2.15593 0.00001 -0.00006 0.00003 -0.00003 2.15590 A69 2.10847 0.00000 0.00003 -0.00001 0.00002 2.10848 A70 2.09931 -0.00000 0.00004 -0.00000 0.00003 2.09934 A71 2.07539 -0.00000 -0.00006 0.00002 -0.00005 2.07535 A72 2.10858 -0.00000 0.00005 -0.00003 0.00002 2.10860 A73 2.07304 -0.00000 -0.00000 -0.00000 -0.00000 2.07303 A74 2.10157 0.00001 -0.00005 0.00003 -0.00002 2.10155 A75 2.09060 0.00001 0.00000 0.00003 0.00003 2.09063 A76 2.10030 -0.00000 -0.00001 -0.00001 -0.00001 2.10028 A77 2.09229 -0.00001 0.00000 -0.00002 -0.00002 2.09227 A78 2.09040 0.00001 -0.00001 0.00003 0.00002 2.09042 A79 2.10092 -0.00000 0.00000 -0.00002 -0.00001 2.10090 A80 2.09187 -0.00001 0.00000 -0.00002 -0.00001 2.09186 A81 2.09337 -0.00001 -0.00002 -0.00003 -0.00005 2.09332 A82 2.09406 0.00001 -0.00001 0.00004 0.00003 2.09410 A83 2.09575 -0.00000 0.00002 -0.00001 0.00002 2.09576 A84 3.14163 -0.00001 -0.00026 0.00007 -0.00019 3.14144 A85 3.14111 0.00005 0.00038 0.00075 0.00113 3.14224 D1 0.00572 -0.00000 -0.00020 0.00016 -0.00003 0.00568 D2 -3.12971 -0.00000 -0.00004 0.00006 0.00002 -3.12968 D3 -0.00519 0.00001 0.00020 -0.00013 0.00007 -0.00512 D4 3.13676 -0.00000 0.00041 -0.00021 0.00020 3.13697 D5 -2.88556 0.00001 0.00000 0.00026 0.00026 -2.88529 D6 -0.80850 -0.00002 -0.00007 0.00023 0.00016 -0.80834 D7 1.31445 0.00000 0.00014 0.00016 0.00030 1.31474 D8 3.02732 -0.00001 0.00003 -0.00011 -0.00008 3.02725 D9 0.01478 -0.00001 -0.00026 0.00034 0.00009 0.01487 D10 -1.01241 0.00000 -0.00044 0.00014 -0.00030 -1.01272 D11 1.06276 -0.00000 -0.00081 0.00035 -0.00046 1.06229 D12 3.13048 -0.00000 -0.00085 0.00042 -0.00043 3.13005 D13 1.97024 -0.00000 -0.00010 -0.00041 -0.00051 1.96973 D14 -2.23778 -0.00001 -0.00047 -0.00019 -0.00067 -2.23844 D15 -0.17005 -0.00001 -0.00051 -0.00013 -0.00063 -0.17069 D16 -0.02115 0.00000 0.00028 -0.00042 -0.00013 -0.02128 D17 3.12605 0.00001 -0.00010 0.00009 -0.00001 3.12604 D18 -3.01661 0.00001 -0.00002 0.00007 0.00005 -3.01656 D19 0.13059 0.00001 -0.00040 0.00058 0.00018 0.13077 D20 -0.00450 0.00000 0.00014 -0.00015 -0.00001 -0.00451 D21 3.13067 -0.00000 -0.00003 -0.00004 -0.00007 3.13060 D22 0.00035 0.00000 0.00002 0.00004 0.00006 0.00042 D23 -3.13822 0.00000 -0.00014 0.00006 -0.00008 -3.13830 D24 -0.00408 0.00001 0.00015 -0.00017 -0.00002 -0.00410 D25 3.13226 0.00000 0.00006 -0.00011 -0.00005 3.13221 D26 0.01722 -0.00000 -0.00018 0.00029 0.00011 0.01733 D27 -3.13028 -0.00000 0.00023 -0.00024 -0.00002 -3.13030 D28 -0.00805 -0.00000 0.00001 -0.00007 -0.00006 -0.00811 D29 3.13892 0.00000 0.00010 -0.00013 -0.00003 3.13889 D30 -0.92164 0.00000 0.00055 0.00008 0.00063 -0.92101 D31 1.23146 0.00002 0.00060 0.00019 0.00080 1.23226 D32 -3.00174 0.00000 0.00047 0.00016 0.00063 -3.00111 D33 -2.98280 0.00000 0.00065 -0.00003 0.00062 -2.98218 D34 -0.82971 0.00001 0.00071 0.00009 0.00079 -0.82892 D35 1.22028 0.00000 0.00058 0.00005 0.00062 1.22090 D36 1.17322 -0.00001 0.00044 0.00016 0.00060 1.17382 D37 -2.95687 0.00001 0.00049 0.00028 0.00077 -2.95610 D38 -0.90689 -0.00001 0.00036 0.00024 0.00060 -0.90628 D39 1.28895 -0.00001 -0.00027 0.00012 -0.00015 1.28879 D40 -0.79325 -0.00001 -0.00001 -0.00011 -0.00012 -0.79336 D41 -2.89720 -0.00000 0.00005 -0.00013 -0.00009 -2.89728 D42 -2.94874 -0.00000 -0.00026 0.00017 -0.00009 -2.94883 D43 1.25225 -0.00000 0.00000 -0.00006 -0.00006 1.25220 D44 -0.85170 0.00000 0.00006 -0.00009 -0.00003 -0.85172 D45 -0.83321 -0.00001 -0.00028 0.00010 -0.00018 -0.83339 D46 -2.91540 -0.00000 -0.00002 -0.00013 -0.00015 -2.91555 D47 1.26383 0.00000 0.00004 -0.00016 -0.00012 1.26371 D48 -3.03798 -0.00000 -0.00024 0.00012 -0.00012 -3.03810 D49 0.10415 -0.00000 0.00017 -0.00023 -0.00006 0.10409 D50 1.18623 -0.00002 -0.00023 0.00003 -0.00019 1.18604 D51 -1.95482 -0.00002 0.00018 -0.00032 -0.00013 -1.95496 D52 -0.93523 0.00001 -0.00025 0.00020 -0.00005 -0.93528 D53 2.20690 0.00001 0.00016 -0.00015 0.00001 2.20691 D54 1.12658 -0.00000 -0.00007 0.00014 0.00006 1.12665 D55 -0.97268 0.00000 -0.00008 0.00021 0.00013 -0.97255 D56 -3.06733 -0.00000 -0.00010 0.00020 0.00010 -3.06723 D57 -1.04059 -0.00000 -0.00014 0.00004 -0.00009 -1.04068 D58 -3.13985 0.00000 -0.00014 0.00012 -0.00002 -3.13987 D59 1.04869 -0.00000 -0.00016 0.00010 -0.00006 1.04863 D60 -3.11275 -0.00000 -0.00015 0.00015 -0.00000 -3.11276 D61 1.07117 0.00000 -0.00016 0.00023 0.00007 1.07124 D62 -1.02348 0.00000 -0.00018 0.00021 0.00003 -1.02345 D63 1.84487 0.00000 0.00155 0.00014 0.00169 1.84657 D64 -1.28985 0.00000 0.00173 0.00003 0.00176 -1.28809 D65 -2.27652 0.00001 0.00171 0.00013 0.00184 -2.27468 D66 0.87195 0.00001 0.00189 0.00002 0.00190 0.87385 D67 -0.18655 0.00001 0.00179 0.00005 0.00184 -0.18471 D68 2.96192 0.00001 0.00197 -0.00006 0.00190 2.96382 D69 0.00607 -0.00000 0.00020 -0.00022 -0.00002 0.00605 D70 3.13931 -0.00000 0.00032 -0.00028 0.00005 3.13936 D71 -3.13603 -0.00000 -0.00019 0.00011 -0.00008 -3.13611 D72 -0.00279 -0.00000 -0.00007 0.00006 -0.00001 -0.00281 D73 -3.14117 0.00000 -0.00029 0.00025 -0.00004 -3.14122 D74 0.00704 -0.00000 -0.00032 0.00026 -0.00006 0.00697 D75 0.00092 0.00000 0.00009 -0.00008 0.00001 0.00094 D76 -3.13405 0.00000 0.00006 -0.00007 -0.00001 -3.13406 D77 3.13601 0.00000 0.00015 -0.00009 0.00006 3.13607 D78 -0.00262 0.00000 0.00012 -0.00006 0.00006 -0.00256 D79 0.00265 -0.00000 0.00003 -0.00004 -0.00001 0.00265 D80 -3.13599 -0.00000 0.00000 -0.00001 -0.00000 -3.13599 D81 0.00092 -0.00000 -0.00008 0.00008 0.00001 0.00093 D82 -3.14070 -0.00000 0.00005 -0.00006 -0.00001 -3.14071 D83 3.13576 0.00000 -0.00005 0.00007 0.00002 3.13579 D84 -0.00585 -0.00000 0.00008 -0.00007 0.00001 -0.00585 D85 0.00394 -0.00001 -0.00017 0.00008 -0.00009 0.00385 D86 -3.13805 0.00000 -0.00040 0.00016 -0.00024 -3.13829 D87 -3.14095 -0.00000 0.00001 0.00006 0.00007 -3.14088 D88 0.00025 0.00000 -0.00023 0.00015 -0.00008 0.00017 D89 -3.05461 -0.00001 -0.00227 -0.00016 -0.00243 -3.05704 D90 0.08676 -0.00000 -0.00234 -0.00004 -0.00239 0.08438 D91 0.09040 -0.00001 -0.00245 -0.00014 -0.00259 0.08781 D92 -3.05141 -0.00001 -0.00253 -0.00003 -0.00255 -3.05396 D93 -3.14146 0.00000 -0.00004 0.00003 -0.00000 -3.14146 D94 -0.00061 0.00000 -0.00002 0.00004 0.00003 -0.00059 D95 -0.00284 0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D96 3.13801 0.00000 0.00001 0.00001 0.00002 3.13803 D97 3.13975 0.00000 0.00006 -0.00006 0.00000 3.13975 D98 -0.00109 -0.00000 0.00004 -0.00007 -0.00002 -0.00112 D99 -0.00182 0.00000 -0.00007 0.00009 0.00002 -0.00180 D100 3.14052 0.00000 -0.00009 0.00008 -0.00001 3.14052 D101 -3.13884 -0.00000 -0.00015 0.00004 -0.00011 -3.13895 D102 0.00938 -0.00000 -0.00028 0.00002 -0.00026 0.00912 D103 0.00297 -0.00000 -0.00007 -0.00008 -0.00015 0.00282 D104 -3.13199 -0.00000 -0.00021 -0.00010 -0.00030 -3.13230 D105 3.13977 0.00000 0.00012 -0.00004 0.00008 3.13985 D106 0.00002 0.00000 0.00013 -0.00004 0.00009 0.00012 D107 -0.00204 0.00000 0.00005 0.00007 0.00012 -0.00192 D108 3.14140 0.00000 0.00006 0.00008 0.00013 3.14154 D109 -0.00203 0.00000 0.00005 0.00005 0.00010 -0.00193 D110 -3.14015 -0.00000 -0.00002 0.00000 -0.00002 -3.14017 D111 3.13302 0.00000 0.00018 0.00007 0.00025 3.13327 D112 -0.00509 0.00000 0.00011 0.00002 0.00013 -0.00496 D113 0.00018 -0.00000 0.00000 -0.00004 -0.00003 0.00014 D114 -3.14069 0.00000 -0.00005 0.00002 -0.00003 -3.14071 D115 3.13989 -0.00000 -0.00001 -0.00004 -0.00005 3.13984 D116 -0.00097 0.00000 -0.00006 0.00001 -0.00004 -0.00101 D117 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D118 -3.13982 -0.00000 -0.00004 -0.00006 -0.00010 -3.13992 D119 3.13825 0.00000 0.00007 0.00003 0.00011 3.13836 D120 -0.00169 -0.00000 0.00003 -0.00001 0.00002 -0.00167 D121 0.00080 0.00000 -0.00003 0.00001 -0.00002 0.00078 D122 3.14074 0.00000 0.00001 0.00005 0.00006 3.14081 D123 -3.14152 -0.00000 0.00002 -0.00005 -0.00003 -3.14155 D124 -0.00158 0.00000 0.00006 -0.00001 0.00006 -0.00152 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.008712 0.000006 NO RMS Displacement 0.002048 0.000004 NO Predicted change in Energy=-1.610267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743915 -1.568631 2.602801 2 9 0 -3.557288 -0.945061 1.733299 3 9 0 -6.923566 -0.957153 -1.508788 4 8 0 -0.781796 0.316189 -1.213296 5 7 0 -2.184441 1.986227 0.810612 6 7 0 1.563222 -1.044228 0.237248 7 7 0 -1.975932 2.727680 -0.298205 8 7 0 -3.797874 3.457791 0.805433 9 7 0 8.658652 0.773195 -1.746289 10 6 0 -1.502749 -0.184185 -0.114995 11 6 0 -0.864114 -1.546222 0.273444 12 6 0 -1.376550 0.813661 1.055693 13 6 0 -2.968031 -0.395422 -0.486706 14 6 0 -0.773543 -2.473907 -0.934801 15 6 0 0.491527 -1.364697 0.889348 16 6 0 -3.929458 -0.768288 0.445124 17 6 0 -3.406540 -0.220572 -1.796441 18 6 0 2.656042 -0.934978 1.065602 19 6 0 -5.260765 -0.963510 0.137329 20 6 0 -4.733563 -0.406337 -2.158657 21 6 0 -3.279581 2.424825 1.444441 22 6 0 2.396418 -1.182517 2.386242 23 6 0 -5.637573 -0.774923 -1.180250 24 6 0 3.952516 -0.573056 0.483523 25 6 0 -2.968470 3.597281 -0.253102 26 6 0 5.121176 -0.542563 1.251753 27 6 0 4.028399 -0.249157 -0.874921 28 6 0 6.331801 -0.195896 0.684411 29 6 0 5.234445 0.098182 -1.453605 30 6 0 6.394904 0.127149 -0.675178 31 6 0 7.643734 0.483911 -1.266134 32 1 0 -1.519420 -1.986503 1.025792 33 1 0 -0.333366 1.113496 1.138318 34 1 0 -1.699980 0.379012 1.996393 35 1 0 -0.097846 -2.050693 -1.673581 36 1 0 -1.754102 -2.608916 -1.388180 37 1 0 -0.394514 -3.448073 -0.631292 38 1 0 -1.020531 1.253645 -1.303698 39 1 0 -2.677731 0.062230 -2.541084 40 1 0 -5.972472 -1.248107 0.896566 41 1 0 -5.066812 -0.269854 -3.176413 42 1 0 -3.647908 1.972250 2.349820 43 1 0 3.070988 -1.159980 3.224578 44 1 0 -3.089594 4.356111 -1.007729 45 1 0 5.090017 -0.797068 2.301611 46 1 0 3.125372 -0.273305 -1.466217 47 1 0 7.229833 -0.176100 1.284475 48 1 0 5.284745 0.347883 -2.503516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432293 0.000000 3 F 8.721773 4.673661 0.000000 4 O 4.521386 4.239874 6.279336 0.000000 5 N 4.942088 3.365786 6.041723 2.975339 0.000000 6 N 2.557754 5.335506 8.664975 3.074722 4.853595 7 N 5.854203 4.485167 6.286700 2.842295 1.350075 8 N 7.008801 4.505988 5.883647 4.800172 2.183734 9 N 9.329618 12.817532 15.679796 9.466519 11.206330 10 C 3.788219 2.866401 5.650256 1.405849 2.456042 11 C 2.830576 3.121820 6.343525 2.384480 3.809201 12 C 3.544747 2.882338 6.362526 2.397816 1.444875 13 C 4.969911 2.361726 4.123888 2.411213 2.822994 14 C 3.954343 4.147935 6.360250 2.803973 4.992985 15 C 1.743907 4.157073 7.803894 2.977891 4.289021 16 C 5.209274 1.352462 3.580241 3.719439 3.281161 17 C 6.196520 3.606477 3.604826 2.741797 3.627700 18 C 2.533914 6.249111 9.919519 4.310165 5.659393 19 C 6.519272 2.334373 2.339797 4.850050 4.314862 20 C 7.350182 4.101363 2.349860 4.127011 4.586823 21 C 5.786019 3.393626 5.782557 4.212938 1.339194 22 C 1.710774 5.994108 10.103670 5.030292 5.788594 23 C 7.460887 3.584035 1.339747 4.976967 4.848877 24 C 3.972106 7.622171 11.063724 5.107216 6.657264 25 C 6.973137 4.992532 6.161364 4.058212 2.083671 26 C 4.694524 8.701128 12.363991 6.454377 7.743476 27 C 4.962197 8.051692 10.993115 4.855109 6.814495 28 C 6.065401 9.972738 13.457132 7.380162 8.792268 29 C 6.276747 9.409531 12.203852 6.024983 7.983186 30 C 6.749407 10.295462 13.388513 7.199328 8.903309 31 C 8.172459 11.683384 14.640416 8.427365 10.156912 32 H 2.790028 2.395428 6.057099 3.295450 4.033750 33 H 3.240223 3.871090 7.397668 2.523266 2.072567 34 H 3.183342 2.296080 6.430978 3.339028 2.055218 35 H 4.385018 4.979657 6.914726 2.506348 5.178978 36 H 4.821847 3.970331 5.428280 3.087427 5.112262 37 H 3.909946 4.675414 7.042954 3.828626 5.900385 38 H 5.132178 4.526898 6.306784 0.971592 2.522235 39 H 6.389594 4.478683 4.486858 2.328538 3.896019 40 H 6.937134 2.573922 2.602875 5.817358 4.981715 41 H 8.297632 5.180719 2.588607 4.749594 5.412424 42 H 5.647118 2.983121 5.848093 4.863428 2.123933 43 H 2.443127 6.797363 11.060606 6.059516 6.583721 44 H 7.926808 5.986185 6.571239 4.657163 3.121220 45 H 4.424322 8.667223 12.604401 6.933403 7.930167 46 H 4.889388 7.439497 10.072270 3.959474 6.203511 47 H 6.763450 10.823804 14.447528 8.406390 9.671027 48 H 7.096945 9.889583 12.318094 6.202305 8.334047 6 7 8 9 10 6 N 0.000000 7 N 5.199962 0.000000 8 N 7.023700 2.251788 0.000000 9 N 7.588317 10.909231 12.995513 0.000000 10 C 3.203736 2.955745 4.402133 10.335945 0.000000 11 C 2.478965 4.452995 5.824955 10.007101 1.553668 12 C 3.572655 2.419869 3.594004 10.419117 1.543417 13 C 4.634362 3.282310 4.147952 11.752955 1.526382 14 C 2.979623 5.376570 6.881863 10.008420 2.539025 15 C 1.294784 4.924041 6.454641 8.844155 2.525757 16 C 5.503535 4.073156 4.243451 12.870080 2.558091 17 C 5.432571 3.603268 4.522526 12.106152 2.540276 18 C 1.375631 6.060546 7.811347 6.845138 4.387829 19 C 6.825196 4.960314 4.704712 14.153245 3.846258 20 C 6.767331 4.570326 4.959116 13.450381 3.829369 21 C 6.078190 2.197280 1.320597 12.467159 3.520783 22 C 2.309008 6.450840 7.899410 7.753592 4.738814 23 C 7.343928 5.143331 5.024271 14.390939 4.310512 24 C 2.447729 6.830260 8.741848 5.378863 5.501760 25 C 6.505404 1.320369 1.351985 12.057986 4.057943 26 C 3.733620 7.966542 9.785268 4.820084 6.772947 27 C 2.818892 6.726525 8.821315 4.821174 5.583485 28 C 4.864049 8.861786 10.769141 3.501667 7.875238 29 C 4.200233 7.761362 9.898131 3.502356 6.874692 30 C 5.054681 8.773583 10.824884 2.586350 7.923614 31 C 6.447325 9.925188 12.001906 1.159435 9.242815 32 H 3.318488 4.917814 5.905950 10.903829 2.133078 33 H 3.010771 2.714261 4.196350 9.449504 2.149936 34 H 3.970981 3.295082 3.911320 11.021084 2.194094 35 H 2.724589 5.315234 7.083721 9.200863 2.808343 36 H 4.011845 5.451286 6.767117 10.954102 2.750182 37 H 3.219559 6.383710 7.831857 10.050976 3.485356 38 H 3.785567 2.024003 4.125570 9.701200 1.926890 39 H 5.189321 3.553541 4.897319 11.386428 2.706881 40 H 7.567229 5.762525 5.184848 15.004670 4.704637 41 H 7.497339 5.179077 5.600057 13.839132 4.699167 42 H 6.381063 3.221524 2.148128 13.025638 3.915001 43 H 3.348268 7.279787 8.623070 7.724550 5.746651 44 H 7.236182 2.096534 2.143874 12.304634 4.891763 45 H 4.094015 8.313273 9.966793 5.620175 7.048416 46 H 2.436478 6.032700 8.186135 5.638331 4.822162 47 H 5.827590 9.781764 11.620885 3.482558 8.844013 48 H 4.826954 7.952625 10.154537 3.483896 7.215136 11 12 13 14 15 11 C 0.000000 12 C 2.538415 0.000000 13 C 2.515678 2.524616 0.000000 14 C 1.525995 3.890217 3.055596 0.000000 15 C 1.500017 2.874478 3.847280 2.481586 0.000000 16 C 3.167174 3.064751 1.389849 3.843583 4.483096 17 C 3.536340 3.650365 1.392217 3.571080 4.870052 18 C 3.659594 4.395410 5.859264 4.258165 2.213786 19 C 4.437187 4.369080 2.443108 4.854475 5.815097 20 C 4.710318 4.805204 2.431593 4.631893 6.124570 21 C 4.793217 2.523590 3.432227 5.994881 5.374929 22 C 3.902213 4.471060 6.136014 4.769242 2.429504 23 C 5.049163 5.067481 2.784149 5.158060 6.495917 24 C 4.918446 5.536181 6.990484 5.287770 3.573490 25 C 5.582221 3.463481 3.999531 6.491668 6.156135 26 C 6.147203 6.640649 8.275213 6.577143 4.716024 27 C 5.190164 5.836979 7.008719 5.292613 4.106889 28 C 7.333040 7.783041 9.375404 7.635254 5.959605 29 C 6.548220 7.107302 8.274004 6.555968 5.488598 30 C 7.509554 7.991415 9.379401 7.630173 6.286748 31 C 8.881172 9.320147 10.676624 8.927991 7.695292 32 H 1.090550 2.803966 2.630145 2.153560 2.109305 33 H 2.846717 1.088559 3.443689 4.166658 2.623713 34 H 2.715465 1.085561 2.893696 4.193963 3.011440 35 H 2.152339 4.157950 3.519454 1.086955 2.717821 36 H 2.163884 4.222452 2.680641 1.088703 3.431918 37 H 2.157801 4.687503 3.995319 1.088476 2.727245 38 H 3.217313 2.426328 2.679488 3.753896 3.735169 39 H 3.714551 3.898016 2.124662 3.555005 4.883459 40 H 5.154850 5.039713 3.415725 5.646712 6.465055 41 H 5.585097 5.718634 3.413968 5.321169 6.973108 42 H 4.943732 2.859398 3.756857 6.230491 5.513902 43 H 4.933903 5.327280 7.129371 5.814401 3.485517 44 H 6.436747 4.443105 4.781559 7.212389 7.010776 45 H 6.334537 6.779619 8.536285 6.904164 4.843841 46 H 4.534616 5.273408 6.172837 4.508502 3.698237 47 H 8.271118 8.666129 10.352855 8.617374 6.853733 48 H 7.007682 7.566886 8.528090 6.864854 6.117139 16 17 18 19 20 16 C 0.000000 17 C 2.366020 0.000000 18 C 6.616766 6.742148 0.000000 19 C 1.380300 2.780212 7.971094 0.000000 20 C 2.749049 1.388057 8.079701 2.420731 0.000000 21 C 3.408364 4.185399 6.831063 4.136962 4.807480 22 C 6.629950 7.217652 1.368492 7.983610 8.490889 23 C 2.357868 2.380023 8.593807 1.383316 1.382162 24 C 7.884485 7.712210 1.466509 9.228047 9.080577 25 C 4.524291 4.141232 7.342717 5.119363 4.772384 26 C 9.089311 9.061848 2.503103 10.450064 10.429062 27 C 8.083286 7.491884 2.473731 9.371421 8.856900 28 C 10.279997 10.049404 3.768655 11.630827 11.426707 29 C 9.398567 8.653655 3.749932 10.668069 10.005639 30 C 10.423500 9.871496 4.258817 11.734749 11.239578 31 C 11.765849 11.085399 5.685712 13.061043 12.441328 32 H 2.762157 3.826844 4.306015 3.979139 4.792532 33 H 4.117464 4.453868 3.624650 5.440147 5.704531 34 H 2.948441 4.202075 4.644121 4.235290 5.204214 35 H 4.562316 3.783106 4.041268 5.578270 4.942578 36 H 3.388376 2.932817 5.317188 4.163079 3.784466 37 H 4.564619 4.565811 4.301277 5.517629 5.514739 38 H 3.950754 2.847657 4.890894 4.997192 4.156093 39 H 3.342756 1.079644 6.515500 3.859806 2.142954 40 H 2.146609 3.859031 8.635848 1.078870 3.402625 41 H 3.828517 2.159458 8.836264 3.391116 1.079588 42 H 3.349281 4.696616 7.059813 4.014363 5.211784 43 H 7.542217 8.249332 2.209974 8.887509 9.510953 44 H 5.392182 4.654949 8.081254 5.858628 5.167996 45 H 9.208599 9.450812 2.733307 10.575940 10.795804 46 H 7.325904 6.540466 2.658607 8.565924 7.890503 47 H 11.206470 11.073682 4.641483 12.567856 12.451145 48 H 9.738678 8.738508 4.614587 10.949959 10.052575 21 22 23 24 25 21 C 0.000000 22 C 6.790941 0.000000 23 C 4.763142 8.799490 0.000000 24 C 7.887578 2.532435 9.735436 0.000000 25 C 2.086407 7.654713 5.205755 8.113839 0.000000 26 C 8.911523 3.020085 11.032647 1.398882 9.211149 27 C 8.120111 3.764268 9.685075 1.398585 8.008616 28 C 9.991221 4.399647 12.127579 2.417355 10.087724 29 C 9.289810 4.943583 10.910445 2.417926 8.998484 30 C 10.166994 5.203404 12.076811 2.792514 9.994636 31 C 11.420735 6.606903 13.341109 4.219428 11.105773 32 H 4.767940 4.222677 4.826359 5.677496 5.908804 33 H 3.239365 3.778983 6.089048 4.652096 3.879306 34 H 2.642942 4.401231 5.189149 5.928399 4.126324 35 H 6.314726 4.843268 5.706097 4.820990 6.492908 36 H 5.974059 5.788583 4.299781 6.341410 6.424950 37 H 6.864635 4.693352 5.910732 5.329653 7.510345 38 H 3.745296 5.588031 5.044543 5.591260 3.223484 39 H 4.672097 7.181568 3.363534 7.315190 4.220898 40 H 4.587184 8.500692 2.156206 9.956489 5.815801 41 H 5.639839 9.352855 2.136710 9.738344 5.282379 42 H 1.077126 6.818193 4.895623 8.229708 3.142860 43 H 7.506627 1.076271 9.766771 2.938530 8.438060 44 H 3.127155 8.502457 5.731447 8.724210 1.077012 45 H 9.009190 2.722353 11.278521 2.156277 9.527648 46 H 7.534937 4.024858 8.781948 2.139043 7.320383 47 H 10.827658 5.058524 13.115015 3.397044 10.982164 48 H 9.656487 5.881691 11.059329 3.397847 9.150875 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381184 2.782088 0.000000 29 C 2.782507 1.382051 2.421113 0.000000 30 C 2.404986 2.404548 1.398865 1.397661 0.000000 31 C 3.709003 3.709594 2.447026 2.447163 1.426914 32 H 6.799524 6.116320 8.060055 7.490528 8.366442 33 H 5.701528 4.993490 6.807715 6.224905 7.037845 34 H 6.923290 6.438428 8.158512 7.750328 8.528064 35 H 6.170107 4.572668 7.095123 5.753206 6.920666 36 H 7.649085 6.266516 8.689081 7.494828 8.625586 37 H 6.512348 5.463934 7.586241 6.703529 7.673352 38 H 6.890374 5.285258 7.753099 6.362569 7.526799 39 H 8.693349 6.917025 9.572989 7.986640 9.262749 40 H 11.121734 10.205562 12.351004 11.529561 12.542476 41 H 11.112071 9.381906 12.034942 10.450809 11.738175 42 H 9.188409 8.617383 10.347417 9.842477 10.649558 43 H 2.911446 4.307218 4.244386 5.305556 5.283296 44 H 9.824408 8.478912 10.599377 9.360469 10.389919 45 H 1.080715 3.393758 2.125740 3.863157 3.379079 46 H 3.382763 1.079663 3.861655 2.141576 3.387617 47 H 2.140514 3.862319 1.080245 3.399101 2.151582 48 H 3.862860 2.141771 3.399250 1.080367 2.150348 31 32 33 34 35 31 C 0.000000 32 H 9.763158 0.000000 33 H 8.355351 3.321050 0.000000 34 H 9.897478 2.563265 1.772961 0.000000 35 H 8.156121 3.051492 4.239615 4.683909 0.000000 36 H 9.894433 2.503944 4.717842 4.515083 1.770946 37 H 8.970895 2.479421 4.893175 4.822400 1.768346 38 H 8.698471 4.021688 2.540725 3.480982 3.450625 39 H 10.408456 4.273358 4.487672 4.652423 3.445694 40 H 13.895259 4.515706 6.118425 4.702268 6.462277 41 H 12.875377 5.761025 6.552563 6.206006 5.488216 42 H 11.949538 4.685641 3.631995 2.541208 6.706322 43 H 6.616562 5.156514 4.594649 5.161305 5.901427 44 H 11.413371 6.843202 4.766221 5.174272 7.102187 45 H 4.570687 6.835724 5.866564 6.897853 6.654896 46 H 4.585739 5.542495 4.546393 5.974881 3.686631 47 H 2.666934 8.938339 7.673747 8.975329 8.121519 48 H 2.667293 8.012617 6.738863 8.308822 5.950987 36 37 38 39 40 36 H 0.000000 37 H 1.767920 0.000000 38 H 3.932511 4.790635 0.000000 39 H 3.052425 4.602456 2.386819 0.000000 40 H 4.986633 6.187715 5.968387 4.938596 0.000000 41 H 4.432047 6.197507 4.711741 2.494320 4.285599 42 H 6.208561 6.989384 4.557159 5.339509 4.229213 43 H 6.830699 5.666816 6.562881 8.233129 9.338714 44 H 7.102105 8.265013 3.740844 4.578016 6.583660 45 H 7.983690 6.760904 7.385287 9.193910 11.160477 46 H 5.410216 4.813091 4.421143 5.911339 9.450066 47 H 9.683634 8.515083 8.764206 10.623159 13.251435 48 H 7.715698 7.082971 6.482011 7.967686 11.867294 41 42 43 44 45 41 H 0.000000 42 H 6.130218 0.000000 43 H 10.391767 7.464558 0.000000 44 H 5.478334 4.155436 9.289373 0.000000 45 H 11.551964 9.166393 2.249456 10.218268 0.000000 46 H 8.368792 8.092094 4.774171 7.763215 4.281434 47 H 13.081124 11.138923 4.693401 11.501552 2.449282 48 H 10.391781 10.294936 6.323404 9.403873 4.943488 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.474824 4.290315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897764 0.0621312 0.0603731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.8919063421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8520864785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000051 -0.000079 0.000130 Rot= 1.000000 -0.000100 -0.000001 -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 3.11D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1344 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2439 915. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681458 A.U. after 7 cycles NFock= 7 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 -0.000021963 0.000004886 -0.000039150 2 9 -0.000006666 -0.000002564 -0.000013236 3 9 -0.000009043 -0.000002132 -0.000000450 4 8 -0.000007809 0.000010760 -0.000019419 5 7 0.000011655 0.000002761 0.000019394 6 7 0.000031180 0.000012101 0.000002186 7 7 0.000004305 0.000024720 0.000003040 8 7 0.000007951 -0.000015372 -0.000014858 9 7 -0.000010903 0.000014616 0.000005913 10 6 0.000008709 -0.000041788 0.000009336 11 6 -0.000007875 0.000030103 0.000012464 12 6 -0.000015011 -0.000005154 0.000011766 13 6 -0.000003155 0.000009354 -0.000046648 14 6 0.000005251 -0.000014750 -0.000008411 15 6 0.000004516 -0.000006516 0.000029825 16 6 -0.000013589 -0.000011504 0.000037740 17 6 0.000023108 0.000004968 0.000029151 18 6 -0.000033235 0.000002339 -0.000015553 19 6 0.000008575 -0.000001194 0.000006830 20 6 -0.000025053 -0.000006988 0.000003086 21 6 0.000018579 -0.000028585 0.000016113 22 6 0.000016881 -0.000017326 0.000018708 23 6 0.000021311 0.000009518 -0.000020864 24 6 0.000008811 0.000002430 -0.000004066 25 6 -0.000021711 0.000008942 -0.000002064 26 6 0.000006842 0.000001902 -0.000005395 27 6 -0.000003383 0.000001333 -0.000010280 28 6 -0.000012958 -0.000001373 0.000004606 29 6 0.000002408 0.000001661 0.000013279 30 6 0.000001021 0.000014984 -0.000002770 31 6 0.000012491 -0.000016156 -0.000009295 32 1 0.000006694 -0.000008026 0.000000888 33 1 -0.000001676 -0.000000652 0.000000185 34 1 -0.000003651 -0.000010595 -0.000004789 35 1 -0.000001021 0.000004067 -0.000002711 36 1 0.000000490 0.000002886 -0.000003307 37 1 -0.000001517 0.000000630 -0.000006632 38 1 0.000001497 0.000004707 -0.000001677 39 1 0.000000967 0.000001708 0.000000027 40 1 0.000000148 -0.000003749 -0.000001547 41 1 -0.000001565 0.000004007 0.000001107 42 1 -0.000005008 0.000008743 0.000009982 43 1 0.000002071 -0.000000466 -0.000004851 44 1 0.000000991 0.000002027 0.000002718 45 1 0.000000043 -0.000001255 0.000000740 46 1 -0.000001842 0.000001798 0.000001788 47 1 0.000002970 0.000001685 -0.000000572 48 1 -0.000000830 0.000006512 -0.000002328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046648 RMS 0.000013014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032333 RMS 0.000006971 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.64D-07 DEPred=-1.61D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.29D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00090 0.00246 0.00424 0.00603 0.00751 Eigenvalues --- 0.00845 0.01088 0.01325 0.01585 0.01709 Eigenvalues --- 0.01757 0.01806 0.01850 0.02033 0.02108 Eigenvalues --- 0.02117 0.02179 0.02187 0.02203 0.02222 Eigenvalues --- 0.02225 0.02232 0.02241 0.02255 0.02260 Eigenvalues --- 0.02285 0.02292 0.02315 0.02319 0.02332 Eigenvalues --- 0.02434 0.02482 0.02529 0.02569 0.02741 Eigenvalues --- 0.03045 0.03965 0.04350 0.04899 0.05111 Eigenvalues --- 0.05524 0.05673 0.05750 0.05946 0.06053 Eigenvalues --- 0.06637 0.07889 0.08207 0.09239 0.12827 Eigenvalues --- 0.15355 0.15858 0.15967 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16013 0.16036 0.16066 0.16544 0.16801 Eigenvalues --- 0.18232 0.19071 0.19897 0.22023 0.22410 Eigenvalues --- 0.22578 0.22754 0.23299 0.23697 0.23931 Eigenvalues --- 0.24534 0.24582 0.24720 0.24971 0.24984 Eigenvalues --- 0.25050 0.25130 0.25359 0.25900 0.26796 Eigenvalues --- 0.27629 0.28261 0.29274 0.29732 0.30528 Eigenvalues --- 0.31367 0.32568 0.33445 0.34483 0.34939 Eigenvalues --- 0.34964 0.35004 0.35105 0.35269 0.35800 Eigenvalues --- 0.35912 0.35933 0.35943 0.36019 0.36055 Eigenvalues --- 0.36142 0.36271 0.36344 0.36457 0.36500 Eigenvalues --- 0.37145 0.40577 0.41404 0.42149 0.42897 Eigenvalues --- 0.43463 0.44941 0.45933 0.46462 0.46962 Eigenvalues --- 0.47340 0.47870 0.48031 0.48219 0.48428 Eigenvalues --- 0.48803 0.49532 0.49966 0.51268 0.52729 Eigenvalues --- 0.53271 0.54281 0.55670 0.57392 0.61042 Eigenvalues --- 0.64962 0.65921 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.49504400D-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: 1.20861 0.03807 -0.29353 -0.03959 0.17077 RFO-DIIS coefs: -0.33396 0.24963 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00123136 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29551 -0.00003 -0.00003 -0.00007 -0.00010 3.29540 R2 3.23289 0.00001 -0.00002 0.00003 0.00001 3.23290 R3 2.55578 -0.00001 0.00001 -0.00002 -0.00001 2.55577 R4 2.53175 0.00001 0.00002 -0.00000 0.00002 2.53177 R5 2.65667 0.00002 0.00000 0.00003 0.00004 2.65671 R6 1.83604 0.00000 -0.00000 0.00001 0.00001 1.83605 R7 2.55127 0.00002 -0.00000 0.00004 0.00004 2.55131 R8 2.73042 -0.00000 0.00002 -0.00001 0.00001 2.73043 R9 2.53071 -0.00001 -0.00001 -0.00000 -0.00001 2.53070 R10 2.44679 0.00001 0.00000 0.00001 0.00001 2.44679 R11 2.59957 -0.00002 0.00001 -0.00004 -0.00003 2.59954 R12 2.49514 0.00000 -0.00000 0.00001 0.00000 2.49514 R13 2.49557 0.00001 -0.00000 0.00000 0.00000 2.49557 R14 2.55488 -0.00001 -0.00000 -0.00002 -0.00002 2.55486 R15 2.19102 -0.00001 -0.00000 -0.00000 -0.00001 2.19101 R16 2.93601 -0.00001 -0.00004 -0.00003 -0.00007 2.93594 R17 2.91664 0.00001 0.00001 0.00000 0.00001 2.91665 R18 2.88444 0.00001 -0.00003 0.00002 -0.00001 2.88443 R19 2.88371 0.00001 -0.00002 0.00004 0.00002 2.88373 R20 2.83462 0.00000 -0.00001 0.00000 -0.00001 2.83462 R21 2.06084 0.00000 0.00001 0.00001 0.00001 2.06085 R22 2.05708 -0.00000 0.00001 -0.00001 0.00000 2.05708 R23 2.05141 -0.00000 0.00001 0.00000 0.00002 2.05143 R24 2.62643 0.00003 -0.00001 0.00003 0.00002 2.62646 R25 2.63091 -0.00002 -0.00000 -0.00003 -0.00004 2.63087 R26 2.05405 -0.00000 0.00001 -0.00000 0.00000 2.05405 R27 2.05735 0.00000 0.00001 -0.00000 0.00001 2.05736 R28 2.05692 -0.00000 0.00001 -0.00001 -0.00000 2.05692 R29 2.60839 -0.00001 0.00002 -0.00002 -0.00000 2.60839 R30 2.62305 0.00002 -0.00000 0.00003 0.00002 2.62307 R31 2.04023 0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58607 0.00001 0.00001 0.00002 0.00002 2.58610 R33 2.77130 0.00001 -0.00001 0.00002 0.00001 2.77131 R34 2.61409 0.00001 -0.00003 0.00003 0.00000 2.61409 R35 2.03877 0.00000 -0.00001 0.00000 -0.00000 2.03877 R36 2.61191 -0.00002 0.00001 -0.00003 -0.00002 2.61189 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03386 -0.00000 -0.00000 -0.00000 -0.00001 2.03385 R40 2.64350 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 -0.00002 0.00001 -0.00002 2.64293 R42 2.03526 0.00000 -0.00000 0.00001 0.00000 2.03526 R43 2.61006 -0.00001 0.00000 -0.00001 -0.00001 2.61005 R44 2.04226 0.00000 0.00000 0.00000 0.00001 2.04226 R45 2.61170 -0.00000 0.00002 -0.00001 0.00001 2.61170 R46 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 R47 2.64347 0.00000 -0.00002 0.00001 -0.00001 2.64347 R48 2.04137 0.00000 -0.00000 0.00001 0.00001 2.04137 R49 2.64120 -0.00000 -0.00001 -0.00000 -0.00001 2.64118 R50 2.04160 0.00000 -0.00001 0.00001 0.00000 2.04160 R51 2.69648 0.00000 0.00002 -0.00001 0.00001 2.69649 A1 1.55982 0.00000 0.00000 0.00001 0.00001 1.55983 A2 1.86513 0.00001 -0.00001 0.00006 0.00005 1.86518 A3 2.09283 0.00001 -0.00003 0.00006 0.00003 2.09286 A4 1.91256 -0.00000 0.00000 -0.00002 -0.00002 1.91254 A5 2.26888 -0.00001 0.00002 -0.00006 -0.00004 2.26884 A6 1.95403 -0.00001 -0.00000 -0.00002 -0.00002 1.95401 A7 1.79010 0.00001 -0.00002 0.00003 0.00001 1.79011 A8 1.79137 0.00002 -0.00002 0.00005 0.00003 1.79139 A9 1.87187 0.00001 0.00002 0.00006 0.00008 1.87195 A10 1.89708 0.00001 -0.00004 0.00006 0.00001 1.89710 A11 1.92976 -0.00001 -0.00005 0.00004 -0.00001 1.92975 A12 1.92147 -0.00002 -0.00003 -0.00007 -0.00010 1.92136 A13 1.91151 0.00001 -0.00001 0.00005 0.00004 1.91155 A14 1.93123 0.00000 0.00011 -0.00013 -0.00002 1.93121 A15 1.93840 0.00000 0.00003 -0.00000 0.00003 1.93843 A16 1.94771 -0.00000 0.00002 0.00000 0.00002 1.94773 A17 1.85398 0.00001 -0.00005 0.00004 -0.00001 1.85397 A18 1.92307 0.00001 0.00002 0.00003 0.00005 1.92312 A19 1.91395 -0.00000 0.00003 -0.00003 -0.00000 1.91395 A20 1.88457 -0.00001 -0.00005 -0.00005 -0.00010 1.88447 A21 1.92868 0.00001 0.00001 0.00000 0.00002 1.92870 A22 1.90200 -0.00001 -0.00001 0.00002 0.00001 1.90201 A23 1.88108 0.00000 0.00000 0.00000 0.00001 1.88109 A24 1.89021 0.00000 -0.00011 0.00005 -0.00006 1.89015 A25 1.95419 -0.00001 0.00010 -0.00012 -0.00002 1.95416 A26 1.90713 0.00000 0.00001 0.00005 0.00005 1.90718 A27 2.13876 0.00000 -0.00000 -0.00005 -0.00005 2.13871 A28 2.11073 -0.00001 0.00001 0.00003 0.00003 2.11076 A29 2.03370 0.00000 -0.00000 0.00002 0.00002 2.03371 A30 1.91596 -0.00000 -0.00002 -0.00001 -0.00003 1.91593 A31 1.93014 -0.00000 0.00002 -0.00003 -0.00001 1.93012 A32 1.92194 0.00000 0.00001 0.00002 0.00004 1.92197 A33 1.90195 0.00000 -0.00002 -0.00000 -0.00003 1.90192 A34 1.89813 0.00000 0.00001 0.00002 0.00003 1.89816 A35 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A36 1.98668 0.00001 0.00001 0.00003 0.00003 1.98671 A37 2.11773 -0.00002 -0.00007 -0.00006 -0.00013 2.11760 A38 2.17876 0.00002 0.00006 0.00003 0.00009 2.17885 A39 2.07521 0.00001 -0.00001 -0.00000 -0.00002 2.07519 A40 2.04802 0.00000 -0.00001 0.00003 0.00003 2.04805 A41 2.15992 -0.00001 0.00002 -0.00003 -0.00001 2.15992 A42 2.12917 0.00000 -0.00001 0.00000 -0.00001 2.12916 A43 2.05910 -0.00000 0.00001 -0.00001 0.00000 2.05910 A44 2.09490 -0.00000 0.00000 0.00001 0.00001 2.09491 A45 1.99987 0.00001 -0.00002 0.00003 0.00001 1.99988 A46 2.07476 -0.00001 -0.00000 -0.00003 -0.00003 2.07472 A47 2.20855 0.00000 0.00003 -0.00000 0.00002 2.20858 A48 2.04411 0.00000 -0.00002 0.00001 -0.00001 2.04410 A49 2.11372 -0.00000 -0.00001 0.00000 -0.00000 2.11372 A50 2.12535 -0.00000 0.00003 -0.00001 0.00001 2.12536 A51 2.06720 -0.00000 0.00001 -0.00001 -0.00000 2.06719 A52 2.12257 0.00000 -0.00000 0.00002 0.00001 2.12258 A53 2.09342 -0.00000 -0.00001 -0.00001 -0.00001 2.09341 A54 1.92635 -0.00001 0.00001 -0.00001 0.00000 1.92635 A55 2.14106 0.00002 0.00000 0.00007 0.00007 2.14113 A56 2.21577 -0.00001 -0.00002 -0.00005 -0.00007 2.21570 A57 1.92435 -0.00001 0.00001 -0.00004 -0.00002 1.92433 A58 2.10778 0.00001 -0.00003 0.00005 0.00002 2.10779 A59 2.25106 0.00000 0.00001 -0.00001 0.00001 2.25106 A60 2.06746 -0.00001 0.00001 -0.00002 -0.00001 2.06745 A61 2.08345 0.00000 -0.00002 0.00001 -0.00001 2.08345 A62 2.13227 0.00000 0.00001 0.00000 0.00001 2.13229 A63 2.12465 0.00000 0.00002 0.00000 0.00002 2.12467 A64 2.08363 -0.00000 0.00001 -0.00002 -0.00001 2.08362 A65 2.07492 0.00000 -0.00003 0.00002 -0.00001 2.07490 A66 2.00418 -0.00001 0.00002 -0.00004 -0.00002 2.00417 A67 2.12309 0.00000 0.00001 -0.00000 0.00001 2.12309 A68 2.15590 0.00001 -0.00003 0.00004 0.00001 2.15591 A69 2.10848 -0.00000 0.00001 -0.00000 0.00001 2.10849 A70 2.09934 -0.00000 0.00002 -0.00000 0.00002 2.09935 A71 2.07535 0.00000 -0.00003 0.00001 -0.00003 2.07532 A72 2.10860 -0.00000 0.00002 -0.00003 -0.00001 2.10859 A73 2.07303 -0.00000 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3.13221 0.00000 -0.00002 0.00010 0.00008 3.13229 D26 0.01733 -0.00001 0.00004 -0.00024 -0.00020 0.01713 D27 -3.13030 -0.00000 -0.00001 -0.00001 -0.00002 -3.13032 D28 -0.00811 0.00000 -0.00001 0.00000 -0.00001 -0.00811 D29 3.13889 0.00000 -0.00002 0.00014 0.00012 3.13901 D30 -0.92101 0.00000 0.00042 0.00001 0.00043 -0.92057 D31 1.23226 0.00001 0.00049 0.00005 0.00054 1.23279 D32 -3.00111 0.00000 0.00040 0.00002 0.00042 -3.00069 D33 -2.98218 -0.00000 0.00048 -0.00006 0.00043 -2.98175 D34 -0.82892 0.00001 0.00054 -0.00001 0.00053 -0.82839 D35 1.22090 -0.00000 0.00046 -0.00004 0.00042 1.22132 D36 1.17382 -0.00000 0.00037 0.00012 0.00049 1.17431 D37 -2.95610 0.00001 0.00044 0.00016 0.00060 -2.95551 D38 -0.90628 -0.00000 0.00035 0.00013 0.00048 -0.90580 D39 1.28879 -0.00001 -0.00024 -0.00002 -0.00026 1.28854 D40 -0.79336 -0.00001 -0.00017 -0.00008 -0.00024 -0.79361 D41 -2.89728 -0.00000 -0.00016 -0.00009 -0.00025 -2.89753 D42 -2.94883 -0.00001 -0.00026 0.00005 -0.00021 -2.94904 D43 1.25220 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0.00000 -0.00005 0.00021 0.00016 1.07139 D62 -1.02345 0.00000 -0.00007 0.00021 0.00014 -1.02330 D63 1.84657 -0.00000 0.00077 -0.00009 0.00068 1.84725 D64 -1.28809 0.00000 0.00077 0.00008 0.00085 -1.28724 D65 -2.27468 0.00000 0.00084 -0.00006 0.00077 -2.27391 D66 0.87385 0.00000 0.00084 0.00010 0.00094 0.87479 D67 -0.18471 -0.00000 0.00085 -0.00011 0.00074 -0.18397 D68 2.96382 0.00000 0.00085 0.00006 0.00091 2.96473 D69 0.00605 -0.00000 -0.00000 -0.00010 -0.00011 0.00594 D70 3.13936 -0.00000 0.00005 -0.00010 -0.00006 3.13930 D71 -3.13611 0.00000 -0.00007 0.00003 -0.00004 -3.13615 D72 -0.00281 0.00000 -0.00002 0.00003 0.00001 -0.00279 D73 -3.14122 0.00000 -0.00004 0.00010 0.00006 -3.14116 D74 0.00697 0.00000 -0.00004 0.00012 0.00008 0.00705 D75 0.00094 -0.00000 0.00002 -0.00003 -0.00001 0.00093 D76 -3.13406 -0.00000 0.00002 -0.00001 0.00001 -3.13405 D77 3.13607 -0.00000 0.00005 -0.00002 0.00003 3.13610 D78 -0.00256 -0.00000 0.00005 -0.00001 0.00003 -0.00253 D79 0.00265 -0.00000 -0.00000 -0.00002 -0.00002 0.00262 D80 -3.13599 -0.00000 -0.00000 -0.00001 -0.00002 -3.13601 D81 0.00093 0.00000 -0.00001 0.00002 0.00001 0.00094 D82 -3.14071 -0.00000 0.00000 -0.00002 -0.00002 -3.14072 D83 3.13579 0.00000 -0.00001 0.00000 -0.00001 3.13578 D84 -0.00585 -0.00000 0.00000 -0.00004 -0.00003 -0.00588 D85 0.00385 -0.00000 -0.00001 -0.00023 -0.00024 0.00361 D86 -3.13829 0.00000 -0.00018 0.00003 -0.00015 -3.13844 D87 -3.14088 -0.00000 0.00010 -0.00014 -0.00003 -3.14091 D88 0.00017 0.00000 -0.00007 0.00012 0.00005 0.00022 D89 -3.05704 -0.00000 -0.00158 0.00006 -0.00152 -3.05856 D90 0.08438 -0.00000 -0.00158 0.00002 -0.00155 0.08282 D91 0.08781 -0.00000 -0.00169 -0.00004 -0.00174 0.08607 D92 -3.05396 -0.00000 -0.00169 -0.00007 -0.00176 -3.05573 D93 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 -0.00059 0.00000 0.00002 0.00001 0.00003 -0.00056 D95 -0.00285 0.00000 0.00000 -0.00001 -0.00000 -0.00285 D96 3.13803 0.00000 0.00002 0.00000 0.00002 3.13805 D97 3.13975 -0.00000 0.00001 -0.00000 0.00000 3.13975 D98 -0.00112 -0.00000 -0.00001 -0.00001 -0.00002 -0.00114 D99 -0.00180 0.00000 -0.00001 0.00004 0.00003 -0.00177 D100 3.14052 0.00000 -0.00002 0.00003 0.00001 3.14052 D101 -3.13895 -0.00000 -0.00008 -0.00002 -0.00010 -3.13905 D102 0.00912 -0.00000 -0.00018 -0.00002 -0.00020 0.00892 D103 0.00282 -0.00000 -0.00009 0.00002 -0.00007 0.00275 D104 -3.13230 -0.00000 -0.00019 0.00002 -0.00017 -3.13247 D105 3.13985 0.00000 0.00006 0.00002 0.00008 3.13993 D106 0.00012 0.00000 0.00007 0.00001 0.00008 0.00019 D107 -0.00192 0.00000 0.00007 -0.00001 0.00006 -0.00186 D108 3.14154 -0.00000 0.00007 -0.00003 0.00005 3.14158 D109 -0.00193 -0.00000 0.00005 -0.00002 0.00003 -0.00190 D110 -3.14017 0.00000 -0.00001 -0.00000 -0.00001 -3.14018 D111 3.13327 -0.00000 0.00015 -0.00002 0.00013 3.13340 D112 -0.00496 0.00000 0.00009 -0.00000 0.00009 -0.00487 D113 0.00014 0.00000 -0.00001 0.00001 -0.00000 0.00014 D114 -3.14071 -0.00000 -0.00003 0.00000 -0.00003 -3.14074 D115 3.13984 0.00000 -0.00001 0.00002 0.00001 3.13985 D116 -0.00101 0.00000 -0.00003 0.00002 -0.00002 -0.00103 D117 0.00011 0.00000 0.00001 0.00001 0.00002 0.00013 D118 -3.13992 0.00000 -0.00002 0.00004 0.00002 -3.13990 D119 3.13836 0.00000 0.00007 -0.00001 0.00007 3.13842 D120 -0.00167 0.00000 0.00004 0.00002 0.00006 -0.00161 D121 0.00078 -0.00000 -0.00003 -0.00000 -0.00004 0.00074 D122 3.14081 -0.00000 0.00000 -0.00003 -0.00003 3.14078 D123 -3.14155 -0.00000 -0.00001 0.00000 -0.00001 -3.14156 D124 -0.00152 -0.00000 0.00002 -0.00003 -0.00001 -0.00153 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005281 0.000006 NO RMS Displacement 0.001231 0.000004 NO Predicted change in Energy=-6.529101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743561 -1.570566 2.601984 2 9 0 -3.556405 -0.945227 1.733562 3 9 0 -6.924449 -0.956097 -1.506715 4 8 0 -0.782147 0.315497 -1.214362 5 7 0 -2.183205 1.986145 0.809994 6 7 0 1.563012 -1.044162 0.236944 7 7 0 -1.974674 2.727525 -0.298890 8 7 0 -3.796449 3.457913 0.804796 9 7 0 8.658369 0.775317 -1.744873 10 6 0 -1.502724 -0.184644 -0.115685 11 6 0 -0.864270 -1.546743 0.272690 12 6 0 -1.375754 0.813235 1.054903 13 6 0 -2.968225 -0.395518 -0.486704 14 6 0 -0.773823 -2.474437 -0.935569 15 6 0 0.491345 -1.365431 0.888704 16 6 0 -3.929256 -0.768207 0.445624 17 6 0 -3.407369 -0.220436 -1.796173 18 6 0 2.655739 -0.935454 1.065466 19 6 0 -5.260778 -0.963053 0.138522 20 6 0 -4.734649 -0.405817 -2.157697 21 6 0 -3.278110 2.425082 1.443986 22 6 0 2.396085 -1.184274 2.385872 23 6 0 -5.638227 -0.774234 -1.178841 24 6 0 3.952211 -0.572948 0.483733 25 6 0 -2.967192 3.597157 -0.253870 26 6 0 5.120536 -0.541179 1.252422 27 6 0 4.028444 -0.249811 -0.874865 28 6 0 6.331167 -0.194096 0.685362 29 6 0 5.234511 0.097952 -1.453257 30 6 0 6.394643 0.128135 -0.674400 31 6 0 7.643489 0.485309 -1.265089 32 1 0 -1.519620 -1.986955 1.025048 33 1 0 -0.332404 1.112597 1.137142 34 1 0 -1.699101 0.378763 1.995722 35 1 0 -0.098003 -2.051321 -1.674294 36 1 0 -1.754387 -2.609195 -1.389023 37 1 0 -0.395043 -3.448707 -0.632086 38 1 0 -1.020489 1.253073 -1.304606 39 1 0 -2.678876 0.062222 -2.541178 40 1 0 -5.972149 -1.247536 0.898113 41 1 0 -5.068425 -0.269146 -3.175253 42 1 0 -3.646391 1.972788 2.349527 43 1 0 3.070617 -1.162497 3.224254 44 1 0 -3.088333 4.355890 -1.008596 45 1 0 5.089117 -0.794920 2.302461 46 1 0 3.125669 -0.274899 -1.466509 47 1 0 7.228937 -0.173305 1.285788 48 1 0 5.285074 0.347036 -2.503304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431130 0.000000 3 F 8.721087 4.673674 0.000000 4 O 4.522114 4.239834 6.279355 0.000000 5 N 4.942406 3.366244 6.041798 2.975239 0.000000 6 N 2.557737 5.334613 8.665166 3.074855 4.852349 7 N 5.854696 4.485738 6.287145 2.842199 1.350094 8 N 7.009078 4.506425 5.883107 4.799770 2.183731 9 N 9.329659 12.816415 15.680521 9.466585 11.204160 10 C 3.788442 2.866323 5.650240 1.405868 2.456067 11 C 2.830424 3.121468 6.343573 2.384535 3.809145 12 C 3.545062 2.882361 6.362424 2.397849 1.444879 13 C 4.969717 2.361719 4.123879 2.411217 2.823120 14 C 3.953950 4.147952 6.360957 2.803841 4.993009 15 C 1.743852 4.156277 7.803820 2.978286 4.288646 16 C 5.208540 1.352456 3.580239 3.719444 3.281450 17 C 6.196520 3.606461 3.604835 2.741810 3.627628 18 C 2.533907 6.247975 9.919504 4.310633 5.658303 19 C 6.518420 2.334385 2.339799 4.850064 4.315101 20 C 7.349965 4.101355 2.349854 4.127038 4.586779 21 C 5.786190 3.394155 5.782283 4.212718 1.339189 22 C 1.710778 5.992895 10.103299 5.031119 5.788337 23 C 7.460295 3.584036 1.339755 4.976976 4.848952 24 C 3.972112 7.621023 11.063925 5.107544 6.655730 25 C 6.973590 4.993027 6.161301 4.057864 2.083699 26 C 4.694558 8.699659 12.363926 6.454501 7.741301 27 C 4.962190 8.050927 10.993814 4.855575 6.813430 28 C 6.065432 9.971310 13.457237 7.380236 8.789967 29 C 6.276748 9.408732 12.204679 6.025327 7.981860 30 C 6.749445 10.294355 13.389045 7.199512 8.901410 31 C 8.172508 11.682294 14.641068 8.427500 10.154920 32 H 2.789641 2.394929 6.056788 3.295468 4.033872 33 H 3.240806 3.870987 7.397603 2.523333 2.072578 34 H 3.183400 2.295922 6.430644 3.339079 2.055233 35 H 4.384737 4.979706 6.915776 2.506276 5.178889 36 H 4.821476 3.970717 5.429192 3.087002 5.112408 37 H 3.909353 4.675245 7.043525 3.828593 5.900402 38 H 5.132861 4.527015 6.306982 0.971597 2.522070 39 H 6.389929 4.478662 4.486868 2.328555 3.895834 40 H 6.936013 2.573942 2.602886 5.817366 4.982023 41 H 8.297551 5.180710 2.588580 4.749640 5.412304 42 H 5.647191 2.983676 5.847617 4.863313 2.123971 43 H 2.443139 6.796086 11.060109 6.060492 6.583710 44 H 7.927331 5.986682 6.571233 4.656781 3.121252 45 H 4.424386 8.665523 12.604030 6.933455 7.927701 46 H 4.889359 7.439080 10.073258 3.960199 6.203139 47 H 6.763491 10.822198 14.447463 8.406375 9.668403 48 H 7.096936 9.889020 12.319245 6.202703 8.333055 6 7 8 9 10 6 N 0.000000 7 N 5.198843 0.000000 8 N 7.022460 2.251766 0.000000 9 N 7.588293 10.907044 12.993061 0.000000 10 C 3.203413 2.955848 4.401895 10.335550 0.000000 11 C 2.479025 4.452985 5.824722 10.007157 1.553632 12 C 3.571460 2.419911 3.593972 10.417477 1.543425 13 C 4.634277 3.282655 4.147633 11.752938 1.526374 14 C 2.980146 5.376599 6.881708 10.009102 2.539027 15 C 1.294788 4.923812 6.454213 8.844140 2.525741 16 C 5.503155 4.073676 4.243433 12.869695 2.558060 17 C 5.432935 3.603463 4.521799 12.106866 2.540275 18 C 1.375616 6.059671 7.810272 6.845167 4.387670 19 C 6.824982 4.960864 4.704584 14.153154 3.846233 20 C 6.767741 4.570608 4.958325 13.451336 3.829370 21 C 6.076929 2.197279 1.320598 12.464754 3.520687 22 C 2.309012 6.450865 7.899188 7.753661 4.738961 23 C 7.344056 5.143759 5.023746 14.391462 4.310488 24 C 2.447697 6.828879 8.740289 5.378887 5.501490 25 C 6.504267 1.320371 1.351972 12.055686 4.057806 26 C 3.733653 7.964484 9.782930 4.820083 6.772474 27 C 2.818770 6.725600 8.820284 4.821205 5.583405 28 C 4.864051 8.859550 10.766617 3.501667 7.874745 29 C 4.200132 7.760126 9.896785 3.502381 6.874539 30 C 5.054650 8.771733 10.822837 2.586351 7.923282 31 C 6.447293 9.923212 11.999707 1.159430 9.242466 32 H 3.318522 4.917949 5.905849 10.903856 2.133045 33 H 3.009081 2.714265 4.196495 9.447422 2.149897 34 H 3.969811 3.295128 3.911308 11.019369 2.194090 35 H 2.725101 5.315168 7.083505 9.201572 2.808378 36 H 4.012261 5.451376 6.767027 10.954773 2.750122 37 H 3.220408 6.383738 7.831704 10.052111 3.485360 38 H 3.785254 2.023844 4.125148 9.700639 1.926945 39 H 5.189958 3.553533 4.896450 11.387526 2.706898 40 H 7.566846 5.763136 5.184942 15.004312 4.704602 41 H 7.497980 5.179266 5.599078 13.840585 4.699184 42 H 6.379880 3.221549 2.148094 13.023255 3.914983 43 H 3.348267 7.280095 8.623140 7.724657 5.746897 44 H 7.235118 2.096542 2.143871 12.302342 4.891615 45 H 4.094129 8.310944 9.964078 5.620153 7.047852 46 H 2.436270 6.032528 8.185868 5.638369 4.822333 47 H 5.827621 9.779186 11.617927 3.482538 8.843424 48 H 4.826813 7.951736 10.153577 3.483930 7.215095 11 12 13 14 15 11 C 0.000000 12 C 2.538301 0.000000 13 C 2.515676 2.524599 0.000000 14 C 1.526003 3.890127 3.055943 0.000000 15 C 1.500014 2.874068 3.847221 2.481636 0.000000 16 C 3.167044 3.064727 1.389860 3.843914 4.482713 17 C 3.536473 3.650284 1.392197 3.571656 4.870273 18 C 3.659595 4.394424 5.859159 4.258463 2.213759 19 C 4.437113 4.369023 2.443113 4.854968 5.814774 20 C 4.710448 4.805108 2.431579 4.632594 6.124739 21 C 4.793115 2.523567 3.432110 5.994916 5.374488 22 C 3.902158 4.470827 6.135931 4.769152 2.429478 23 C 5.049196 5.067380 2.784131 5.158711 6.495838 24 C 4.918466 5.534885 6.990399 5.288240 3.573461 25 C 5.582048 3.463493 3.999459 6.491521 6.155830 26 C 6.147271 6.638919 8.274892 6.577861 4.716046 27 C 5.190141 5.836045 7.008943 5.292864 4.106805 28 C 7.333095 7.781254 9.375128 7.635985 5.959606 29 C 6.548209 7.106202 8.274214 6.556315 5.488524 30 C 7.509595 7.989927 9.379379 7.630760 6.286729 31 C 8.881214 9.318619 10.676621 8.928596 7.695273 32 H 1.090557 2.804042 2.629928 2.153572 2.109233 33 H 2.846445 1.088559 3.443667 4.166269 2.623149 34 H 2.715393 1.085568 2.893550 4.193967 3.010940 35 H 2.152327 4.157746 3.519976 1.086956 2.717856 36 H 2.163886 4.222460 2.681035 1.088709 3.431953 37 H 2.157837 4.687417 3.995543 1.088476 2.727366 38 H 3.217334 2.426305 2.679644 3.753846 3.735347 39 H 3.714757 3.897941 2.124644 3.555538 4.883911 40 H 5.154716 5.039662 3.415729 5.647147 6.464576 41 H 5.585292 5.718530 3.413958 5.321946 6.973424 42 H 4.943738 2.859441 3.756725 6.230675 5.513490 43 H 4.933833 5.327271 7.129311 5.814209 3.485486 44 H 6.436554 4.443125 4.781493 7.212188 7.010518 45 H 6.334668 6.777693 8.535791 6.905047 4.843933 46 H 4.534536 5.272985 6.173340 4.508426 3.698101 47 H 8.271197 8.664137 10.352450 8.618225 6.853757 48 H 7.007636 7.566030 8.528482 6.865037 6.117033 16 17 18 19 20 16 C 0.000000 17 C 2.366025 0.000000 18 C 6.616218 6.742516 0.000000 19 C 1.380299 2.780225 7.970648 0.000000 20 C 2.749047 1.388069 8.080045 2.420732 0.000000 21 C 3.408491 4.184985 6.829864 4.136987 4.807038 22 C 6.629300 7.217934 1.368505 7.982923 8.491017 23 C 2.357860 2.380025 8.593764 1.383317 1.382152 24 C 7.883978 7.712695 1.466514 9.227704 9.081113 25 C 4.524518 4.140830 7.341837 5.119572 4.772029 26 C 9.088521 9.062118 2.503124 10.449422 10.429377 27 C 8.083156 7.492729 2.473723 9.371515 8.857866 28 C 10.279269 10.049767 3.768669 11.630285 11.427165 29 C 9.398436 8.654540 3.749928 10.668204 10.006706 30 C 10.423089 9.872149 4.258845 11.734580 11.240392 31 C 11.765470 11.086100 5.685746 13.060933 12.442233 32 H 2.761780 3.826680 4.305916 3.978764 4.792314 33 H 4.117398 4.453844 3.623348 5.440076 5.704499 34 H 2.948209 4.201868 4.642971 4.234998 5.203942 35 H 4.562777 3.784032 4.041602 5.578967 4.943667 36 H 3.388986 2.933307 5.317438 4.163887 3.785194 37 H 4.564779 4.566284 4.301790 5.517943 5.515329 38 H 3.950924 2.847817 4.890966 4.997387 4.156280 39 H 3.342760 1.079644 6.516238 3.859819 2.142970 40 H 2.146605 3.859042 8.635152 1.078869 3.402627 41 H 3.828514 2.159477 8.836876 3.391108 1.079586 42 H 3.349314 4.696189 7.058578 4.014218 5.211250 43 H 7.541516 8.249635 2.209986 8.886712 9.511053 44 H 5.392427 4.654548 8.080496 5.858886 5.167653 45 H 9.207584 9.450879 2.733355 10.575028 10.795868 46 H 7.326089 6.541578 2.658583 8.566340 7.891735 47 H 11.205581 11.073921 4.641503 12.567135 12.451467 48 H 9.738779 8.739601 4.614574 10.950368 10.053908 21 22 23 24 25 21 C 0.000000 22 C 6.790514 0.000000 23 C 4.762877 8.799175 0.000000 24 C 7.885925 2.532466 9.735562 0.000000 25 C 2.086420 7.654741 5.205675 8.112458 0.000000 26 C 8.909133 3.020086 11.032513 1.398884 9.209022 27 C 8.118980 3.764336 9.685656 1.398576 8.007728 28 C 9.988684 4.399667 12.127581 2.417357 10.085398 29 C 9.288394 4.943651 10.911115 2.417918 8.997271 30 C 10.164924 5.203475 12.077197 2.792537 9.992743 31 C 11.418543 6.606987 13.341584 4.219457 11.103726 32 H 4.768004 4.222426 4.826049 5.677445 5.908757 33 H 3.239437 3.778835 6.088979 4.650369 3.879441 34 H 2.642934 4.400665 5.188831 5.926989 4.126352 35 H 6.314660 4.843263 5.707057 4.821505 6.492700 36 H 5.974246 5.788493 4.300636 6.341828 6.424817 37 H 6.864659 4.693199 5.911238 5.330446 7.510207 38 H 3.745026 5.588674 5.044729 5.591088 3.223109 39 H 4.671586 7.182256 3.363537 7.316068 4.220268 40 H 4.587367 8.499692 2.156214 9.955888 5.816174 41 H 5.639279 9.353207 2.136691 9.739218 5.281852 42 H 1.077128 6.817615 4.895193 8.228044 3.142859 43 H 7.506424 1.076267 9.766368 2.938577 8.438412 44 H 3.127170 8.502627 5.731414 8.722944 1.077015 45 H 9.006435 2.722311 11.278111 2.156293 9.525192 46 H 7.534538 4.024935 8.782822 2.139029 7.320265 47 H 10.824725 5.058528 13.114855 3.397048 10.979434 48 H 9.655438 5.881769 11.060287 3.397834 9.150034 26 27 28 29 30 26 C 0.000000 27 C 2.408923 0.000000 28 C 1.381178 2.782076 0.000000 29 C 2.782477 1.382055 2.421082 0.000000 30 C 2.404989 2.404564 1.398862 1.397654 0.000000 31 C 3.709020 3.709613 2.447047 2.447168 1.426921 32 H 6.799533 6.116237 8.060062 7.490469 8.366439 33 H 5.699370 4.992125 6.805493 6.223360 7.035909 34 H 6.921433 6.437402 8.156618 7.749147 8.526492 35 H 6.170847 4.572974 7.095879 5.753603 6.921292 36 H 7.649738 6.266752 8.689763 7.495163 8.626144 37 H 6.513578 5.464349 7.587494 6.704102 7.674335 38 H 6.889842 5.285363 7.752492 6.362501 7.526409 39 H 8.694040 6.918244 9.573773 7.987899 9.263798 40 H 11.120797 10.205427 12.350165 11.529462 12.542042 41 H 11.112752 9.383240 12.035809 10.452298 11.739422 42 H 9.186005 8.616248 10.344878 9.841066 10.647499 43 H 2.911413 4.307343 4.244404 5.305684 5.283407 44 H 9.822373 8.478141 10.597115 9.359353 10.388091 45 H 1.080719 3.393754 2.125721 3.863131 3.379073 46 H 3.382748 1.079664 3.861644 2.141590 3.387634 47 H 2.140513 3.862309 1.080247 3.399071 2.151570 48 H 3.862832 2.141765 3.399224 1.080369 2.150337 31 32 33 34 35 31 C 0.000000 32 H 9.763165 0.000000 33 H 8.353387 3.321035 0.000000 34 H 9.895870 2.563405 1.773001 0.000000 35 H 8.156755 3.051489 4.239044 4.683786 0.000000 36 H 9.895019 2.504004 4.717551 4.515247 1.770935 37 H 8.971910 2.479413 4.892810 4.822393 1.768366 38 H 8.698020 4.021717 2.540735 3.480963 3.450604 39 H 10.409545 4.273286 4.487678 4.652271 3.446659 40 H 13.894884 4.515292 6.118340 4.701971 6.462889 41 H 12.876751 5.760853 6.552547 6.205733 5.489456 42 H 11.947361 4.685826 3.632123 2.541265 6.706388 43 H 6.616693 5.156211 4.594849 5.160909 5.901350 44 H 11.411363 6.843117 4.766370 5.174305 7.101942 45 H 4.570691 6.835798 5.864254 6.895761 6.655775 46 H 4.585759 5.542356 4.545593 5.974339 3.686586 47 H 2.666946 8.938376 7.671344 8.973218 8.122382 48 H 2.667287 8.012530 6.737580 8.307884 5.951209 36 37 38 39 40 36 H 0.000000 37 H 1.767923 0.000000 38 H 3.932283 4.790637 0.000000 39 H 3.052640 4.602951 2.386940 0.000000 40 H 4.987446 6.187954 5.968580 4.938607 0.000000 41 H 4.432753 6.198211 4.711927 2.494354 4.285590 42 H 6.208945 6.989555 4.556977 5.339039 4.229212 43 H 6.830514 5.666472 6.563741 8.233882 9.337546 44 H 7.101869 8.264823 3.740464 4.577340 6.584095 45 H 7.984497 6.762407 7.384612 9.194413 11.159240 46 H 5.410166 4.812975 4.421713 5.912809 9.450278 47 H 9.684435 8.516546 8.763431 10.623836 13.250393 48 H 7.715888 7.083279 6.482122 7.969131 11.867491 41 42 43 44 45 41 H 0.000000 42 H 6.129571 0.000000 43 H 10.392101 7.464138 0.000000 44 H 5.477784 4.155429 9.289902 0.000000 45 H 11.552378 9.163597 2.249257 10.215901 0.000000 46 H 8.370366 8.091664 4.774318 7.763228 4.281434 47 H 13.081865 11.135978 4.693376 11.498864 2.449257 48 H 10.393562 10.293886 6.323561 9.403138 4.943464 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.474828 4.290289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897970 0.0621404 0.0603738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9325376670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8927173478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000013 -0.000023 0.000092 Rot= 1.000000 -0.000051 -0.000002 -0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1454 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2580. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681462 A.U. after 7 cycles NFock= 7 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 -0.000003680 -0.000017273 -0.000024468 2 9 -0.000012994 -0.000000760 -0.000008948 3 9 -0.000004270 -0.000000990 0.000001206 4 8 -0.000008570 -0.000002063 -0.000007696 5 7 0.000028303 0.000027290 0.000029642 6 7 0.000018847 -0.000006882 -0.000004198 7 7 -0.000015051 -0.000011656 -0.000016105 8 7 0.000008420 0.000002703 0.000003367 9 7 0.000000788 0.000001630 -0.000004301 10 6 0.000006270 -0.000016362 0.000004205 11 6 -0.000004827 0.000016634 0.000011139 12 6 -0.000005712 0.000008914 0.000009418 13 6 -0.000001907 0.000005733 -0.000031000 14 6 0.000003555 -0.000006322 -0.000009467 15 6 -0.000006317 0.000010074 0.000019410 16 6 -0.000013720 -0.000013071 0.000027392 17 6 0.000013955 0.000004088 0.000017550 18 6 -0.000018214 -0.000006882 -0.000007038 19 6 0.000013702 0.000000171 0.000009283 20 6 -0.000016087 -0.000002856 0.000001204 21 6 -0.000013525 -0.000044336 -0.000007238 22 6 0.000009990 0.000006999 0.000011155 23 6 0.000010426 0.000005443 -0.000018969 24 6 0.000008672 -0.000001117 0.000001600 25 6 -0.000004009 0.000013437 0.000010211 26 6 0.000004644 0.000000614 0.000001052 27 6 -0.000000763 0.000006380 -0.000013361 28 6 -0.000001677 -0.000001884 0.000007226 29 6 -0.000001806 0.000002300 0.000002235 30 6 0.000001673 0.000001180 -0.000008768 31 6 -0.000005451 0.000010452 0.000010185 32 1 0.000009389 -0.000008499 -0.000007659 33 1 -0.000002518 0.000000332 0.000005110 34 1 0.000000657 -0.000005817 -0.000008299 35 1 0.000000286 0.000001948 -0.000003130 36 1 0.000000855 0.000003360 -0.000002329 37 1 -0.000001110 0.000001971 -0.000005141 38 1 -0.000001218 0.000001633 0.000002639 39 1 0.000000502 0.000002989 -0.000000389 40 1 -0.000001565 -0.000004018 -0.000001611 41 1 -0.000000111 0.000003655 -0.000000492 42 1 -0.000000691 0.000001684 0.000006886 43 1 0.000001567 0.000000256 -0.000003020 44 1 0.000001794 0.000000476 0.000003867 45 1 0.000000043 -0.000000671 -0.000001756 46 1 0.000001944 0.000002860 0.000001052 47 1 0.000000668 0.000000665 0.000000025 48 1 -0.000001157 0.000005583 -0.000001679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044336 RMS 0.000010104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028200 RMS 0.000005292 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.46D-08 DEPred=-6.53D-08 R= 6.83D-01 Trust test= 6.83D-01 RLast= 4.49D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00081 0.00225 0.00427 0.00596 0.00713 Eigenvalues --- 0.00854 0.01090 0.01341 0.01588 0.01635 Eigenvalues --- 0.01760 0.01823 0.01850 0.02061 0.02109 Eigenvalues --- 0.02117 0.02180 0.02186 0.02195 0.02222 Eigenvalues --- 0.02225 0.02230 0.02241 0.02255 0.02260 Eigenvalues --- 0.02284 0.02292 0.02315 0.02319 0.02332 Eigenvalues --- 0.02433 0.02507 0.02530 0.02566 0.02995 Eigenvalues --- 0.03802 0.03960 0.04867 0.05117 0.05183 Eigenvalues --- 0.05533 0.05671 0.05749 0.05993 0.06095 Eigenvalues --- 0.06627 0.07899 0.08389 0.09200 0.12945 Eigenvalues --- 0.15286 0.15592 0.15969 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16017 0.16037 0.16068 0.16566 0.16825 Eigenvalues --- 0.18055 0.19103 0.20147 0.22012 0.22437 Eigenvalues --- 0.22698 0.22751 0.23194 0.23555 0.23934 Eigenvalues --- 0.24275 0.24589 0.24763 0.24967 0.25025 Eigenvalues --- 0.25068 0.25134 0.25434 0.25967 0.26790 Eigenvalues --- 0.27668 0.28346 0.29340 0.29655 0.30483 Eigenvalues --- 0.31320 0.32578 0.33346 0.34434 0.34942 Eigenvalues --- 0.34966 0.35024 0.35166 0.35266 0.35816 Eigenvalues --- 0.35924 0.35935 0.35940 0.36023 0.36059 Eigenvalues --- 0.36141 0.36269 0.36345 0.36470 0.36503 Eigenvalues --- 0.37717 0.40609 0.41492 0.42160 0.42898 Eigenvalues --- 0.43449 0.45012 0.45950 0.46453 0.47046 Eigenvalues --- 0.47357 0.47541 0.48006 0.48073 0.48315 Eigenvalues --- 0.48808 0.49406 0.50035 0.52318 0.52966 Eigenvalues --- 0.53339 0.54209 0.55798 0.57391 0.60911 Eigenvalues --- 0.64400 0.65829 1.28355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.83570234D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75983 0.44073 -0.04987 -0.29007 0.00100 RFO-DIIS coefs: 0.13160 0.02301 -0.01624 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025868 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29540 -0.00002 -0.00005 -0.00002 -0.00007 3.29534 R2 3.23290 0.00001 0.00001 0.00001 0.00001 3.23292 R3 2.55577 -0.00001 -0.00000 -0.00002 -0.00002 2.55575 R4 2.53177 0.00000 0.00001 -0.00000 0.00001 2.53178 R5 2.65671 0.00000 0.00000 0.00001 0.00001 2.65672 R6 1.83605 0.00000 0.00001 -0.00000 0.00000 1.83606 R7 2.55131 0.00001 0.00001 0.00001 0.00002 2.55133 R8 2.73043 -0.00001 0.00002 -0.00002 0.00000 2.73043 R9 2.53070 -0.00001 -0.00001 -0.00000 -0.00001 2.53069 R10 2.44679 0.00001 0.00000 0.00001 0.00002 2.44681 R11 2.59954 -0.00001 -0.00001 -0.00001 -0.00002 2.59952 R12 2.49514 0.00000 -0.00001 0.00001 0.00000 2.49514 R13 2.49557 0.00001 -0.00001 0.00002 0.00001 2.49558 R14 2.55486 -0.00000 -0.00001 0.00000 -0.00001 2.55484 R15 2.19101 0.00000 -0.00001 0.00001 -0.00000 2.19100 R16 2.93594 0.00000 -0.00003 0.00001 -0.00003 2.93591 R17 2.91665 0.00001 0.00002 0.00001 0.00002 2.91667 R18 2.88443 0.00001 -0.00002 0.00003 0.00002 2.88445 R19 2.88373 0.00001 -0.00001 0.00003 0.00002 2.88375 R20 2.83462 0.00001 0.00001 0.00000 0.00001 2.83462 R21 2.06085 -0.00001 0.00001 -0.00001 -0.00001 2.06085 R22 2.05708 -0.00000 0.00001 -0.00001 -0.00000 2.05708 R23 2.05143 -0.00001 0.00001 -0.00001 -0.00000 2.05142 R24 2.62646 0.00003 0.00001 0.00003 0.00004 2.62650 R25 2.63087 -0.00001 -0.00002 -0.00001 -0.00003 2.63084 R26 2.05405 0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00001 -0.00001 0.00000 2.05736 R28 2.05692 -0.00000 0.00000 -0.00001 -0.00000 2.05692 R29 2.60839 -0.00001 0.00001 -0.00002 -0.00001 2.60838 R30 2.62307 0.00001 0.00001 0.00001 0.00002 2.62309 R31 2.04023 0.00000 0.00000 -0.00000 0.00000 2.04023 R32 2.58610 0.00000 0.00001 0.00001 0.00001 2.58611 R33 2.77131 0.00001 0.00000 0.00001 0.00001 2.77132 R34 2.61409 0.00001 -0.00001 0.00002 0.00001 2.61410 R35 2.03877 0.00000 -0.00000 0.00000 0.00000 2.03877 R36 2.61189 -0.00001 -0.00001 -0.00002 -0.00002 2.61186 R37 2.04012 0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00001 -0.00000 0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 -0.00001 0.00001 0.00000 2.64351 R41 2.64293 0.00001 -0.00001 0.00002 0.00000 2.64293 R42 2.03526 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61005 -0.00000 -0.00000 -0.00000 -0.00001 2.61004 R44 2.04226 -0.00000 0.00001 -0.00001 0.00000 2.04226 R45 2.61170 -0.00000 0.00001 -0.00001 -0.00000 2.61170 R46 2.04027 -0.00000 0.00001 -0.00001 -0.00000 2.04027 R47 2.64347 0.00001 -0.00001 0.00001 0.00000 2.64347 R48 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R49 2.64118 0.00000 -0.00001 0.00001 -0.00000 2.64118 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69649 -0.00000 0.00002 -0.00002 -0.00000 2.69649 A1 1.55983 0.00001 0.00001 0.00000 0.00002 1.55985 A2 1.86518 -0.00000 -0.00001 0.00001 0.00001 1.86519 A3 2.09286 0.00001 -0.00000 0.00002 0.00002 2.09288 A4 1.91254 0.00000 0.00000 -0.00001 -0.00001 1.91253 A5 2.26884 -0.00001 -0.00001 -0.00004 -0.00005 2.26879 A6 1.95401 -0.00000 0.00001 -0.00002 -0.00001 1.95400 A7 1.79011 0.00000 -0.00001 0.00002 0.00001 1.79012 A8 1.79139 0.00001 0.00001 0.00001 0.00002 1.79141 A9 1.87195 -0.00000 -0.00001 -0.00000 -0.00001 1.87194 A10 1.89710 0.00001 -0.00002 0.00003 0.00000 1.89710 A11 1.92975 -0.00001 -0.00002 -0.00004 -0.00006 1.92970 A12 1.92136 -0.00000 0.00001 0.00000 0.00001 1.92137 A13 1.91155 0.00001 0.00002 0.00005 0.00007 1.91162 A14 1.93121 -0.00000 0.00002 -0.00005 -0.00002 1.93119 A15 1.93843 -0.00001 -0.00001 -0.00001 -0.00002 1.93841 A16 1.94773 0.00001 0.00001 0.00002 0.00003 1.94776 A17 1.85397 0.00000 0.00001 0.00003 0.00005 1.85402 A18 1.92312 0.00000 0.00003 -0.00002 0.00001 1.92313 A19 1.91395 -0.00000 -0.00000 -0.00003 -0.00003 1.91392 A20 1.88447 -0.00000 -0.00004 0.00000 -0.00004 1.88444 A21 1.92870 0.00000 0.00001 -0.00001 -0.00000 1.92870 A22 1.90201 -0.00000 0.00002 -0.00001 0.00001 1.90201 A23 1.88109 0.00000 -0.00004 0.00004 0.00000 1.88109 A24 1.89015 0.00001 -0.00004 0.00006 0.00002 1.89017 A25 1.95416 -0.00001 0.00003 -0.00008 -0.00005 1.95411 A26 1.90718 0.00000 0.00002 0.00000 0.00002 1.90721 A27 2.13871 0.00002 -0.00001 0.00004 0.00002 2.13873 A28 2.11076 -0.00002 0.00001 -0.00004 -0.00003 2.11073 A29 2.03371 -0.00000 0.00001 0.00000 0.00001 2.03372 A30 1.91593 0.00000 -0.00002 0.00002 -0.00000 1.91593 A31 1.93012 -0.00000 0.00001 -0.00003 -0.00002 1.93010 A32 1.92197 0.00000 0.00001 0.00000 0.00002 1.92199 A33 1.90192 0.00000 -0.00001 0.00000 -0.00001 1.90191 A34 1.89816 -0.00000 0.00001 0.00001 0.00002 1.89818 A35 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A36 1.98671 -0.00000 -0.00001 0.00002 0.00001 1.98672 A37 2.11760 -0.00001 -0.00002 -0.00002 -0.00004 2.11756 A38 2.17885 0.00001 0.00003 0.00000 0.00004 2.17889 A39 2.07519 0.00002 0.00000 0.00003 0.00003 2.07522 A40 2.04805 -0.00001 0.00000 -0.00001 -0.00001 2.04804 A41 2.15992 -0.00001 -0.00000 -0.00002 -0.00002 2.15989 A42 2.12916 0.00001 -0.00001 0.00002 0.00001 2.12917 A43 2.05910 -0.00000 0.00001 -0.00001 -0.00000 2.05910 A44 2.09491 -0.00000 -0.00000 -0.00001 -0.00001 2.09490 A45 1.99988 0.00000 -0.00001 0.00002 0.00002 1.99990 A46 2.07472 0.00000 -0.00002 0.00001 -0.00001 2.07472 A47 2.20858 -0.00001 0.00002 -0.00003 -0.00001 2.20857 A48 2.04410 0.00000 -0.00001 0.00002 0.00001 2.04411 A49 2.11372 -0.00000 -0.00000 0.00000 0.00000 2.11372 A50 2.12536 -0.00000 0.00001 -0.00002 -0.00001 2.12535 A51 2.06719 -0.00000 0.00000 -0.00001 -0.00001 2.06718 A52 2.12258 0.00000 0.00000 0.00000 0.00001 2.12259 A53 2.09341 0.00000 -0.00000 0.00001 0.00001 2.09341 A54 1.92635 -0.00001 -0.00001 -0.00000 -0.00001 1.92634 A55 2.14113 0.00001 0.00004 0.00001 0.00005 2.14118 A56 2.21570 -0.00000 -0.00004 -0.00000 -0.00004 2.21565 A57 1.92433 -0.00001 -0.00001 -0.00002 -0.00003 1.92430 A58 2.10779 0.00001 0.00001 0.00002 0.00003 2.10782 A59 2.25106 0.00000 0.00000 -0.00000 0.00000 2.25106 A60 2.06745 -0.00000 0.00000 -0.00002 -0.00002 2.06743 A61 2.08345 0.00000 -0.00001 0.00002 0.00001 2.08345 A62 2.13229 0.00000 0.00001 0.00000 0.00001 2.13230 A63 2.12467 -0.00000 0.00001 -0.00002 -0.00000 2.12467 A64 2.08362 0.00000 -0.00000 -0.00000 -0.00000 2.08361 A65 2.07490 0.00000 -0.00001 0.00002 0.00001 2.07491 A66 2.00417 -0.00001 0.00001 -0.00002 -0.00001 2.00415 A67 2.12309 -0.00000 0.00001 -0.00001 -0.00001 2.12308 A68 2.15591 0.00001 -0.00001 0.00003 0.00002 2.15593 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 -0.00000 0.00000 0.00000 2.07532 A72 2.10859 -0.00000 0.00000 -0.00001 -0.00001 2.10858 A73 2.07302 0.00000 -0.00001 0.00000 -0.00000 2.07302 A74 2.10157 0.00000 0.00000 0.00001 0.00001 2.10158 A75 2.09064 -0.00000 0.00002 -0.00002 0.00000 2.09064 A76 2.10029 0.00000 -0.00000 0.00001 0.00000 2.10029 A77 2.09225 0.00000 -0.00001 0.00001 -0.00000 2.09225 A78 2.09045 -0.00000 0.00001 -0.00000 0.00001 2.09046 A79 2.10089 -0.00000 0.00000 -0.00001 -0.00001 2.10088 A80 2.09185 0.00000 -0.00001 0.00001 -0.00000 2.09185 A81 2.09329 0.00000 -0.00002 0.00002 -0.00000 2.09329 A82 2.09412 -0.00000 0.00002 -0.00001 0.00001 2.09413 A83 2.09577 -0.00000 0.00001 -0.00001 -0.00001 2.09576 A84 3.14138 0.00001 -0.00004 0.00001 -0.00003 3.14136 A85 3.14179 0.00001 0.00015 -0.00001 0.00014 3.14194 D1 0.00540 0.00001 0.00009 0.00012 0.00021 0.00561 D2 -3.12981 0.00000 0.00005 0.00002 0.00007 -3.12974 D3 -0.00484 -0.00001 -0.00008 -0.00012 -0.00019 -0.00504 D4 3.13717 -0.00000 -0.00004 -0.00007 -0.00011 3.13706 D5 -2.88497 0.00000 0.00008 0.00003 0.00011 -2.88485 D6 -0.80809 0.00000 0.00007 0.00005 0.00012 -0.80796 D7 1.31498 -0.00000 0.00007 -0.00001 0.00006 1.31504 D8 3.02677 0.00000 0.00005 -0.00015 -0.00009 3.02667 D9 0.01455 0.00001 0.00014 0.00009 0.00023 0.01477 D10 -1.01279 0.00000 0.00010 0.00005 0.00015 -1.01264 D11 1.06217 0.00001 0.00007 0.00011 0.00018 1.06235 D12 3.12999 0.00001 0.00008 0.00013 0.00021 3.13021 D13 1.96947 -0.00001 -0.00000 -0.00024 -0.00024 1.96923 D14 -2.23876 -0.00000 -0.00003 -0.00018 -0.00021 -2.23897 D15 -0.17093 -0.00000 -0.00002 -0.00016 -0.00018 -0.17111 D16 -0.02094 -0.00001 -0.00016 -0.00008 -0.00024 -0.02117 D17 3.12621 -0.00000 0.00002 -0.00002 -0.00001 3.12620 D18 -3.01604 -0.00000 -0.00006 0.00018 0.00012 -3.01592 D19 0.13111 0.00001 0.00011 0.00023 0.00035 0.13146 D20 -0.00431 -0.00001 -0.00007 -0.00009 -0.00016 -0.00448 D21 3.13064 -0.00000 -0.00003 0.00001 -0.00002 3.13062 D22 0.00044 0.00000 0.00001 -0.00000 0.00001 0.00045 D23 -3.13846 0.00000 -0.00000 0.00003 0.00003 -3.13843 D24 -0.00389 -0.00001 -0.00009 -0.00007 -0.00015 -0.00404 D25 3.13229 -0.00000 -0.00004 -0.00004 -0.00008 3.13220 D26 0.01713 0.00001 0.00010 0.00003 0.00013 0.01726 D27 -3.13032 -0.00000 -0.00008 -0.00002 -0.00011 -3.13043 D28 -0.00811 0.00000 -0.00000 0.00002 0.00002 -0.00809 D29 3.13901 -0.00000 -0.00005 -0.00000 -0.00006 3.13896 D30 -0.92057 0.00000 0.00008 0.00003 0.00011 -0.92047 D31 1.23279 0.00000 0.00012 0.00001 0.00013 1.23292 D32 -3.00069 0.00001 0.00008 0.00005 0.00013 -3.00056 D33 -2.98175 -0.00000 0.00011 -0.00001 0.00010 -2.98165 D34 -0.82839 -0.00000 0.00015 -0.00003 0.00012 -0.82827 D35 1.22132 0.00000 0.00011 0.00001 0.00012 1.22144 D36 1.17431 -0.00000 0.00006 0.00001 0.00007 1.17439 D37 -2.95551 -0.00000 0.00010 -0.00001 0.00010 -2.95541 D38 -0.90580 -0.00000 0.00007 0.00003 0.00010 -0.90570 D39 1.28854 -0.00000 -0.00011 -0.00009 -0.00020 1.28834 D40 -0.79361 -0.00000 -0.00011 -0.00011 -0.00022 -0.79383 D41 -2.89753 -0.00000 -0.00013 -0.00010 -0.00023 -2.89777 D42 -2.94904 -0.00001 -0.00013 -0.00008 -0.00020 -2.94924 D43 1.25200 -0.00001 -0.00013 -0.00009 -0.00022 1.25178 D44 -0.85193 -0.00000 -0.00015 -0.00008 -0.00024 -0.85216 D45 -0.83364 0.00001 -0.00008 -0.00004 -0.00012 -0.83376 D46 -2.91578 0.00001 -0.00009 -0.00005 -0.00014 -2.91592 D47 1.26348 0.00001 -0.00011 -0.00005 -0.00015 1.26332 D48 -3.03820 0.00000 -0.00024 0.00018 -0.00006 -3.03825 D49 0.10392 -0.00000 -0.00028 0.00010 -0.00017 0.10375 D50 1.18582 0.00000 -0.00023 0.00017 -0.00006 1.18577 D51 -1.95525 0.00000 -0.00027 0.00010 -0.00017 -1.95542 D52 -0.93538 -0.00000 -0.00026 0.00016 -0.00010 -0.93548 D53 2.20674 -0.00000 -0.00030 0.00009 -0.00022 2.20652 D54 1.12674 0.00000 -0.00004 0.00013 0.00009 1.12683 D55 -0.97240 0.00000 -0.00002 0.00013 0.00011 -0.97228 D56 -3.06710 0.00000 -0.00004 0.00015 0.00012 -3.06698 D57 -1.04067 -0.00000 -0.00007 0.00012 0.00006 -1.04061 D58 -3.13981 -0.00000 -0.00005 0.00013 0.00008 -3.13972 D59 1.04868 -0.00000 -0.00006 0.00015 0.00008 1.04877 D60 -3.11266 0.00000 -0.00003 0.00015 0.00012 -3.11254 D61 1.07139 0.00000 -0.00001 0.00015 0.00014 1.07154 D62 -1.02330 0.00000 -0.00003 0.00017 0.00014 -1.02316 D63 1.84725 0.00001 0.00022 -0.00002 0.00020 1.84745 D64 -1.28724 0.00000 0.00018 -0.00014 0.00004 -1.28719 D65 -2.27391 0.00000 0.00023 -0.00003 0.00020 -2.27370 D66 0.87479 -0.00000 0.00019 -0.00014 0.00005 0.87484 D67 -0.18397 -0.00000 0.00022 -0.00008 0.00014 -0.18382 D68 2.96473 -0.00001 0.00018 -0.00019 -0.00001 2.96472 D69 0.00594 0.00000 -0.00007 0.00001 -0.00006 0.00588 D70 3.13930 -0.00000 -0.00004 -0.00005 -0.00009 3.13921 D71 -3.13615 0.00000 -0.00003 0.00008 0.00005 -3.13610 D72 -0.00279 0.00000 -0.00000 0.00002 0.00002 -0.00277 D73 -3.14116 0.00000 0.00004 0.00004 0.00009 -3.14107 D74 0.00705 0.00000 0.00005 0.00004 0.00010 0.00715 D75 0.00093 -0.00000 0.00000 -0.00003 -0.00002 0.00091 D76 -3.13405 -0.00000 0.00002 -0.00003 -0.00001 -3.13406 D77 3.13610 -0.00000 0.00002 -0.00006 -0.00004 3.13606 D78 -0.00253 -0.00000 0.00002 -0.00005 -0.00003 -0.00256 D79 0.00262 -0.00000 -0.00001 -0.00000 -0.00001 0.00261 D80 -3.13601 0.00000 -0.00001 0.00000 -0.00001 -3.13601 D81 0.00094 0.00000 0.00001 0.00001 0.00001 0.00095 D82 -3.14072 -0.00000 -0.00001 0.00000 -0.00001 -3.14074 D83 3.13578 0.00000 -0.00001 0.00001 0.00000 3.13579 D84 -0.00588 -0.00000 -0.00003 0.00000 -0.00002 -0.00590 D85 0.00361 0.00001 0.00005 0.00009 0.00015 0.00376 D86 -3.13844 0.00000 0.00002 0.00004 0.00006 -3.13838 D87 -3.14091 0.00000 0.00007 0.00006 0.00013 -3.14078 D88 0.00022 0.00000 0.00003 0.00001 0.00004 0.00026 D89 -3.05856 -0.00000 -0.00011 -0.00003 -0.00014 -3.05870 D90 0.08282 -0.00000 -0.00009 -0.00005 -0.00014 0.08268 D91 0.08607 0.00000 -0.00012 0.00001 -0.00012 0.08596 D92 -3.05573 0.00000 -0.00010 -0.00002 -0.00012 -3.05584 D93 -3.14146 0.00000 0.00002 -0.00001 0.00001 -3.14145 D94 -0.00056 -0.00000 0.00002 -0.00002 0.00001 -0.00055 D95 -0.00285 0.00000 0.00001 -0.00001 0.00000 -0.00285 D96 3.13805 -0.00000 0.00002 -0.00002 -0.00000 3.13805 D97 3.13975 -0.00000 -0.00001 0.00000 -0.00001 3.13974 D98 -0.00114 0.00000 -0.00002 0.00001 -0.00001 -0.00115 D99 -0.00177 0.00000 0.00001 0.00001 0.00002 -0.00176 D100 3.14052 0.00000 -0.00000 0.00002 0.00002 3.14054 D101 -3.13905 0.00000 -0.00001 -0.00001 -0.00001 -3.13906 D102 0.00892 -0.00000 -0.00000 -0.00002 -0.00002 0.00890 D103 0.00275 -0.00000 -0.00003 0.00002 -0.00001 0.00274 D104 -3.13247 -0.00000 -0.00003 0.00001 -0.00002 -3.13249 D105 3.13993 -0.00000 -0.00000 0.00001 0.00001 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00186 0.00000 0.00002 -0.00002 0.00001 -0.00185 D108 3.14158 0.00000 0.00003 -0.00003 0.00000 3.14158 D109 -0.00190 0.00000 0.00002 -0.00001 0.00001 -0.00189 D110 -3.14018 -0.00000 0.00001 -0.00001 -0.00000 -3.14018 D111 3.13340 0.00000 0.00002 -0.00000 0.00002 3.13342 D112 -0.00487 0.00000 0.00000 0.00000 0.00001 -0.00487 D113 0.00014 -0.00000 -0.00001 0.00000 -0.00000 0.00014 D114 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 -0.00001 0.00001 0.00001 3.13986 D116 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D117 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D118 -3.13990 -0.00000 -0.00002 0.00002 -0.00000 -3.13991 D119 3.13842 0.00000 0.00001 -0.00000 0.00001 3.13843 D120 -0.00161 -0.00000 -0.00001 0.00001 0.00001 -0.00160 D121 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 D122 3.14078 0.00000 0.00001 -0.00001 0.00000 3.14078 D123 -3.14156 -0.00000 -0.00001 0.00001 -0.00001 -3.14157 D124 -0.00153 0.00000 0.00000 -0.00001 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000958 0.000006 NO RMS Displacement 0.000259 0.000004 NO Predicted change in Energy=-2.668622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743602 -1.571073 2.601809 2 9 0 -3.556393 -0.945525 1.733667 3 9 0 -6.924697 -0.955638 -1.506317 4 8 0 -0.782321 0.315284 -1.214514 5 7 0 -2.182948 1.986120 0.809842 6 7 0 1.563053 -1.044232 0.236885 7 7 0 -1.974431 2.727333 -0.299172 8 7 0 -3.796171 3.457900 0.804425 9 7 0 8.658379 0.775612 -1.744656 10 6 0 -1.502760 -0.184822 -0.115722 11 6 0 -0.864249 -1.546892 0.272608 12 6 0 -1.375662 0.813110 1.054822 13 6 0 -2.968315 -0.395622 -0.486611 14 6 0 -0.773825 -2.474551 -0.935691 15 6 0 0.491378 -1.365584 0.888609 16 6 0 -3.929307 -0.768332 0.445782 17 6 0 -3.407562 -0.220309 -1.795998 18 6 0 2.655742 -0.935544 1.065441 19 6 0 -5.260867 -0.962998 0.138759 20 6 0 -4.734901 -0.405507 -2.157436 21 6 0 -3.277934 2.425055 1.443684 22 6 0 2.396078 -1.184470 2.385832 23 6 0 -5.638414 -0.773957 -1.178551 24 6 0 3.952214 -0.572917 0.483764 25 6 0 -2.966876 3.597054 -0.254214 26 6 0 5.120493 -0.540998 1.252518 27 6 0 4.028481 -0.249817 -0.874841 28 6 0 6.331118 -0.193818 0.685514 29 6 0 5.234548 0.098045 -1.453173 30 6 0 6.394636 0.128371 -0.674259 31 6 0 7.643472 0.485651 -1.264905 32 1 0 -1.519533 -1.987188 1.024970 33 1 0 -0.332274 1.112329 1.137089 34 1 0 -1.699121 0.378697 1.995628 35 1 0 -0.097981 -2.051434 -1.674393 36 1 0 -1.754397 -2.609220 -1.389159 37 1 0 -0.395114 -3.448860 -0.632252 38 1 0 -1.020595 1.252886 -1.304705 39 1 0 -2.679109 0.062378 -2.541033 40 1 0 -5.972210 -1.247506 0.898368 41 1 0 -5.068761 -0.268643 -3.174939 42 1 0 -3.646270 1.972916 2.349281 43 1 0 3.070586 -1.162679 3.224231 44 1 0 -3.087953 4.355731 -1.009008 45 1 0 5.089037 -0.794691 2.302569 46 1 0 3.125738 -0.275024 -1.466527 47 1 0 7.228855 -0.172909 1.285987 48 1 0 5.285142 0.347100 -2.503227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431132 0.000000 3 F 8.721138 4.673656 0.000000 4 O 4.522290 4.239916 6.279265 0.000000 5 N 4.942617 3.366653 6.041747 2.975141 0.000000 6 N 2.557719 5.334681 8.665362 3.075000 4.852199 7 N 5.854886 4.486081 6.287018 2.841999 1.350106 8 N 7.009329 4.506788 5.882731 4.799525 2.183725 9 N 9.329651 12.816462 15.680761 9.466772 11.203801 10 C 3.788510 2.866412 5.650249 1.405874 2.456077 11 C 2.830361 3.121534 6.343752 2.384522 3.809168 12 C 3.545247 2.882571 6.362365 2.397869 1.444879 13 C 4.969744 2.361750 4.123878 2.411183 2.823169 14 C 3.953829 4.148021 6.361284 2.803747 4.993005 15 C 1.743817 4.156324 7.803966 2.978381 4.288606 16 C 5.208543 1.352445 3.580242 3.719453 3.281664 17 C 6.196566 3.606470 3.604838 2.741692 3.627452 18 C 2.533891 6.247979 9.919634 4.310806 5.658124 19 C 6.518437 2.334367 2.339799 4.850024 4.315233 20 C 7.350031 4.101364 2.349852 4.126928 4.586620 21 C 5.786453 3.394472 5.781908 4.212509 1.339184 22 C 1.710786 5.992857 10.103368 5.031300 5.788253 23 C 7.460338 3.584029 1.339761 4.976885 4.848916 24 C 3.972105 7.621041 11.064089 5.107726 6.655464 25 C 6.973812 4.993418 6.161096 4.057643 2.083715 26 C 4.694552 8.699626 12.364048 6.454663 7.740964 27 C 4.962181 8.051002 10.994045 4.855773 6.813179 28 C 6.065423 9.971287 13.457381 7.380400 8.789590 29 C 6.276737 9.408806 12.204929 6.025517 7.981560 30 C 6.749439 10.294384 13.389250 7.199689 8.901052 31 C 8.172502 11.682323 14.641281 8.427665 10.154531 32 H 2.789507 2.395018 6.057004 3.295474 4.034052 33 H 3.240920 3.871126 7.397575 2.523462 2.072581 34 H 3.183701 2.296007 6.430451 3.339095 2.055233 35 H 4.384623 4.979811 6.916145 2.506225 5.178837 36 H 4.821366 3.970782 5.429554 3.086771 5.112378 37 H 3.909208 4.675248 7.043834 3.828543 5.900423 38 H 5.133028 4.527139 6.306873 0.971599 2.521905 39 H 6.389987 4.478678 4.486870 2.328394 3.895551 40 H 6.936032 2.573925 2.602869 5.817348 4.982237 41 H 8.297633 5.180718 2.588582 4.749506 5.412057 42 H 5.647530 2.984017 5.847233 4.863187 2.123996 43 H 2.443164 6.796013 11.060137 6.060670 6.583603 44 H 7.927535 5.987071 6.571039 4.656542 3.121267 45 H 4.424378 8.665440 12.604099 6.933596 7.927351 46 H 4.889343 7.439200 10.073532 3.960416 6.202964 47 H 6.763487 10.822150 14.447582 8.406532 9.667996 48 H 7.096927 9.889130 12.319542 6.202894 8.332777 6 7 8 9 10 6 N 0.000000 7 N 5.198639 0.000000 8 N 7.022291 2.251752 0.000000 9 N 7.588280 10.906663 12.992625 0.000000 10 C 3.203455 2.955804 4.401799 10.335599 0.000000 11 C 2.479059 4.452913 5.824683 10.007188 1.553618 12 C 3.571385 2.419932 3.593949 10.417316 1.543437 13 C 4.634376 3.282649 4.147499 11.753063 1.526384 14 C 2.980226 5.376450 6.881610 10.009218 2.539006 15 C 1.294796 4.923719 6.454158 8.844134 2.525760 16 C 5.503251 4.073840 4.243511 12.869795 2.558105 17 C 5.433091 3.603185 4.521331 12.107082 2.540247 18 C 1.375604 6.059483 7.810100 6.845170 4.387695 19 C 6.825109 4.960947 4.704550 14.153284 3.846257 20 C 6.767937 4.570342 4.957797 13.451594 3.829365 21 C 6.076797 2.197279 1.320602 12.464419 3.520575 22 C 2.309020 6.450799 7.899139 7.753661 4.738988 23 C 7.344225 5.143648 5.023413 14.391662 4.310490 24 C 2.447688 6.828599 8.740010 5.378883 5.501521 25 C 6.504073 1.320372 1.351965 12.055228 4.057759 26 C 3.733649 7.964149 9.782579 4.820079 6.772475 27 C 2.818752 6.725308 8.819993 4.821207 5.583467 28 C 4.864043 8.859169 10.766204 3.501666 7.874750 29 C 4.200115 7.759784 9.896426 3.502382 6.874598 30 C 5.054639 8.771350 10.822422 2.586350 7.923315 31 C 6.447279 9.922794 11.999242 1.159429 9.242494 32 H 3.318521 4.918027 5.905988 10.903843 2.133068 33 H 3.008885 2.714362 4.196540 9.447205 2.149924 34 H 3.969847 3.295146 3.911275 11.019305 2.194063 35 H 2.725156 5.314971 7.083354 9.201683 2.808397 36 H 4.012316 5.451173 6.766875 10.954878 2.750030 37 H 3.220567 6.383616 7.831639 10.052330 3.485344 38 H 3.785298 2.023585 4.124844 9.700716 1.926958 39 H 5.190121 3.553097 4.895864 11.387781 2.706850 40 H 7.566972 5.763305 5.185058 15.004423 4.704643 41 H 7.498203 5.178879 5.598388 13.840902 4.699170 42 H 6.379847 3.221567 2.148075 13.022989 3.914935 43 H 3.348271 7.280025 8.623083 7.724652 5.746911 44 H 7.234895 2.096540 2.143878 12.301819 4.891567 45 H 4.094128 8.310613 9.963728 5.620150 7.047826 46 H 2.436243 6.032296 8.185644 5.638378 4.822427 47 H 5.827618 9.778783 11.617481 3.482532 8.843417 48 H 4.826796 7.951400 10.153220 3.483932 7.215173 11 12 13 14 15 11 C 0.000000 12 C 2.538309 0.000000 13 C 2.515737 2.524598 0.000000 14 C 1.526013 3.890125 3.056045 0.000000 15 C 1.500018 2.874052 3.847277 2.481657 0.000000 16 C 3.167132 3.064799 1.389883 3.844050 4.482774 17 C 3.536580 3.650171 1.392180 3.571877 4.870370 18 C 3.659599 4.394329 5.859215 4.258521 2.213747 19 C 4.437240 4.369044 2.443112 4.855181 5.814867 20 C 4.710608 4.805010 2.431580 4.632897 6.124879 21 C 4.793084 2.523532 3.431926 5.994842 5.374455 22 C 3.902153 4.470788 6.135954 4.769184 2.429478 23 C 5.049352 5.067326 2.784124 5.158995 6.495963 24 C 4.918488 5.534749 6.990478 5.288337 3.573458 25 C 5.582003 3.463507 3.999433 6.491400 6.155757 26 C 6.147290 6.638729 8.274933 6.577984 4.716044 27 C 5.190168 5.835939 7.009075 5.292946 4.106797 28 C 7.333116 7.781051 9.375183 7.636115 5.959600 29 C 6.548241 7.106071 8.274353 6.556415 5.488516 30 C 7.509625 7.989752 9.379480 7.630883 6.286725 31 C 8.881243 9.318430 10.676723 8.928721 7.695267 32 H 1.090553 2.804150 2.630006 2.153554 2.109206 33 H 2.846362 1.088558 3.443694 4.166185 2.623013 34 H 2.715456 1.085567 2.893429 4.194023 3.011029 35 H 2.152335 4.157728 3.520136 1.086956 2.717852 36 H 2.163880 4.222420 2.681083 1.088710 3.431962 37 H 2.157856 4.687439 3.995603 1.088474 2.727440 38 H 3.217315 2.426282 2.679640 3.753778 3.735381 39 H 3.714841 3.897787 2.124630 3.555733 4.884006 40 H 5.154850 5.039729 3.415737 5.647355 6.464674 41 H 5.585466 5.718396 3.413957 5.322287 6.973583 42 H 4.943810 2.859446 3.756578 6.230726 5.513554 43 H 4.933824 5.327213 7.129310 5.814246 3.485486 44 H 6.436486 4.443141 4.781481 7.212026 7.010421 45 H 6.334678 6.777480 8.535790 6.905172 4.843931 46 H 4.534560 5.272935 6.173513 4.508469 3.698086 47 H 8.271220 8.663913 10.352487 8.618369 6.853756 48 H 7.007672 7.565923 8.528653 6.865126 6.117026 16 17 18 19 20 16 C 0.000000 17 C 2.366036 0.000000 18 C 6.616253 6.742629 0.000000 19 C 1.380294 2.780218 7.970709 0.000000 20 C 2.749068 1.388080 8.080191 2.420734 0.000000 21 C 3.408492 4.184530 6.829729 4.136877 4.806547 22 C 6.629288 7.218002 1.368511 7.982932 8.491110 23 C 2.357868 2.380015 8.593872 1.383324 1.382139 24 C 7.884034 7.712843 1.466521 9.227787 9.081296 25 C 4.524695 4.140478 7.341646 5.119658 4.771652 26 C 9.088530 9.062230 2.503130 10.449458 10.429523 27 C 8.083272 7.492939 2.473728 9.371659 8.858112 28 C 10.279292 10.049899 3.768672 11.630335 11.427334 29 C 9.398557 8.654764 3.749928 10.668355 10.006971 30 C 10.423165 9.872333 4.258850 11.734686 11.240616 31 C 11.765548 11.086288 5.685750 13.061042 12.442463 32 H 2.761897 3.826797 4.305870 3.978934 4.792496 33 H 4.117455 4.453798 3.623142 5.440099 5.704459 34 H 2.948123 4.201667 4.642985 4.234872 5.203737 35 H 4.562954 3.784327 4.041645 5.579212 4.944030 36 H 3.389116 2.933491 5.317478 4.164122 3.785500 37 H 4.564856 4.566475 4.301935 5.518109 5.515609 38 H 3.950966 2.847680 4.891040 4.997363 4.156139 39 H 3.342774 1.079644 6.516375 3.859813 2.142975 40 H 2.146601 3.859036 8.635206 1.078869 3.402622 41 H 3.828534 2.159491 8.837055 3.391111 1.079586 42 H 3.349307 4.695801 7.058522 4.014090 5.210807 43 H 7.541471 8.249676 2.209991 8.886682 9.511114 44 H 5.392617 4.654207 8.080282 5.858994 5.167273 45 H 9.207544 9.450944 2.733358 10.575013 10.795966 46 H 7.326250 6.541831 2.658580 8.566528 7.892023 47 H 11.205581 11.074034 4.641510 12.567161 12.451615 48 H 9.738938 8.739864 4.614576 10.950559 10.054216 21 22 23 24 25 21 C 0.000000 22 C 6.790489 0.000000 23 C 4.762527 8.799229 0.000000 24 C 7.885704 2.532473 9.735700 0.000000 25 C 2.086431 7.654678 5.205502 8.112156 0.000000 26 C 8.908849 3.020081 11.032609 1.398884 9.208651 27 C 8.118756 3.764347 9.685857 1.398577 8.007410 28 C 9.988353 4.399660 12.127695 2.417354 10.084964 29 C 9.288116 4.943654 10.911330 2.417912 8.996884 30 C 10.164598 5.203477 12.077368 2.792535 9.992303 31 C 11.418180 6.606990 13.341760 4.219454 11.103234 32 H 4.768142 4.222359 4.826243 5.677418 5.908880 33 H 3.239469 3.778698 6.088956 4.650132 3.879524 34 H 2.642891 4.400729 5.188647 5.926963 4.126355 35 H 6.314543 4.843283 5.707381 4.821591 6.492525 36 H 5.974118 5.788516 4.300946 6.341906 6.424643 37 H 6.864622 4.693298 5.911493 5.330647 7.510112 38 H 3.744756 5.588777 5.044627 5.591154 3.222835 39 H 4.671059 7.182351 3.363525 7.316245 4.219749 40 H 4.587396 8.499693 2.156215 9.955961 5.816377 41 H 5.638683 9.353329 2.136682 9.739440 5.281304 42 H 1.077129 6.817653 4.894849 8.227902 3.142863 43 H 7.506390 1.076266 9.766385 2.938579 8.438340 44 H 3.127187 8.502551 5.731256 8.722608 1.077017 45 H 9.006145 2.722294 11.278157 2.156293 9.524825 46 H 7.534372 4.024944 8.783065 2.139028 7.320016 47 H 10.824366 5.058522 13.114947 3.397049 10.978969 48 H 9.655168 5.881776 11.060543 3.397829 9.149648 26 27 28 29 30 26 C 0.000000 27 C 2.408928 0.000000 28 C 1.381174 2.782082 0.000000 29 C 2.782472 1.382054 2.421080 0.000000 30 C 2.404988 2.404569 1.398864 1.397652 0.000000 31 C 3.709023 3.709612 2.447056 2.447161 1.426920 32 H 6.799499 6.116224 8.060032 7.490460 8.366423 33 H 5.699077 4.991943 6.805199 6.223162 7.035658 34 H 6.921357 6.437394 8.156526 7.749113 8.526422 35 H 6.170956 4.573051 7.096000 5.753700 6.921409 36 H 7.649843 6.266815 8.689878 7.495247 8.626252 37 H 6.513827 5.464514 7.587753 6.704292 7.674572 38 H 6.889874 5.285458 7.752522 6.362587 7.526463 39 H 8.694187 6.918484 9.573945 7.988159 9.264020 40 H 11.120820 10.205561 12.350200 11.529600 12.542132 41 H 11.112941 9.383529 12.036027 10.452613 11.739698 42 H 9.185792 8.616108 10.344618 9.840870 10.647250 43 H 2.911401 4.307351 4.244390 5.305682 5.283402 44 H 9.821967 8.477777 10.596636 9.358910 10.387595 45 H 1.080720 3.393759 2.125719 3.863127 3.379073 46 H 3.382750 1.079663 3.861649 2.141597 3.387641 47 H 2.140514 3.862316 1.080249 3.399070 2.151570 48 H 3.862829 2.141763 3.399224 1.080371 2.150336 31 32 33 34 35 31 C 0.000000 32 H 9.763151 0.000000 33 H 8.353133 3.321018 0.000000 34 H 9.895785 2.563560 1.773013 0.000000 35 H 8.156873 3.051475 4.238953 4.683828 0.000000 36 H 9.895130 2.504018 4.717445 4.515250 1.770931 37 H 8.972150 2.479353 4.892746 4.822487 1.768374 38 H 8.698062 4.021741 2.540846 3.480919 3.450567 39 H 10.409771 4.273373 4.487606 4.652067 3.446953 40 H 13.894976 4.515472 6.118389 4.701894 6.463123 41 H 12.877036 5.761046 6.552479 6.205505 5.489867 42 H 11.947074 4.686068 3.632160 2.541258 6.706392 43 H 6.616692 5.156138 4.594702 5.160951 5.901375 44 H 11.410806 6.843218 4.766461 5.174311 7.101720 45 H 4.570698 6.835752 5.863931 6.895661 6.655884 46 H 4.585760 5.542347 4.545483 5.974373 3.686626 47 H 2.666957 8.938346 7.671029 8.973105 8.122514 48 H 2.667275 8.012532 6.737421 8.307865 5.951298 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.932106 4.790598 0.000000 39 H 3.052760 4.603137 2.386731 0.000000 40 H 4.987684 6.188114 5.968583 4.938602 0.000000 41 H 4.433094 6.198550 4.711739 2.494364 4.285583 42 H 6.208952 6.989650 4.556778 5.338607 4.229215 43 H 6.830542 5.666583 6.563838 8.233956 9.337505 44 H 7.101650 8.264682 3.740195 4.576804 6.584322 45 H 7.984607 6.762669 7.384618 9.194517 11.159211 46 H 5.410191 4.813071 4.421851 5.913092 9.450455 47 H 9.684566 8.516830 8.763446 10.623991 13.250401 48 H 7.715962 7.083443 6.482223 7.969428 11.867670 41 42 43 44 45 41 H 0.000000 42 H 6.129036 0.000000 43 H 10.392192 7.464158 0.000000 44 H 5.477198 4.155434 9.289821 0.000000 45 H 11.552519 9.163373 2.249226 10.215505 0.000000 46 H 8.370695 8.091583 4.774326 7.762936 4.281435 47 H 13.082064 11.135686 4.693361 11.498352 2.449260 48 H 10.393923 10.293698 6.323564 9.402687 4.943462 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.474835 4.290288 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898075 0.0621415 0.0603724 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9310117578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8911913742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000008 -0.000038 0.000006 Rot= 1.000000 -0.000009 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1357. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3314 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1357. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2394 753. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681465 A.U. after 5 cycles NFock= 5 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 -0.000001219 0.000001662 -0.000006962 2 9 -0.000004603 -0.000000676 -0.000006208 3 9 -0.000000459 -0.000000576 0.000001402 4 8 0.000000497 -0.000006276 -0.000001255 5 7 0.000010065 0.000005540 0.000009728 6 7 0.000005286 0.000001213 -0.000004185 7 7 0.000000524 0.000003118 0.000002826 8 7 -0.000001327 0.000000414 0.000004529 9 7 0.000002021 0.000007698 -0.000005424 10 6 0.000005970 -0.000002651 -0.000001865 11 6 -0.000001941 0.000005264 0.000004921 12 6 -0.000006342 0.000002090 0.000000689 13 6 -0.000002854 0.000000671 -0.000006699 14 6 0.000001155 -0.000001746 -0.000008733 15 6 -0.000003729 -0.000005476 0.000005175 16 6 -0.000007799 -0.000008352 0.000012261 17 6 0.000003531 0.000002074 0.000004113 18 6 -0.000008174 -0.000000027 -0.000001659 19 6 0.000011128 -0.000000117 0.000005845 20 6 -0.000007137 0.000000211 0.000000461 21 6 -0.000005996 -0.000014157 0.000003536 22 6 0.000006832 -0.000005423 0.000000862 23 6 0.000001404 0.000001904 -0.000012079 24 6 0.000004748 0.000000217 0.000002685 25 6 -0.000005966 -0.000000481 0.000004525 26 6 0.000001564 -0.000000773 0.000002034 27 6 0.000000688 0.000004720 -0.000009060 28 6 0.000003202 0.000000443 0.000005122 29 6 -0.000003012 0.000003621 -0.000002210 30 6 -0.000001122 0.000004957 -0.000007350 31 6 -0.000004504 -0.000000509 0.000012157 32 1 0.000003714 -0.000005074 -0.000006021 33 1 -0.000002158 -0.000000067 0.000004903 34 1 0.000001805 -0.000004659 -0.000004301 35 1 0.000000676 0.000001306 -0.000002764 36 1 0.000001084 0.000002540 -0.000002761 37 1 -0.000000177 0.000001951 -0.000004011 38 1 -0.000000869 0.000001957 0.000002947 39 1 -0.000000898 0.000002698 0.000000368 40 1 -0.000001433 -0.000003732 -0.000001526 41 1 0.000000626 0.000003125 -0.000000751 42 1 0.000001733 -0.000003293 0.000004596 43 1 0.000001330 -0.000003352 -0.000002173 44 1 0.000000603 -0.000000389 0.000005275 45 1 0.000000375 -0.000000918 -0.000002645 46 1 0.000002414 0.000003481 0.000000334 47 1 -0.000000362 0.000000550 -0.000000165 48 1 -0.000000895 0.000005299 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014157 RMS 0.000004469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010294 RMS 0.000002627 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.45D-08 DEPred=-2.67D-08 R= 9.17D-01 Trust test= 9.17D-01 RLast= 1.31D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00098 0.00250 0.00421 0.00594 0.00706 Eigenvalues --- 0.00869 0.01117 0.01348 0.01445 0.01591 Eigenvalues --- 0.01751 0.01846 0.01862 0.02102 0.02117 Eigenvalues --- 0.02119 0.02179 0.02187 0.02197 0.02223 Eigenvalues --- 0.02226 0.02232 0.02241 0.02255 0.02260 Eigenvalues --- 0.02285 0.02291 0.02315 0.02320 0.02331 Eigenvalues --- 0.02432 0.02487 0.02529 0.02595 0.03025 Eigenvalues --- 0.03953 0.04262 0.04939 0.05150 0.05553 Eigenvalues --- 0.05670 0.05738 0.05835 0.05970 0.06164 Eigenvalues --- 0.07130 0.07888 0.08416 0.09229 0.12790 Eigenvalues --- 0.15277 0.15514 0.15971 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16009 Eigenvalues --- 0.16027 0.16054 0.16066 0.16560 0.16875 Eigenvalues --- 0.17950 0.19093 0.20093 0.21999 0.22310 Eigenvalues --- 0.22748 0.22872 0.23193 0.23452 0.23934 Eigenvalues --- 0.24145 0.24597 0.24750 0.24965 0.25005 Eigenvalues --- 0.25076 0.25200 0.25540 0.26009 0.27220 Eigenvalues --- 0.27895 0.28414 0.29543 0.29758 0.30208 Eigenvalues --- 0.31487 0.32578 0.33316 0.34408 0.34945 Eigenvalues --- 0.34967 0.35026 0.35173 0.35267 0.35835 Eigenvalues --- 0.35930 0.35937 0.35944 0.36024 0.36060 Eigenvalues --- 0.36141 0.36266 0.36346 0.36479 0.36521 Eigenvalues --- 0.37431 0.40673 0.41506 0.42159 0.42898 Eigenvalues --- 0.43471 0.45025 0.45986 0.46213 0.47076 Eigenvalues --- 0.47185 0.47396 0.47956 0.48051 0.48353 Eigenvalues --- 0.48825 0.49411 0.50011 0.52062 0.52479 Eigenvalues --- 0.53313 0.53586 0.55790 0.57493 0.61049 Eigenvalues --- 0.64447 0.65676 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.13235178D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35882 -0.20119 -0.25526 0.09763 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018493 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29534 -0.00000 -0.00003 -0.00000 -0.00004 3.29530 R2 3.23292 0.00000 0.00001 0.00000 0.00001 3.23293 R3 2.55575 -0.00001 -0.00001 -0.00001 -0.00002 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53179 R5 2.65672 -0.00000 0.00001 -0.00000 0.00000 2.65672 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55133 0.00000 0.00001 -0.00000 0.00001 2.55134 R8 2.73043 -0.00000 -0.00000 -0.00000 -0.00000 2.73042 R9 2.53069 -0.00000 -0.00000 0.00000 -0.00000 2.53069 R10 2.44681 0.00001 0.00001 0.00001 0.00002 2.44683 R11 2.59952 0.00000 -0.00001 0.00001 -0.00001 2.59951 R12 2.49514 0.00000 0.00000 0.00000 0.00000 2.49514 R13 2.49558 0.00000 0.00000 0.00000 0.00001 2.49558 R14 2.55484 0.00000 -0.00001 0.00000 -0.00000 2.55484 R15 2.19100 0.00001 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00001 -0.00001 -0.00002 2.93589 R17 2.91667 0.00001 0.00001 0.00002 0.00003 2.91670 R18 2.88445 0.00001 0.00001 0.00002 0.00003 2.88448 R19 2.88375 0.00000 0.00001 0.00001 0.00002 2.88377 R20 2.83462 0.00000 0.00000 0.00001 0.00001 2.83463 R21 2.06085 -0.00000 -0.00000 -0.00000 -0.00001 2.06084 R22 2.05708 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05142 -0.00000 -0.00000 -0.00001 -0.00001 2.05142 R24 2.62650 0.00001 0.00002 0.00001 0.00003 2.62653 R25 2.63084 -0.00000 -0.00002 0.00000 -0.00001 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05692 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60838 -0.00001 -0.00001 -0.00001 -0.00001 2.60836 R30 2.62309 0.00000 0.00001 0.00000 0.00002 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00001 -0.00000 0.00000 2.58612 R33 2.77132 0.00001 0.00001 0.00001 0.00002 2.77134 R34 2.61410 0.00001 0.00001 0.00001 0.00002 2.61412 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61186 -0.00000 -0.00001 -0.00001 -0.00002 2.61185 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 0.00000 2.03548 R39 2.03385 0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64293 0.00001 0.00000 0.00001 0.00001 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04027 -0.00000 -0.00000 -0.00001 -0.00001 2.04026 R47 2.64347 0.00000 0.00000 0.00001 0.00001 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64118 0.00000 -0.00000 0.00000 0.00000 2.64118 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69649 -0.00000 -0.00000 -0.00001 -0.00001 2.69648 A1 1.55985 0.00000 0.00001 0.00001 0.00002 1.55986 A2 1.86519 -0.00000 0.00001 -0.00001 -0.00001 1.86518 A3 2.09288 0.00001 0.00001 0.00000 0.00001 2.09289 A4 1.91253 0.00000 -0.00000 0.00001 0.00000 1.91254 A5 2.26879 -0.00001 -0.00003 -0.00002 -0.00005 2.26874 A6 1.95400 -0.00000 -0.00001 0.00000 -0.00001 1.95399 A7 1.79012 -0.00000 0.00000 -0.00001 -0.00000 1.79012 A8 1.79141 0.00000 0.00001 -0.00001 0.00000 1.79141 A9 1.87194 -0.00000 -0.00000 -0.00003 -0.00003 1.87192 A10 1.89710 0.00001 0.00000 0.00004 0.00004 1.89714 A11 1.92970 -0.00000 -0.00002 0.00002 -0.00000 1.92970 A12 1.92137 -0.00000 0.00000 -0.00001 -0.00000 1.92137 A13 1.91162 0.00000 0.00004 -0.00002 0.00002 1.91164 A14 1.93119 -0.00000 -0.00002 -0.00000 -0.00003 1.93116 A15 1.93841 -0.00000 -0.00001 -0.00001 -0.00002 1.93839 A16 1.94776 0.00000 0.00001 0.00001 0.00002 1.94778 A17 1.85402 0.00000 0.00002 0.00000 0.00003 1.85405 A18 1.92313 0.00000 0.00000 0.00000 0.00001 1.92314 A19 1.91392 -0.00000 -0.00001 -0.00002 -0.00003 1.91389 A20 1.88444 -0.00000 -0.00002 0.00001 -0.00000 1.88443 A21 1.92870 0.00001 -0.00000 0.00004 0.00004 1.92874 A22 1.90201 -0.00000 0.00000 0.00001 0.00001 1.90202 A23 1.88109 -0.00000 0.00000 -0.00001 -0.00001 1.88108 A24 1.89017 0.00000 0.00002 0.00003 0.00005 1.89022 A25 1.95411 -0.00001 -0.00003 -0.00004 -0.00007 1.95403 A26 1.90721 0.00000 0.00001 -0.00002 -0.00001 1.90720 A27 2.13873 0.00001 0.00001 0.00000 0.00001 2.13874 A28 2.11073 -0.00001 -0.00001 -0.00000 -0.00001 2.11072 A29 2.03372 -0.00000 0.00000 -0.00000 0.00000 2.03372 A30 1.91593 0.00000 0.00000 0.00001 0.00001 1.91594 A31 1.93010 -0.00000 -0.00001 -0.00000 -0.00002 1.93009 A32 1.92199 -0.00000 0.00001 -0.00001 -0.00000 1.92199 A33 1.90191 0.00000 -0.00000 0.00000 -0.00000 1.90191 A34 1.89818 0.00000 0.00001 0.00000 0.00001 1.89818 A35 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A36 1.98672 -0.00000 0.00001 -0.00001 -0.00000 1.98672 A37 2.11756 0.00000 -0.00002 0.00001 -0.00001 2.11755 A38 2.17889 0.00000 0.00002 -0.00000 0.00001 2.17890 A39 2.07522 0.00001 0.00001 0.00000 0.00002 2.07524 A40 2.04804 -0.00000 -0.00000 0.00000 0.00000 2.04805 A41 2.15989 -0.00000 -0.00001 -0.00001 -0.00002 2.15987 A42 2.12917 0.00000 0.00000 0.00001 0.00001 2.12918 A43 2.05910 -0.00000 -0.00000 0.00000 -0.00000 2.05910 A44 2.09490 -0.00000 -0.00000 -0.00001 -0.00001 2.09489 A45 1.99990 0.00000 0.00001 0.00000 0.00001 1.99991 A46 2.07472 0.00001 -0.00001 0.00002 0.00002 2.07473 A47 2.20857 -0.00001 -0.00000 -0.00002 -0.00003 2.20854 A48 2.04411 0.00000 0.00001 0.00001 0.00001 2.04412 A49 2.11372 0.00000 0.00000 0.00000 0.00001 2.11373 A50 2.12535 -0.00000 -0.00001 -0.00001 -0.00002 2.12533 A51 2.06718 -0.00000 -0.00001 -0.00001 -0.00001 2.06717 A52 2.12259 -0.00000 0.00000 -0.00000 -0.00000 2.12259 A53 2.09341 0.00000 0.00000 0.00001 0.00001 2.09343 A54 1.92634 -0.00000 -0.00000 -0.00000 -0.00001 1.92633 A55 2.14118 -0.00000 0.00003 -0.00001 0.00002 2.14120 A56 2.21565 0.00000 -0.00002 0.00001 -0.00001 2.21564 A57 1.92430 -0.00000 -0.00002 -0.00000 -0.00002 1.92428 A58 2.10782 0.00000 0.00001 0.00000 0.00002 2.10784 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06743 -0.00000 -0.00001 -0.00001 -0.00002 2.06742 A61 2.08345 0.00000 0.00000 0.00001 0.00001 2.08347 A62 2.13230 0.00000 0.00000 -0.00000 0.00000 2.13230 A63 2.12467 -0.00000 0.00000 -0.00001 -0.00001 2.12465 A64 2.08361 0.00000 -0.00001 0.00001 0.00001 2.08362 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00415 0.00000 -0.00001 0.00001 0.00000 2.00416 A67 2.12308 -0.00000 -0.00001 -0.00002 -0.00002 2.12306 A68 2.15593 0.00000 0.00001 0.00001 0.00002 2.15595 A69 2.10849 -0.00000 -0.00000 0.00000 0.00000 2.10849 A70 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A72 2.10858 -0.00000 -0.00001 0.00000 -0.00000 2.10858 A73 2.07302 0.00000 -0.00000 0.00000 0.00000 2.07302 A74 2.10158 -0.00000 0.00001 -0.00001 0.00000 2.10159 A75 2.09064 -0.00000 -0.00000 -0.00001 -0.00001 2.09064 A76 2.10029 0.00000 0.00000 -0.00000 0.00000 2.10029 A77 2.09225 0.00000 -0.00000 0.00001 0.00000 2.09225 A78 2.09046 -0.00000 0.00001 -0.00001 -0.00000 2.09046 A79 2.10088 0.00000 -0.00000 0.00000 -0.00000 2.10088 A80 2.09185 0.00000 -0.00000 0.00000 0.00000 2.09185 A81 2.09329 0.00000 -0.00000 0.00001 0.00001 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09576 -0.00000 -0.00000 -0.00000 -0.00001 2.09576 A84 3.14136 0.00001 0.00000 0.00010 0.00010 3.14145 A85 3.14194 -0.00000 -0.00013 0.00015 0.00002 3.14196 D1 0.00561 -0.00000 0.00003 -0.00012 -0.00009 0.00553 D2 -3.12974 -0.00000 0.00000 -0.00006 -0.00006 -3.12980 D3 -0.00504 0.00000 -0.00003 0.00012 0.00009 -0.00495 D4 3.13706 0.00000 -0.00003 0.00005 0.00003 3.13708 D5 -2.88485 0.00000 0.00007 -0.00001 0.00006 -2.88480 D6 -0.80796 0.00000 0.00007 -0.00001 0.00006 -0.80791 D7 1.31504 -0.00000 0.00003 0.00002 0.00005 1.31509 D8 3.02667 -0.00000 -0.00010 -0.00007 -0.00017 3.02650 D9 0.01477 -0.00000 0.00002 0.00003 0.00006 0.01483 D10 -1.01264 -0.00000 0.00007 -0.00007 0.00001 -1.01263 D11 1.06235 0.00000 0.00009 -0.00000 0.00009 1.06243 D12 3.13021 0.00000 0.00011 -0.00003 0.00008 3.13029 D13 1.96923 -0.00001 -0.00008 -0.00019 -0.00027 1.96896 D14 -2.23897 0.00000 -0.00006 -0.00012 -0.00019 -2.23916 D15 -0.17111 -0.00000 -0.00004 -0.00015 -0.00019 -0.17130 D16 -0.02117 -0.00000 -0.00002 -0.00008 -0.00010 -0.02127 D17 3.12620 0.00000 0.00002 0.00002 0.00004 3.12624 D18 -3.01592 0.00000 0.00012 0.00004 0.00016 -3.01576 D19 0.13146 0.00000 0.00016 0.00013 0.00029 0.13175 D20 -0.00448 0.00000 -0.00003 0.00008 0.00006 -0.00442 D21 3.13062 0.00000 0.00001 0.00002 0.00003 3.13065 D22 0.00045 0.00000 0.00000 0.00002 0.00002 0.00047 D23 -3.13843 -0.00000 -0.00001 -0.00003 -0.00003 -3.13847 D24 -0.00404 0.00000 -0.00002 0.00002 -0.00000 -0.00404 D25 3.13220 -0.00000 -0.00001 -0.00003 -0.00004 3.13217 D26 0.01726 0.00000 0.00000 0.00008 0.00009 0.01735 D27 -3.13043 -0.00000 -0.00004 -0.00001 -0.00005 -3.13048 D28 -0.00809 -0.00000 0.00001 -0.00007 -0.00005 -0.00815 D29 3.13896 0.00000 0.00000 -0.00002 -0.00001 3.13894 D30 -0.92047 0.00000 0.00005 -0.00004 0.00001 -0.92046 D31 1.23292 0.00000 0.00005 -0.00004 0.00002 1.23293 D32 -3.00056 0.00000 0.00005 -0.00001 0.00004 -3.00052 D33 -2.98165 -0.00000 0.00004 -0.00006 -0.00002 -2.98167 D34 -0.82827 -0.00000 0.00005 -0.00006 -0.00001 -0.82828 D35 1.22144 -0.00000 0.00005 -0.00004 0.00001 1.22145 D36 1.17439 -0.00000 0.00005 -0.00004 0.00001 1.17439 D37 -2.95541 -0.00000 0.00005 -0.00004 0.00001 -2.95540 D38 -0.90570 0.00000 0.00005 -0.00002 0.00004 -0.90567 D39 1.28834 0.00000 -0.00010 0.00010 -0.00000 1.28833 D40 -0.79383 0.00000 -0.00011 0.00005 -0.00006 -0.79389 D41 -2.89777 0.00000 -0.00012 0.00008 -0.00004 -2.89781 D42 -2.94924 0.00000 -0.00010 0.00008 -0.00001 -2.94926 D43 1.25178 -0.00000 -0.00011 0.00003 -0.00007 1.25170 D44 -0.85216 -0.00000 -0.00011 0.00006 -0.00005 -0.85221 D45 -0.83376 0.00000 -0.00006 0.00006 -0.00001 -0.83377 D46 -2.91592 0.00000 -0.00007 0.00001 -0.00007 -2.91599 D47 1.26332 0.00000 -0.00008 0.00004 -0.00005 1.26328 D48 -3.03825 -0.00000 -0.00002 -0.00006 -0.00009 -3.03834 D49 0.10375 -0.00000 -0.00008 -0.00005 -0.00014 0.10361 D50 1.18577 0.00000 -0.00004 -0.00003 -0.00007 1.18570 D51 -1.95542 0.00000 -0.00009 -0.00002 -0.00012 -1.95553 D52 -0.93548 0.00000 -0.00005 -0.00001 -0.00006 -0.93554 D53 2.20652 0.00000 -0.00011 -0.00000 -0.00011 2.20641 D54 1.12683 0.00000 0.00004 0.00010 0.00014 1.12696 D55 -0.97228 0.00000 0.00005 0.00009 0.00014 -0.97214 D56 -3.06698 0.00000 0.00005 0.00010 0.00015 -3.06683 D57 -1.04061 0.00000 0.00003 0.00009 0.00012 -1.04049 D58 -3.13972 -0.00000 0.00004 0.00009 0.00013 -3.13960 D59 1.04877 0.00000 0.00004 0.00009 0.00014 1.04890 D60 -3.11254 0.00000 0.00006 0.00009 0.00014 -3.11240 D61 1.07154 0.00000 0.00007 0.00008 0.00015 1.07168 D62 -1.02316 0.00000 0.00007 0.00009 0.00016 -1.02300 D63 1.84745 0.00000 0.00001 -0.00014 -0.00012 1.84732 D64 -1.28719 0.00000 -0.00002 -0.00007 -0.00010 -1.28729 D65 -2.27370 -0.00000 0.00001 -0.00015 -0.00013 -2.27384 D66 0.87484 -0.00000 -0.00002 -0.00008 -0.00010 0.87474 D67 -0.18382 -0.00000 -0.00001 -0.00016 -0.00017 -0.18399 D68 2.96472 -0.00000 -0.00005 -0.00009 -0.00014 2.96458 D69 0.00588 0.00000 -0.00004 0.00003 -0.00001 0.00588 D70 3.13921 -0.00000 -0.00004 0.00000 -0.00004 3.13917 D71 -3.13610 0.00000 0.00002 0.00002 0.00004 -3.13606 D72 -0.00277 0.00000 0.00001 -0.00001 0.00000 -0.00277 D73 -3.14107 0.00000 0.00005 -0.00000 0.00004 -3.14103 D74 0.00715 0.00000 0.00005 -0.00001 0.00005 0.00719 D75 0.00091 -0.00000 -0.00001 0.00000 -0.00000 0.00090 D76 -3.13406 -0.00000 -0.00000 0.00000 -0.00000 -3.13406 D77 3.13606 -0.00000 -0.00002 -0.00002 -0.00004 3.13602 D78 -0.00256 -0.00000 -0.00001 -0.00002 -0.00004 -0.00260 D79 0.00261 0.00000 -0.00001 0.00001 0.00000 0.00261 D80 -3.13601 0.00000 -0.00000 0.00001 0.00000 -3.13601 D81 0.00095 0.00000 0.00001 -0.00000 0.00000 0.00095 D82 -3.14074 0.00000 -0.00001 -0.00000 -0.00001 -3.14074 D83 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 -0.00001 0.00000 -0.00001 -0.00591 D85 0.00376 -0.00000 0.00002 -0.00011 -0.00008 0.00368 D86 -3.13838 -0.00000 0.00002 -0.00003 -0.00001 -3.13839 D87 -3.14078 -0.00000 0.00003 -0.00006 -0.00003 -3.14081 D88 0.00026 0.00000 0.00003 0.00002 0.00005 0.00030 D89 -3.05870 0.00000 -0.00005 -0.00002 -0.00007 -3.05878 D90 0.08268 0.00000 -0.00006 -0.00001 -0.00007 0.08262 D91 0.08596 -0.00000 -0.00006 -0.00007 -0.00013 0.08582 D92 -3.05584 -0.00000 -0.00007 -0.00006 -0.00013 -3.05597 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13805 -0.00000 0.00000 -0.00001 -0.00001 3.13804 D97 3.13974 -0.00000 -0.00000 -0.00000 -0.00001 3.13974 D98 -0.00115 0.00000 -0.00000 0.00001 0.00000 -0.00114 D99 -0.00176 -0.00000 0.00001 -0.00001 0.00000 -0.00175 D100 3.14054 0.00000 0.00001 0.00000 0.00001 3.14055 D101 -3.13906 0.00000 -0.00001 0.00001 -0.00000 -3.13906 D102 0.00890 -0.00000 -0.00001 -0.00000 -0.00001 0.00889 D103 0.00274 -0.00000 -0.00000 -0.00001 -0.00001 0.00273 D104 -3.13249 -0.00000 -0.00000 -0.00002 -0.00002 -3.13251 D105 3.13994 -0.00000 0.00001 -0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 0.00000 0.00019 D107 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D108 3.14158 0.00000 -0.00001 0.00001 0.00001 3.14159 D109 -0.00189 -0.00000 -0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D111 3.13342 0.00000 0.00000 0.00001 0.00001 3.13343 D112 -0.00487 0.00000 0.00000 0.00000 0.00001 -0.00486 D113 0.00014 -0.00000 0.00000 -0.00001 -0.00000 0.00013 D114 -3.14074 0.00000 -0.00000 0.00000 -0.00000 -3.14074 D115 3.13986 -0.00000 0.00001 -0.00001 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00001 -0.00001 -0.00000 -3.13991 D119 3.13843 0.00000 0.00000 0.00001 0.00001 3.13844 D120 -0.00160 0.00000 0.00001 -0.00000 0.00001 -0.00160 D121 0.00074 -0.00000 -0.00000 0.00000 -0.00000 0.00074 D122 3.14078 0.00000 -0.00001 0.00001 0.00000 3.14078 D123 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14157 D124 -0.00153 -0.00000 -0.00001 0.00001 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000754 0.000006 NO RMS Displacement 0.000185 0.000004 NO Predicted change in Energy=-6.171846D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743625 -1.570768 2.601778 2 9 0 -3.556393 -0.945715 1.733658 3 9 0 -6.924754 -0.955574 -1.506246 4 8 0 -0.782369 0.315336 -1.214544 5 7 0 -2.183045 1.986157 0.809911 6 7 0 1.563129 -1.044144 0.236837 7 7 0 -1.974577 2.727431 -0.299076 8 7 0 -3.796521 3.457656 0.804410 9 7 0 8.658576 0.775245 -1.744707 10 6 0 -1.502777 -0.184773 -0.115732 11 6 0 -0.864194 -1.546800 0.272583 12 6 0 -1.375728 0.813160 1.054836 13 6 0 -2.968349 -0.395615 -0.486596 14 6 0 -0.773756 -2.474441 -0.935744 15 6 0 0.491437 -1.365447 0.888572 16 6 0 -3.929317 -0.768437 0.445799 17 6 0 -3.407633 -0.220170 -1.795945 18 6 0 2.655807 -0.935437 1.065399 19 6 0 -5.260872 -0.963082 0.138773 20 6 0 -4.734985 -0.405348 -2.157383 21 6 0 -3.278191 2.424841 1.443649 22 6 0 2.396141 -1.184314 2.385801 23 6 0 -5.638458 -0.773911 -1.178518 24 6 0 3.952320 -0.572903 0.483732 25 6 0 -2.967178 3.596978 -0.254167 26 6 0 5.120554 -0.540897 1.252554 27 6 0 4.028667 -0.249979 -0.874916 28 6 0 6.331218 -0.193814 0.685577 29 6 0 5.234774 0.097783 -1.453222 30 6 0 6.394816 0.128189 -0.674240 31 6 0 7.643685 0.485369 -1.264865 32 1 0 -1.519438 -1.987170 1.024932 33 1 0 -0.332356 1.112407 1.137189 34 1 0 -1.699223 0.378667 1.995587 35 1 0 -0.097846 -2.051354 -1.674401 36 1 0 -1.754316 -2.609023 -1.389263 37 1 0 -0.395136 -3.448782 -0.632302 38 1 0 -1.020639 1.252942 -1.304711 39 1 0 -2.679206 0.062603 -2.540971 40 1 0 -5.972209 -1.247674 0.898357 41 1 0 -5.068864 -0.268372 -3.174865 42 1 0 -3.646512 1.972644 2.349224 43 1 0 3.070649 -1.162504 3.224198 44 1 0 -3.088297 4.355665 -1.008944 45 1 0 5.089027 -0.794435 2.302639 46 1 0 3.125959 -0.275245 -1.466648 47 1 0 7.228920 -0.172832 1.286100 48 1 0 5.285433 0.346701 -2.503306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431081 0.000000 3 F 8.721145 4.673643 0.000000 4 O 4.522207 4.239971 6.279268 0.000000 5 N 4.942459 3.366788 6.041703 2.975223 0.000000 6 N 2.557708 5.334761 8.665469 3.075070 4.852315 7 N 5.854749 4.486218 6.286974 2.842119 1.350111 8 N 7.009173 4.506755 5.882310 4.799527 2.183723 9 N 9.329639 12.816637 15.680969 9.466997 11.204156 10 C 3.788425 2.866463 5.650266 1.405875 2.456118 11 C 2.830337 3.121535 6.343830 2.384490 3.809183 12 C 3.545109 2.882662 6.362331 2.397913 1.444877 13 C 4.969687 2.361765 4.123880 2.411196 2.823202 14 C 3.953875 4.147985 6.361384 2.803687 4.993029 15 C 1.743797 4.156353 7.804041 2.978374 4.288623 16 C 5.208490 1.352435 3.580243 3.719487 3.281742 17 C 6.196533 3.606472 3.604842 2.741680 3.627393 18 C 2.533880 6.248048 9.919724 4.310873 5.658222 19 C 6.518409 2.334354 2.339797 4.850032 4.315259 20 C 7.350033 4.101375 2.349855 4.126924 4.586559 21 C 5.786291 3.394430 5.781567 4.212497 1.339184 22 C 1.710791 5.992903 10.103438 5.031338 5.788287 23 C 7.460335 3.584031 1.339764 4.976882 4.848886 24 C 3.972100 7.621159 11.064231 5.107875 6.655665 25 C 6.973670 4.993463 6.160831 4.057694 2.083716 26 C 4.694523 8.699698 12.364157 6.454782 7.741091 27 C 4.962196 8.051201 10.994266 4.856027 6.813539 28 C 6.065396 9.971393 13.457532 7.380569 8.789790 29 C 6.276743 9.409022 12.205183 6.025803 7.981965 30 C 6.749423 10.294552 13.389464 7.199926 8.901374 31 C 8.172482 11.682503 14.641517 8.427920 10.154885 32 H 2.789496 2.395017 6.057103 3.295460 4.034096 33 H 3.240708 3.871182 7.397568 2.523585 2.072582 34 H 3.183594 2.296012 6.430335 3.339097 2.055221 35 H 4.384603 4.979844 6.916335 2.506245 5.178934 36 H 4.821420 3.970731 5.429642 3.086597 5.112323 37 H 3.909346 4.675110 7.043847 3.828517 5.900437 38 H 5.132897 4.527231 6.306880 0.971600 2.521987 39 H 6.389956 4.478684 4.486872 2.328364 3.895465 40 H 6.936026 2.573922 2.602842 5.817370 4.982293 41 H 8.297642 5.180730 2.588603 4.749486 5.411958 42 H 5.647376 2.983934 5.846878 4.863171 2.124006 43 H 2.443180 6.796057 11.060200 6.060709 6.583627 44 H 7.927393 5.987121 6.570767 4.656591 3.121264 45 H 4.424331 8.665444 12.604147 6.933647 7.927355 46 H 4.889375 7.439443 10.073791 3.960729 6.203401 47 H 6.763452 10.822228 14.447712 8.406680 9.668147 48 H 7.096943 9.889393 12.319851 6.203234 8.333270 6 7 8 9 10 6 N 0.000000 7 N 5.198783 0.000000 8 N 7.022407 2.251753 0.000000 9 N 7.588284 10.907099 12.993182 0.000000 10 C 3.203530 2.955866 4.401729 10.335777 0.000000 11 C 2.479081 4.452953 5.824600 10.007222 1.553607 12 C 3.571496 2.419944 3.593927 10.417588 1.543451 13 C 4.634463 3.282706 4.147320 11.753261 1.526400 14 C 2.980223 5.376503 6.881499 10.009184 2.538990 15 C 1.294805 4.923757 6.454146 8.844143 2.525769 16 C 5.503331 4.073934 4.243360 12.869978 2.558139 17 C 5.433196 3.603140 4.521005 12.107307 2.540246 18 C 1.375601 6.059608 7.810245 6.845171 4.387754 19 C 6.825188 4.960981 4.704288 14.153456 3.846273 20 C 6.768057 4.570280 4.957392 13.451824 3.829381 21 C 6.076894 2.197286 1.320606 12.464878 3.520491 22 C 2.309027 6.450852 7.899225 7.753648 4.739020 23 C 7.344325 5.143621 5.023036 14.391860 4.310505 24 C 2.447704 6.828843 8.740296 5.378874 5.501644 25 C 6.504212 1.320374 1.351964 12.055789 4.057743 26 C 3.733659 7.964320 9.782816 4.820104 6.772558 27 C 2.818788 6.725734 8.820446 4.821169 5.583681 28 C 4.864061 8.859426 10.766543 3.501707 7.874875 29 C 4.200151 7.760273 9.896966 3.502333 6.874832 30 C 5.054663 8.771747 10.822898 2.586347 7.923500 31 C 6.447300 9.923233 11.999780 1.159431 9.242693 32 H 3.318526 4.918090 5.905918 10.903843 2.133079 33 H 3.009022 2.714415 4.196591 9.447532 2.149970 34 H 3.969954 3.295147 3.911232 11.019577 2.194020 35 H 2.725095 5.315113 7.083354 9.201604 2.808453 36 H 4.012292 5.451124 6.766639 10.954813 2.749934 37 H 3.220636 6.383673 7.831504 10.052341 3.485322 38 H 3.785345 2.023713 4.124885 9.700979 1.926955 39 H 5.190233 3.553013 4.895544 11.388029 2.706837 40 H 7.567057 5.763364 5.184841 15.004594 4.704674 41 H 7.498324 5.178765 5.597926 13.841138 4.699177 42 H 6.379934 3.221578 2.148072 13.023411 3.914851 43 H 3.348276 7.280066 8.623183 7.724624 5.746940 44 H 7.235031 2.096529 2.143888 12.302430 4.891553 45 H 4.094124 8.310653 9.963832 5.620194 7.047843 46 H 2.436289 6.032806 8.186147 5.638324 4.822692 47 H 5.827634 9.778990 11.617780 3.482608 8.843518 48 H 4.826839 7.951996 10.153862 3.483851 7.215454 11 12 13 14 15 11 C 0.000000 12 C 2.538307 0.000000 13 C 2.515760 2.524598 0.000000 14 C 1.526024 3.890128 3.056058 0.000000 15 C 1.500023 2.874070 3.847309 2.481675 0.000000 16 C 3.167149 3.064832 1.389898 3.844045 4.482805 17 C 3.536642 3.650119 1.392173 3.571973 4.870425 18 C 3.659608 4.394426 5.859286 4.258522 2.213747 19 C 4.437275 4.369045 2.443106 4.855204 5.814909 20 C 4.710697 4.804968 2.431589 4.633021 6.124959 21 C 4.792986 2.523502 3.431738 5.994721 5.374430 22 C 3.902163 4.470835 6.135998 4.769207 2.429486 23 C 5.049420 5.067300 2.784123 5.159076 6.496029 24 C 4.918523 5.534928 6.990610 5.288341 3.573476 25 C 5.581976 3.463502 3.999352 6.491361 6.155772 26 C 6.147308 6.638843 8.275029 6.578003 4.716046 27 C 5.190240 5.836240 7.009297 5.292938 4.106843 28 C 7.333150 7.781218 9.375322 7.636137 5.959611 29 C 6.548318 7.106395 8.274602 6.556413 5.488559 30 C 7.509680 7.990009 9.379683 7.630891 6.286749 31 C 8.881299 9.318706 10.676943 8.928724 7.695288 32 H 1.090550 2.804174 2.630040 2.153538 2.109206 33 H 2.846362 1.088556 3.443729 4.166217 2.623015 34 H 2.715408 1.085562 2.893342 4.193973 3.011047 35 H 2.152350 4.157783 3.520248 1.086955 2.717822 36 H 2.163877 4.222355 2.681018 1.088710 3.431971 37 H 2.157862 4.687446 3.995558 1.088472 2.727519 38 H 3.217280 2.426306 2.679669 3.753728 3.735349 39 H 3.714907 3.897720 2.124623 3.555853 4.884063 40 H 5.154890 5.039758 3.415739 5.647371 6.464726 41 H 5.585564 5.718333 3.413963 5.322439 6.973668 42 H 4.943706 2.859424 3.756386 6.230595 5.513527 43 H 4.933833 5.327255 7.129349 5.814271 3.485494 44 H 6.436462 4.443133 4.781412 7.211991 7.010435 45 H 6.334669 6.777494 8.535819 6.905199 4.843911 46 H 4.534655 5.273300 6.173782 4.508447 3.698149 47 H 8.271245 8.664042 10.352602 8.618399 6.853760 48 H 7.007769 7.566309 8.528955 6.865119 6.117082 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616318 6.742715 0.000000 19 C 1.380286 2.780206 7.970773 0.000000 20 C 2.749089 1.388088 8.080293 2.420735 0.000000 21 C 3.408328 4.184234 6.829852 4.136635 4.806210 22 C 6.629328 7.218059 1.368513 7.982978 8.491188 23 C 2.357879 2.380005 8.593956 1.383333 1.382129 24 C 7.884154 7.712993 1.466531 9.227901 9.081455 25 C 4.524655 4.140254 7.341798 5.119529 4.771371 26 C 9.088608 9.062350 2.503131 10.449534 10.429654 27 C 8.083477 7.493180 2.473746 9.371853 8.858355 28 C 10.279410 10.050068 3.768675 11.630448 11.427511 29 C 9.398786 8.655042 3.749942 10.668574 10.007251 30 C 10.423347 9.872568 4.258853 11.734860 11.240856 31 C 11.765746 11.086545 5.685749 13.061233 12.442726 32 H 2.761924 3.826868 4.305862 3.978991 4.792602 33 H 4.117490 4.453804 3.623250 5.440106 5.704465 34 H 2.948052 4.201546 4.643103 4.234784 5.203623 35 H 4.563036 3.784535 4.041581 5.579317 4.944256 36 H 3.389077 2.933507 5.317466 4.164127 3.785575 37 H 4.564755 4.566524 4.302017 5.518030 5.515673 38 H 3.951034 2.847650 4.891082 4.997398 4.156120 39 H 3.342783 1.079644 6.516468 3.859800 2.142975 40 H 2.146598 3.859025 8.635280 1.078870 3.402615 41 H 3.828556 2.159498 8.837158 3.391119 1.079586 42 H 3.349109 4.695522 7.058638 4.013819 5.210482 43 H 7.541507 8.249726 2.209992 8.886724 9.511184 44 H 5.392589 4.653990 8.080433 5.858875 5.166985 45 H 9.207555 9.451001 2.733350 10.575026 10.796036 46 H 7.326501 6.542118 2.658601 8.566764 7.892305 47 H 11.205673 11.074182 4.641512 12.567249 12.451773 48 H 9.739219 8.740201 4.614593 10.950830 10.054552 21 22 23 24 25 21 C 0.000000 22 C 6.790560 0.000000 23 C 4.762209 8.799295 0.000000 24 C 7.885950 2.532465 9.735836 0.000000 25 C 2.086435 7.654762 5.205269 8.112450 0.000000 26 C 8.909043 3.020043 11.032712 1.398886 9.208888 27 C 8.119150 3.764359 9.686072 1.398583 8.007887 28 C 9.988632 4.399623 12.127840 2.417355 10.085306 29 C 9.288576 4.943653 10.911575 2.417912 8.997450 30 C 10.164996 5.203452 12.077573 2.792529 9.992792 31 C 11.418625 6.606960 13.341985 4.219444 11.103785 32 H 4.768058 4.222358 4.826335 5.677427 5.908870 33 H 3.239498 3.778711 6.088958 4.650347 3.879594 34 H 2.642841 4.400817 5.188540 5.927152 4.126333 35 H 6.314520 4.843240 5.707552 4.821535 6.492595 36 H 5.973891 5.788541 4.301001 6.341892 6.424478 37 H 6.864477 4.693400 5.911490 5.330722 7.510068 38 H 3.744780 5.588783 5.044631 5.591294 3.222912 39 H 4.670777 7.182412 3.363511 7.316409 4.219503 40 H 4.587205 8.499752 2.156212 9.956079 5.816285 41 H 5.638314 9.353409 2.136682 9.739601 5.280955 42 H 1.077130 6.817726 4.894525 8.228130 3.142865 43 H 7.506476 1.076264 9.766445 2.938558 8.438427 44 H 3.127196 8.502631 5.731023 8.722910 1.077017 45 H 9.006217 2.722234 11.278201 2.156293 9.524925 46 H 7.534816 4.024973 8.783319 2.139032 7.320556 47 H 10.824607 5.058476 13.115069 3.397051 10.979267 48 H 9.655713 5.881785 11.060842 3.397832 9.150329 26 27 28 29 30 26 C 0.000000 27 C 2.408938 0.000000 28 C 1.381172 2.782091 0.000000 29 C 2.782478 1.382052 2.421090 0.000000 30 C 2.404986 2.404567 1.398868 1.397654 0.000000 31 C 3.709018 3.709603 2.447056 2.447153 1.426916 32 H 6.799486 6.116267 8.060030 7.490504 8.366442 33 H 5.699206 4.992313 6.805394 6.223554 7.035966 34 H 6.921492 6.437679 8.156705 7.749419 8.526675 35 H 6.170919 4.572990 7.095971 5.753655 6.921372 36 H 7.649848 6.266780 8.689882 7.495216 8.626236 37 H 6.513933 5.464544 7.587849 6.704321 7.674629 38 H 6.889972 5.285735 7.752687 6.362911 7.526722 39 H 8.694326 6.918744 9.574137 7.988462 9.264279 40 H 11.120898 10.205754 12.350312 11.529815 12.542303 41 H 11.113080 9.383772 12.036213 10.452898 11.739947 42 H 9.185969 8.616468 10.344871 9.841288 10.647612 43 H 2.911337 4.307347 4.244322 5.305659 5.283351 44 H 9.822216 8.478273 10.597001 9.359512 10.388119 45 H 1.080719 3.393767 2.125717 3.863132 3.379072 46 H 3.382757 1.079660 3.861656 2.141595 3.387639 47 H 2.140515 3.862326 1.080249 3.399079 2.151575 48 H 3.862837 2.141761 3.399235 1.080372 2.150340 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353459 3.321015 0.000000 34 H 9.896053 2.563528 1.773005 0.000000 35 H 8.156837 3.051466 4.239035 4.683826 0.000000 36 H 9.895108 2.504038 4.717411 4.515145 1.770929 37 H 8.972198 2.479272 4.892800 4.822428 1.768377 38 H 8.698349 4.021736 2.540937 3.480920 3.450593 39 H 10.410056 4.273441 4.487611 4.651948 3.447199 40 H 13.895162 4.515534 6.118412 4.701841 6.463214 41 H 12.877311 5.761162 6.552470 6.205378 5.490122 42 H 11.947476 4.685971 3.632171 2.541212 6.706352 43 H 6.616633 5.156136 4.594701 5.161044 5.901329 44 H 11.411404 6.843210 4.766532 5.174288 7.101798 45 H 4.570696 6.835712 5.863934 6.895708 6.655850 46 H 4.585749 5.542416 4.545932 5.974702 3.686549 47 H 2.666961 8.938332 7.671174 8.973252 8.122493 48 H 2.667268 8.012596 6.737883 8.308218 5.951256 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931946 4.790574 0.000000 39 H 3.052775 4.603240 2.386648 0.000000 40 H 4.987695 6.188015 5.968638 4.938590 0.000000 41 H 4.433198 6.198659 4.711687 2.494359 4.285581 42 H 6.208733 6.989479 4.556800 5.338347 4.228987 43 H 6.830573 5.666686 6.563844 8.234009 9.337562 44 H 7.101481 8.264646 3.740265 4.576554 6.584236 45 H 7.984624 6.762802 7.384629 9.194592 11.159228 46 H 5.410138 4.813064 4.422201 5.913397 9.450690 47 H 9.684581 8.516945 8.763581 10.624164 13.250488 48 H 7.715923 7.083447 6.482627 7.969794 11.867934 41 42 43 44 45 41 H 0.000000 42 H 6.128686 0.000000 43 H 10.392264 7.464248 0.000000 44 H 5.476822 4.155441 9.289904 0.000000 45 H 11.552599 9.163435 2.249133 10.215613 0.000000 46 H 8.370972 8.091988 4.774341 7.763492 4.281439 47 H 13.082233 11.135902 4.693281 11.498673 2.449261 48 H 10.394266 10.294192 6.323550 9.403418 4.943468 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474834 4.290298 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898269 0.0621388 0.0603707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9229063449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8830858182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000006 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2807 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3276 550. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 5 cycles NFock= 5 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 0.000004151 -0.000007543 0.000001063 2 9 -0.000000643 -0.000002270 -0.000001025 3 9 0.000001551 -0.000000234 0.000000405 4 8 -0.000002892 0.000003228 0.000003198 5 7 0.000003036 -0.000005655 0.000000761 6 7 -0.000000022 -0.000002070 -0.000004179 7 7 0.000001905 -0.000001196 0.000006027 8 7 -0.000007458 -0.000005838 0.000003013 9 7 0.000000960 0.000007161 -0.000000576 10 6 0.000001376 0.000003599 -0.000000672 11 6 0.000000213 -0.000001890 -0.000000489 12 6 -0.000005745 -0.000001816 -0.000003385 13 6 -0.000000226 -0.000000122 0.000002824 14 6 0.000001168 0.000001582 -0.000004926 15 6 -0.000001194 0.000001432 -0.000001403 16 6 -0.000001571 -0.000002299 -0.000000432 17 6 -0.000000759 0.000001269 -0.000000949 18 6 0.000000516 -0.000003680 -0.000001741 19 6 0.000004358 -0.000001501 0.000001157 20 6 -0.000000115 0.000001945 -0.000000300 21 6 -0.000001254 0.000002474 0.000007047 22 6 -0.000001215 0.000002239 -0.000002720 23 6 -0.000002693 -0.000000513 -0.000002842 24 6 0.000000418 0.000000484 0.000000221 25 6 0.000001120 0.000000810 0.000005548 26 6 -0.000000413 -0.000000693 0.000000297 27 6 0.000000768 0.000002680 -0.000001265 28 6 0.000002188 0.000001492 0.000000198 29 6 -0.000001810 0.000004263 -0.000002388 30 6 -0.000000626 0.000004247 -0.000000339 31 6 -0.000002187 0.000000596 0.000002550 32 1 0.000002006 -0.000003175 -0.000003645 33 1 -0.000001169 -0.000000828 0.000001913 34 1 0.000002189 -0.000003528 0.000000555 35 1 0.000000915 0.000001593 -0.000002679 36 1 0.000001348 0.000001765 -0.000002784 37 1 0.000000900 0.000000954 -0.000004052 38 1 0.000000334 -0.000000054 0.000002290 39 1 -0.000000545 0.000002866 0.000000196 40 1 -0.000000480 -0.000003356 -0.000001458 41 1 0.000000646 0.000002768 -0.000000354 42 1 0.000001553 -0.000005448 0.000002840 43 1 0.000000296 -0.000003359 -0.000001140 44 1 -0.000001542 0.000000170 0.000006221 45 1 0.000000581 -0.000001275 -0.000001875 46 1 0.000000813 0.000003176 -0.000000662 47 1 -0.000000324 0.000000488 -0.000000422 48 1 -0.000000424 0.000005062 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007543 RMS 0.000002625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004553 RMS 0.000001227 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= -6.54D-09 DEPred=-6.17D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.11D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00111 0.00247 0.00390 0.00609 0.00692 Eigenvalues --- 0.00883 0.01019 0.01313 0.01355 0.01594 Eigenvalues --- 0.01761 0.01846 0.01904 0.02105 0.02117 Eigenvalues --- 0.02178 0.02182 0.02187 0.02221 0.02225 Eigenvalues --- 0.02228 0.02238 0.02255 0.02256 0.02260 Eigenvalues --- 0.02285 0.02296 0.02315 0.02319 0.02332 Eigenvalues --- 0.02440 0.02504 0.02537 0.02901 0.03120 Eigenvalues --- 0.03960 0.04512 0.04937 0.05171 0.05560 Eigenvalues --- 0.05670 0.05752 0.05896 0.05985 0.06239 Eigenvalues --- 0.07254 0.07881 0.08273 0.09235 0.12526 Eigenvalues --- 0.15307 0.15728 0.15949 0.15973 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16017 0.16033 0.16069 0.16656 0.16865 Eigenvalues --- 0.18128 0.19079 0.19797 0.22016 0.22250 Eigenvalues --- 0.22715 0.23165 0.23396 0.23602 0.24007 Eigenvalues --- 0.24062 0.24597 0.24852 0.24929 0.24993 Eigenvalues --- 0.25103 0.25245 0.25513 0.25882 0.27575 Eigenvalues --- 0.27929 0.28810 0.29422 0.29694 0.30233 Eigenvalues --- 0.31640 0.32611 0.33445 0.34477 0.34945 Eigenvalues --- 0.34970 0.35005 0.35124 0.35269 0.35810 Eigenvalues --- 0.35920 0.35934 0.35950 0.36022 0.36061 Eigenvalues --- 0.36146 0.36255 0.36348 0.36482 0.36524 Eigenvalues --- 0.37054 0.40871 0.41419 0.42155 0.42896 Eigenvalues --- 0.43468 0.45055 0.45967 0.46473 0.47075 Eigenvalues --- 0.47284 0.47481 0.47870 0.48137 0.48322 Eigenvalues --- 0.48711 0.49430 0.50040 0.50719 0.52585 Eigenvalues --- 0.53279 0.53676 0.55733 0.57415 0.61203 Eigenvalues --- 0.64939 0.65586 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.91799260D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45429 -0.45429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016169 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 -0.00002 0.00001 -0.00000 3.29530 R2 3.23293 -0.00000 0.00000 -0.00000 -0.00000 3.23293 R3 2.55573 -0.00000 -0.00001 0.00000 -0.00001 2.55573 R4 2.53179 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65672 -0.00000 0.00000 -0.00001 -0.00000 2.65672 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73042 -0.00000 -0.00000 -0.00001 -0.00001 2.73041 R9 2.53069 0.00000 -0.00000 0.00000 0.00000 2.53069 R10 2.44683 0.00000 0.00001 -0.00000 0.00001 2.44683 R11 2.59951 0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49514 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 0.00000 2.49558 R14 2.55484 0.00000 -0.00000 0.00000 0.00000 2.55484 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93589 0.00000 -0.00001 0.00001 0.00000 2.93590 R17 2.91670 -0.00000 0.00001 -0.00002 -0.00000 2.91670 R18 2.88448 0.00000 0.00001 -0.00000 0.00001 2.88449 R19 2.88377 0.00000 0.00001 -0.00000 0.00001 2.88378 R20 2.83463 -0.00000 0.00000 -0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05142 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00001 -0.00000 0.00001 2.62654 R25 2.63083 0.00000 -0.00001 0.00000 -0.00000 2.63082 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00001 -0.00000 -0.00001 2.60835 R30 2.62311 -0.00000 0.00001 -0.00000 0.00000 2.62311 R31 2.04023 0.00000 -0.00000 0.00000 -0.00000 2.04023 R32 2.58612 -0.00000 0.00000 -0.00000 0.00000 2.58612 R33 2.77134 0.00000 0.00001 -0.00000 0.00001 2.77135 R34 2.61412 0.00000 0.00001 0.00000 0.00001 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 -0.00001 0.00000 -0.00001 2.61184 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 -0.00000 0.00000 -0.00000 2.03384 R40 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R49 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R50 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00001 -0.00001 0.00000 1.55986 A2 1.86518 0.00000 -0.00000 0.00001 0.00000 1.86518 A3 2.09289 -0.00000 0.00001 -0.00001 -0.00000 2.09289 A4 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A5 2.26874 0.00000 -0.00002 0.00001 -0.00001 2.26873 A6 1.95399 -0.00000 -0.00000 -0.00000 -0.00001 1.95398 A7 1.79012 -0.00000 -0.00000 0.00000 -0.00000 1.79011 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87192 -0.00000 -0.00001 0.00001 0.00000 1.87192 A10 1.89714 -0.00000 0.00002 -0.00001 0.00000 1.89714 A11 1.92970 0.00000 -0.00000 -0.00000 -0.00000 1.92969 A12 1.92137 0.00000 -0.00000 0.00001 0.00001 1.92138 A13 1.91164 0.00000 0.00001 -0.00000 0.00001 1.91165 A14 1.93116 -0.00000 -0.00001 -0.00001 -0.00002 1.93114 A15 1.93839 -0.00000 -0.00001 0.00000 -0.00001 1.93838 A16 1.94778 0.00000 0.00001 0.00001 0.00001 1.94779 A17 1.85405 0.00000 0.00001 0.00000 0.00002 1.85406 A18 1.92314 -0.00000 0.00000 -0.00001 -0.00001 1.92313 A19 1.91389 0.00000 -0.00001 0.00000 -0.00001 1.91387 A20 1.88443 0.00000 -0.00000 0.00000 0.00000 1.88443 A21 1.92874 -0.00000 0.00002 -0.00002 -0.00000 1.92873 A22 1.90202 0.00000 0.00000 -0.00001 -0.00001 1.90202 A23 1.88108 0.00000 -0.00000 0.00002 0.00002 1.88110 A24 1.89022 0.00000 0.00002 0.00000 0.00002 1.89024 A25 1.95403 0.00000 -0.00003 0.00001 -0.00002 1.95401 A26 1.90720 -0.00000 -0.00000 -0.00000 -0.00001 1.90719 A27 2.13874 0.00000 0.00000 0.00001 0.00001 2.13875 A28 2.11072 -0.00000 -0.00001 -0.00001 -0.00001 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00001 1.91594 A31 1.93009 -0.00000 -0.00001 0.00000 -0.00001 1.93008 A32 1.92199 -0.00000 -0.00000 -0.00000 -0.00001 1.92198 A33 1.90191 0.00000 -0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 0.00000 1.89819 A35 1.89522 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 -0.00000 0.00000 0.00000 1.98672 A37 2.11755 0.00000 -0.00001 0.00001 0.00000 2.11755 A38 2.17890 -0.00000 0.00001 -0.00001 -0.00001 2.17890 A39 2.07524 0.00000 0.00001 0.00000 0.00001 2.07525 A40 2.04805 -0.00000 0.00000 -0.00000 0.00000 2.04805 A41 2.15987 -0.00000 -0.00001 0.00000 -0.00001 2.15986 A42 2.12918 0.00000 0.00001 0.00000 0.00001 2.12919 A43 2.05910 -0.00000 -0.00000 -0.00000 -0.00000 2.05910 A44 2.09489 -0.00000 -0.00001 0.00000 -0.00001 2.09488 A45 1.99991 0.00000 0.00001 -0.00000 0.00000 1.99991 A46 2.07473 0.00000 0.00001 0.00000 0.00001 2.07474 A47 2.20854 -0.00000 -0.00001 -0.00000 -0.00002 2.20853 A48 2.04412 0.00000 0.00001 0.00000 0.00001 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00001 2.11373 A50 2.12533 -0.00000 -0.00001 -0.00001 -0.00001 2.12532 A51 2.06717 -0.00000 -0.00001 -0.00000 -0.00001 2.06716 A52 2.12259 -0.00000 -0.00000 -0.00000 -0.00000 2.12258 A53 2.09343 0.00000 0.00001 0.00000 0.00001 2.09344 A54 1.92633 0.00000 -0.00000 0.00000 0.00000 1.92633 A55 2.14120 -0.00000 0.00001 -0.00001 -0.00001 2.14119 A56 2.21564 0.00000 -0.00001 0.00001 0.00001 2.21564 A57 1.92428 0.00000 -0.00001 0.00001 -0.00000 1.92428 A58 2.10784 -0.00000 0.00001 -0.00001 0.00000 2.10784 A59 2.25107 -0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06742 -0.00000 -0.00001 -0.00000 -0.00001 2.06741 A61 2.08347 0.00000 0.00001 0.00000 0.00001 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 -0.00001 -0.00000 -0.00001 2.12465 A64 2.08362 0.00000 0.00000 0.00000 0.00001 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 -0.00001 0.00000 -0.00001 2.12305 A68 2.15595 -0.00000 0.00001 -0.00000 0.00001 2.15596 A69 2.10849 -0.00000 0.00000 -0.00000 0.00000 2.10849 A70 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 -0.00000 0.00000 -0.00000 2.10858 A73 2.07302 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3.13974 0.00000 -0.00000 0.00001 0.00000 3.13974 D98 -0.00114 0.00000 0.00000 0.00001 0.00001 -0.00113 D99 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14055 0.00000 0.00001 -0.00000 0.00001 3.14056 D101 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 D102 0.00889 0.00000 -0.00001 -0.00000 -0.00001 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00001 0.00272 D104 -3.13251 -0.00000 -0.00001 -0.00001 -0.00002 -3.13252 D105 3.13994 -0.00000 0.00000 -0.00001 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00001 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D111 3.13343 0.00000 0.00001 0.00001 0.00001 3.13345 D112 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D113 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13991 0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00001 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 -0.00000 -0.00000 0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000900 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-2.426222D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743652 -1.570710 2.601734 2 9 0 -3.556394 -0.945750 1.733681 3 9 0 -6.924773 -0.955540 -1.506194 4 8 0 -0.782412 0.315450 -1.214527 5 7 0 -2.183107 1.986157 0.809992 6 7 0 1.563180 -1.044170 0.236780 7 7 0 -1.974649 2.727486 -0.298961 8 7 0 -3.796816 3.457405 0.804369 9 7 0 8.658700 0.775041 -1.744697 10 6 0 -1.502783 -0.184715 -0.115719 11 6 0 -0.864160 -1.546744 0.272532 12 6 0 -1.375752 0.813186 1.054876 13 6 0 -2.968365 -0.395567 -0.486563 14 6 0 -0.773694 -2.474317 -0.935849 15 6 0 0.491470 -1.365400 0.888528 16 6 0 -3.929322 -0.768438 0.445831 17 6 0 -3.407666 -0.220070 -1.795897 18 6 0 2.655844 -0.935422 1.065353 19 6 0 -5.260871 -0.963086 0.138801 20 6 0 -4.735019 -0.405246 -2.157338 21 6 0 -3.278350 2.424695 1.443669 22 6 0 2.396153 -1.184181 2.385773 23 6 0 -5.638475 -0.773867 -1.178482 24 6 0 3.952379 -0.572935 0.483699 25 6 0 -2.967385 3.596885 -0.254120 26 6 0 5.120561 -0.540749 1.252595 27 6 0 4.028802 -0.250233 -0.875001 28 6 0 6.331248 -0.193713 0.685639 29 6 0 5.234931 0.097481 -1.453286 30 6 0 6.394920 0.128063 -0.674229 31 6 0 7.643811 0.485196 -1.264831 32 1 0 -1.519389 -1.987189 1.024850 33 1 0 -0.332395 1.112472 1.137248 34 1 0 -1.699226 0.378633 1.995605 35 1 0 -0.097728 -2.051218 -1.674447 36 1 0 -1.754238 -2.608830 -1.389422 37 1 0 -0.395132 -3.448690 -0.632440 38 1 0 -1.020687 1.253058 -1.304645 39 1 0 -2.679251 0.062748 -2.540917 40 1 0 -5.972207 -1.247720 0.898372 41 1 0 -5.068901 -0.268227 -3.174814 42 1 0 -3.646666 1.972434 2.349213 43 1 0 3.070646 -1.162309 3.224179 44 1 0 -3.088555 4.355556 -1.008905 45 1 0 5.088973 -0.794097 2.302722 46 1 0 3.126135 -0.275633 -1.466788 47 1 0 7.228908 -0.172588 1.286219 48 1 0 5.285650 0.346225 -2.503408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431082 0.000000 3 F 8.721138 4.673635 0.000000 4 O 4.522203 4.239993 6.279259 0.000000 5 N 4.942424 3.366779 6.041664 2.975213 0.000000 6 N 2.557710 5.334833 8.665516 3.075169 4.852435 7 N 5.854714 4.486225 6.286957 2.842113 1.350111 8 N 7.009159 4.506572 5.881913 4.799422 2.183726 9 N 9.329630 12.816738 15.681085 9.467148 11.204375 10 C 3.788404 2.866492 5.650272 1.405873 2.456108 11 C 2.830339 3.121582 6.343849 2.384491 3.809183 12 C 3.545081 2.882677 6.362319 2.397913 1.444871 13 C 4.969669 2.361771 4.123880 2.411197 2.823171 14 C 3.953902 4.148052 6.361427 2.803665 4.993019 15 C 1.743795 4.156392 7.804060 2.978402 4.288644 16 C 5.208478 1.352431 3.580243 3.719496 3.281719 17 C 6.196518 3.606474 3.604842 2.741666 3.627346 18 C 2.533878 6.248094 9.919752 4.310932 5.658293 19 C 6.518400 2.334348 2.339794 4.850026 4.315225 20 C 7.350028 4.101382 2.349858 4.126912 4.586515 21 C 5.786265 3.394306 5.781357 4.212437 1.339186 22 C 1.710790 5.992903 10.103432 5.031334 5.788242 23 C 7.460331 3.584034 1.339762 4.976873 4.848849 24 C 3.972098 7.621229 11.064290 5.107979 6.655795 25 C 6.973645 4.993377 6.160615 4.057623 2.083715 26 C 4.694500 8.699714 12.364184 6.454832 7.741105 27 C 4.962212 8.051345 10.994392 4.856238 6.813843 28 C 6.065375 9.971430 13.457586 7.380653 8.789854 29 C 6.276753 9.409170 12.205329 6.026021 7.982281 30 C 6.749415 10.294647 13.389570 7.200078 8.901571 31 C 8.172470 11.682606 14.641640 8.428082 10.155102 32 H 2.789511 2.395085 6.057117 3.295466 4.034126 33 H 3.240689 3.871199 7.397561 2.523610 2.072572 34 H 3.183548 2.296012 6.430316 3.339085 2.055226 35 H 4.384579 4.979937 6.916456 2.506279 5.178962 36 H 4.821460 3.970815 5.429682 3.086494 5.112265 37 H 3.909414 4.675128 7.043825 3.828520 5.900426 38 H 5.132870 4.527251 6.306883 0.971599 2.521973 39 H 6.389938 4.478687 4.486873 2.328340 3.895415 40 H 6.936031 2.573923 2.602823 5.817372 4.982274 41 H 8.297635 5.180737 2.588620 4.749462 5.411907 42 H 5.647346 2.983760 5.846639 4.863106 2.124004 43 H 2.443180 6.796039 11.060180 6.060688 6.583544 44 H 7.927367 5.987028 6.570511 4.656505 3.121262 45 H 4.424291 8.665402 12.604127 6.933635 7.927245 46 H 4.889409 7.439641 10.073956 3.961029 6.203827 47 H 6.763422 10.822234 14.447743 8.406733 9.668144 48 H 7.096962 9.889584 12.320043 6.203509 8.333686 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022528 2.251757 0.000000 9 N 7.588292 10.907351 12.993564 0.000000 10 C 3.203600 2.955867 4.401611 10.335881 0.000000 11 C 2.479081 4.452958 5.824502 10.007236 1.553609 12 C 3.571607 2.419937 3.593911 10.417740 1.543449 13 C 4.634524 3.282701 4.147074 11.753377 1.526406 14 C 2.980161 5.376493 6.881348 10.009127 2.538989 15 C 1.294808 4.923778 6.454141 8.844151 2.525783 16 C 5.503391 4.073935 4.243095 12.870083 2.558156 17 C 5.433252 3.603115 4.520690 12.107438 2.540242 18 C 1.375599 6.059679 7.810369 6.845169 4.387787 19 C 6.825236 4.960969 4.703953 14.153555 3.846280 20 C 6.768112 4.570254 4.957016 13.451954 3.829386 21 C 6.077008 2.197289 1.320607 12.465159 3.520419 22 C 2.309029 6.450801 7.899241 7.753633 4.738997 23 C 7.344377 5.143603 5.022655 14.391974 4.310512 24 C 2.447714 6.828982 8.740509 5.378870 5.501710 25 C 6.504337 1.320375 1.351965 12.056139 4.057673 26 C 3.733667 7.964338 9.782931 4.820113 6.772572 27 C 2.818808 6.726073 8.820836 4.821153 5.583836 28 C 4.864075 8.859501 10.766728 3.501721 7.874916 29 C 4.200172 7.760633 9.897401 3.502314 6.874991 30 C 5.054679 8.771973 10.823227 2.586345 7.923603 31 C 6.447315 9.923484 12.000148 1.159431 9.242804 32 H 3.318519 4.918120 5.905835 10.903843 2.133094 33 H 3.009179 2.714399 4.196633 9.447712 2.149984 34 H 3.970029 3.295148 3.911235 11.019693 2.194001 35 H 2.724986 5.315149 7.083269 9.201506 2.808495 36 H 4.012225 5.451051 6.766391 10.954728 2.749888 37 H 3.220597 6.383669 7.831349 10.052308 3.485316 38 H 3.785448 2.023705 4.124800 9.701169 1.926955 39 H 5.190288 3.552979 4.895261 11.388172 2.706825 40 H 7.567113 5.763362 5.184531 15.004693 4.704690 41 H 7.498371 5.178728 5.597537 13.841267 4.699173 42 H 6.380029 3.221579 2.148075 13.023666 3.914769 43 H 3.348278 7.279973 8.623182 7.724598 5.746900 44 H 7.235152 2.096526 2.143892 12.302824 4.891474 45 H 4.094126 8.310539 9.963814 5.620208 7.047798 46 H 2.436313 6.033286 8.186634 5.638300 4.822918 47 H 5.827646 9.778992 11.617901 3.482637 8.843529 48 H 4.826864 7.952479 10.154409 3.483819 7.215662 11 12 13 14 15 11 C 0.000000 12 C 2.538318 0.000000 13 C 2.515772 2.524585 0.000000 14 C 1.526028 3.890133 3.056083 0.000000 15 C 1.500024 2.874096 3.847325 2.481671 0.000000 16 C 3.167177 3.064831 1.389903 3.844093 4.482828 17 C 3.536649 3.650096 1.392171 3.571992 4.870440 18 C 3.659605 4.394486 5.859318 4.258490 2.213744 19 C 4.437297 4.369037 2.443101 4.855250 5.814927 20 C 4.710715 4.804953 2.431595 4.633054 6.124981 21 C 4.792932 2.523489 3.431583 5.994642 5.374435 22 C 3.902164 4.470797 6.135982 4.769230 2.429485 23 C 5.049442 5.067290 2.784125 5.159118 6.496051 24 C 4.918532 5.535030 6.990677 5.288302 3.573483 25 C 5.581920 3.463488 3.999213 6.491266 6.155778 26 C 6.147311 6.638849 8.275051 6.578009 4.716044 27 C 5.190265 5.836479 7.009447 5.292845 4.106865 28 C 7.333161 7.781262 9.375372 7.636136 5.959615 29 C 6.548346 7.106634 8.274763 6.556329 5.488582 30 C 7.509700 7.990153 9.379793 7.630849 6.286761 31 C 8.881320 9.318860 10.677065 8.928680 7.695300 32 H 1.090549 2.804217 2.630050 2.153531 2.109208 33 H 2.846391 1.088555 3.443731 4.166238 2.623065 34 H 2.715399 1.085560 2.893313 4.193967 3.011050 35 H 2.152357 4.157807 3.520342 1.086954 2.717783 36 H 2.163875 4.222326 2.681006 1.088709 3.431964 37 H 2.157860 4.687455 3.995544 1.088471 2.727545 38 H 3.217279 2.426294 2.679678 3.753711 3.735365 39 H 3.714905 3.897691 2.124620 3.555853 4.884074 40 H 5.154923 5.039764 3.415739 5.647428 6.464756 41 H 5.585575 5.718311 3.413965 5.322462 6.973684 42 H 4.943638 2.859408 3.756214 6.230506 5.513521 43 H 4.933833 5.327186 7.129316 5.814306 3.485492 44 H 6.436394 4.443116 4.781261 7.211872 7.010434 45 H 6.334663 6.777400 8.535786 6.905241 4.843900 46 H 4.534690 5.273643 6.173990 4.508301 3.698184 47 H 8.271253 8.664032 10.352626 8.618421 6.853760 48 H 7.007806 7.566619 8.529166 6.865009 6.117111 16 17 18 19 20 16 C 0.000000 17 C 2.366047 0.000000 18 C 6.616351 6.742747 0.000000 19 C 1.380282 2.780198 7.970799 0.000000 20 C 2.749100 1.388091 8.080327 2.420736 0.000000 21 C 3.408159 4.184052 6.829946 4.136440 4.806007 22 C 6.629317 7.218046 1.368514 7.982968 8.491184 23 C 2.357886 2.380000 8.593988 1.383338 1.382126 24 C 7.884217 7.713063 1.466534 9.227955 9.081525 25 C 4.524522 4.140056 7.341901 5.119356 4.771145 26 C 9.088624 9.062383 2.503129 10.449547 10.429691 27 C 8.083617 7.493331 2.473756 9.371978 8.858497 28 C 10.279451 10.050132 3.768674 11.630485 11.427578 29 C 9.398936 8.655212 3.749949 10.668711 10.007414 30 C 10.423446 9.872691 4.258854 11.734952 11.240978 31 C 11.765856 11.086685 5.685748 13.061337 12.442865 32 H 2.761955 3.826868 4.305859 3.979015 4.792614 33 H 4.117495 4.453796 3.623343 5.440103 5.704461 34 H 2.948033 4.201512 4.643139 4.234767 5.203600 35 H 4.563137 3.784646 4.041493 5.579422 4.944378 36 H 3.389128 2.933466 5.317427 4.164182 3.785569 37 H 4.564748 4.566507 4.302031 5.518012 5.515659 38 H 3.951048 2.847649 4.891136 4.997399 4.156119 39 H 3.342786 1.079644 6.516499 3.859792 2.142974 40 H 2.146598 3.859018 8.635316 1.078871 3.402611 41 H 3.828567 2.159498 8.837185 3.391124 1.079587 42 H 3.348901 4.695331 7.058722 4.013585 5.210267 43 H 7.541479 8.249697 2.209993 8.886699 9.511166 44 H 5.392446 4.653767 8.080539 5.858682 5.166719 45 H 9.207516 9.450982 2.733345 10.574989 10.796026 46 H 7.326694 6.542321 2.658614 8.566935 7.892491 47 H 11.205686 11.074223 4.641510 12.567261 12.451818 48 H 9.739415 8.740424 4.614602 10.951012 10.054764 21 22 23 24 25 21 C 0.000000 22 C 6.790546 0.000000 23 C 4.762003 8.799291 0.000000 24 C 7.886112 2.532459 9.735898 0.000000 25 C 2.086436 7.654747 5.205059 8.112639 0.000000 26 C 8.909100 3.020016 11.032739 1.398886 9.208967 27 C 8.119479 3.764365 9.686203 1.398586 8.008273 28 C 9.988746 4.399597 12.127893 2.417355 10.085453 29 C 9.288930 4.943651 10.911724 2.417913 8.997878 30 C 10.165243 5.203435 12.077680 2.792526 9.993096 31 C 11.418898 6.606939 13.342107 4.219439 11.104127 32 H 4.768026 4.222369 4.826354 5.677430 5.908836 33 H 3.239517 3.778677 6.088955 4.650486 3.879611 34 H 2.642846 4.400766 5.188523 5.927224 4.126334 35 H 6.314491 4.843199 5.707669 4.821441 6.492559 36 H 5.973750 5.788563 4.301033 6.341840 6.424292 37 H 6.864388 4.693493 5.911471 5.330721 7.509976 38 H 3.744731 5.588749 5.044632 5.591405 3.222850 39 H 4.670615 7.182397 3.363505 7.316482 4.219311 40 H 4.587030 8.499755 2.156209 9.956139 5.816132 41 H 5.638110 9.353402 2.136685 9.739665 5.280711 42 H 1.077129 6.817713 4.894294 8.228276 3.142866 43 H 7.506434 1.076264 9.766427 2.938545 8.438383 44 H 3.127199 8.502620 5.730780 8.723110 1.077017 45 H 9.006147 2.722195 11.278180 2.156294 9.524866 46 H 7.535248 4.024991 8.783493 2.139034 7.321062 47 H 10.824654 5.058445 13.115100 3.397051 10.979343 48 H 9.656166 5.881788 11.061037 3.397834 9.150884 26 27 28 29 30 26 C 0.000000 27 C 2.408942 0.000000 28 C 1.381172 2.782095 0.000000 29 C 2.782482 1.382051 2.421096 0.000000 30 C 2.404985 2.404565 1.398870 1.397655 0.000000 31 C 3.709014 3.709598 2.447054 2.447150 1.426914 32 H 6.799484 6.116279 8.060032 7.490516 8.366448 33 H 5.699226 4.992610 6.805454 6.223841 7.036141 34 H 6.921475 6.437868 8.156721 7.749608 8.526781 35 H 6.170869 4.572844 7.095919 5.753527 6.921285 36 H 7.649841 6.266670 8.689864 7.495110 8.626173 37 H 6.514011 5.464444 7.587911 6.704231 7.674615 38 H 6.890003 5.286001 7.752762 6.363191 7.526902 39 H 8.694366 6.918902 9.574211 7.988643 9.264414 40 H 11.120916 10.205881 12.350352 11.529952 12.542395 41 H 11.113116 9.383904 12.036280 10.453055 11.740067 42 H 9.186018 8.616763 10.344971 9.841606 10.647833 43 H 2.911294 4.307345 4.244277 5.305646 5.283318 44 H 9.822309 8.478679 10.597170 9.359973 10.388455 45 H 1.080718 3.393770 2.125715 3.863134 3.379070 46 H 3.382759 1.079659 3.861658 2.141592 3.387635 47 H 2.140514 3.862329 1.080249 3.399084 2.151578 48 H 3.862841 2.141761 3.399240 1.080372 2.150342 31 32 33 34 35 31 C 0.000000 32 H 9.763173 0.000000 33 H 8.353641 3.321068 0.000000 34 H 9.896168 2.563557 1.772998 0.000000 35 H 8.156752 3.051463 4.239061 4.683829 0.000000 36 H 9.895041 2.504057 4.717392 4.515127 1.770930 37 H 8.972178 2.479223 4.892845 4.822415 1.768377 38 H 8.698547 4.021748 2.540936 3.480903 3.450630 39 H 10.410209 4.273432 4.487600 4.651910 3.447301 40 H 13.895265 4.515573 6.118419 4.701841 6.463320 41 H 12.877450 5.761167 6.552457 6.205350 5.490239 42 H 11.947722 4.685922 3.632187 2.541213 6.706309 43 H 6.616595 5.156151 4.594627 5.160966 5.901296 44 H 11.411786 6.843162 4.766549 5.174286 7.101743 45 H 4.570691 6.835706 5.863836 6.895597 6.655832 46 H 4.585743 5.542434 4.546347 5.974976 3.686342 47 H 2.666961 8.938333 7.671172 8.973218 8.122462 48 H 2.667267 8.012614 6.738245 8.308469 5.951106 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931853 4.790576 0.000000 39 H 3.052691 4.603226 2.386638 0.000000 40 H 4.987774 6.188006 5.968646 4.938583 0.000000 41 H 4.433175 6.198640 4.711675 2.494353 4.285581 42 H 6.208595 6.989372 4.556748 5.338180 4.228768 43 H 6.830610 5.666804 6.563783 8.233979 9.337551 44 H 7.101258 8.264534 3.740192 4.576330 6.584062 45 H 7.984655 6.762946 7.384571 9.194582 11.159197 46 H 5.409975 4.812873 4.422592 5.913608 9.450860 47 H 9.684588 8.517046 8.763610 10.624216 13.250501 48 H 7.715784 7.083303 6.482997 7.970032 11.868113 41 42 43 44 45 41 H 0.000000 42 H 6.128474 0.000000 43 H 10.392243 7.464211 0.000000 44 H 5.476523 4.155445 9.289865 0.000000 45 H 11.552591 9.163364 2.249069 10.215565 0.000000 46 H 8.371143 8.092373 4.774353 7.764016 4.281441 47 H 13.082281 11.135941 4.693227 11.498771 2.449259 48 H 10.394473 10.294598 6.323542 9.404019 4.943471 46 47 48 46 H 0.000000 47 H 4.941904 0.000000 48 H 2.474832 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898413 0.0621371 0.0603698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9226373671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8828166098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000001 -0.000014 0.000007 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2814 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 5 cycles NFock= 5 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 0.000002152 0.000001766 0.000002562 2 9 0.000001494 -0.000003302 0.000000688 3 9 0.000001192 -0.000000060 -0.000000606 4 8 -0.000000365 0.000001363 0.000003239 5 7 0.000002912 -0.000000587 0.000005459 6 7 -0.000002885 0.000002111 -0.000002224 7 7 -0.000001322 -0.000001941 0.000004869 8 7 0.000001684 0.000001535 0.000009976 9 7 0.000000022 0.000006443 0.000001630 10 6 -0.000001124 0.000003854 -0.000000081 11 6 0.000001691 -0.000004849 -0.000004097 12 6 -0.000000547 -0.000003238 -0.000000548 13 6 0.000000764 -0.000001603 0.000003941 14 6 0.000000209 0.000002772 -0.000003128 15 6 0.000000512 -0.000005213 -0.000004671 16 6 0.000001274 -0.000000976 -0.000004938 17 6 -0.000001929 0.000001203 -0.000002292 18 6 0.000003311 0.000001490 -0.000000480 19 6 -0.000000507 -0.000002102 -0.000001668 20 6 0.000001811 0.000002167 -0.000000477 21 6 -0.000008218 -0.000003634 -0.000001976 22 6 -0.000000888 -0.000005643 -0.000004338 23 6 -0.000001938 -0.000001160 0.000001901 24 6 -0.000001529 0.000001385 -0.000001096 25 6 -0.000001666 -0.000003500 0.000002342 26 6 -0.000000536 -0.000000613 -0.000000641 27 6 0.000000534 0.000001827 0.000001855 28 6 0.000001083 0.000001932 -0.000001902 29 6 -0.000000377 0.000004136 -0.000001654 30 6 -0.000000332 0.000003633 0.000002341 31 6 -0.000000601 0.000001923 -0.000001906 32 1 0.000000499 -0.000001069 -0.000002523 33 1 0.000000312 -0.000002181 0.000000969 34 1 0.000001006 -0.000002265 0.000002584 35 1 0.000000727 0.000001973 -0.000002626 36 1 0.000000916 0.000001176 -0.000003414 37 1 0.000001265 0.000000555 -0.000004285 38 1 0.000000004 0.000000965 0.000002126 39 1 -0.000000387 0.000002744 0.000000265 40 1 0.000000340 -0.000003118 -0.000001296 41 1 0.000000309 0.000002631 0.000000033 42 1 0.000000618 -0.000005585 0.000002701 43 1 0.000000373 -0.000004595 -0.000001267 44 1 -0.000001887 0.000000663 0.000007000 45 1 0.000000597 -0.000001650 -0.000001450 46 1 -0.000000126 0.000003100 -0.000001007 47 1 -0.000000148 0.000000500 -0.000000526 48 1 -0.000000301 0.000005036 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009976 RMS 0.000002626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003224 RMS 0.000000937 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.27D-09 DEPred=-2.43D-09 R= 5.22D-01 Trust test= 5.22D-01 RLast= 6.34D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00106 0.00248 0.00366 0.00608 0.00658 Eigenvalues --- 0.00867 0.00905 0.01309 0.01375 0.01596 Eigenvalues --- 0.01761 0.01847 0.01918 0.02107 0.02117 Eigenvalues --- 0.02179 0.02186 0.02197 0.02221 0.02225 Eigenvalues --- 0.02228 0.02241 0.02255 0.02260 0.02284 Eigenvalues --- 0.02293 0.02315 0.02319 0.02324 0.02332 Eigenvalues --- 0.02440 0.02505 0.02536 0.03040 0.03925 Eigenvalues --- 0.04277 0.04903 0.05108 0.05253 0.05558 Eigenvalues --- 0.05671 0.05749 0.05954 0.05987 0.06321 Eigenvalues --- 0.07437 0.07945 0.08420 0.09226 0.12715 Eigenvalues --- 0.15310 0.15653 0.15846 0.15972 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16021 0.16035 0.16073 0.16669 0.17009 Eigenvalues --- 0.18088 0.19110 0.19846 0.22018 0.22258 Eigenvalues --- 0.22703 0.23105 0.23336 0.23673 0.23964 Eigenvalues --- 0.24164 0.24585 0.24634 0.24946 0.24989 Eigenvalues --- 0.25089 0.25133 0.25552 0.26011 0.27631 Eigenvalues --- 0.27872 0.28506 0.29506 0.29676 0.30295 Eigenvalues --- 0.31464 0.32628 0.33441 0.34545 0.34953 Eigenvalues --- 0.34963 0.35005 0.35118 0.35269 0.35809 Eigenvalues --- 0.35924 0.35936 0.35950 0.36024 0.36063 Eigenvalues --- 0.36144 0.36289 0.36349 0.36486 0.36521 Eigenvalues --- 0.37662 0.40887 0.41416 0.42160 0.42898 Eigenvalues --- 0.43460 0.45106 0.45965 0.46513 0.47086 Eigenvalues --- 0.47371 0.47508 0.47877 0.48092 0.48293 Eigenvalues --- 0.48687 0.49439 0.49997 0.51577 0.52653 Eigenvalues --- 0.53303 0.53662 0.55689 0.57323 0.61085 Eigenvalues --- 0.64587 0.65544 1.28336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.16706878D-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: 0.90376 0.09624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00000 0.00000 0.00001 0.00001 3.29531 R2 3.23293 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65672 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53069 0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 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0.00000 0.00000 0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00001 3.13845 D120 -0.00159 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.079216D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743660 -1.570614 2.601790 2 9 0 -3.556455 -0.945677 1.733688 3 9 0 -6.924721 -0.955587 -1.506303 4 8 0 -0.782387 0.315476 -1.214456 5 7 0 -2.183137 1.986154 0.810026 6 7 0 1.563169 -1.044165 0.236804 7 7 0 -1.974649 2.727486 -0.298917 8 7 0 -3.796845 3.457404 0.804365 9 7 0 8.658676 0.775030 -1.744751 10 6 0 -1.502781 -0.184700 -0.115671 11 6 0 -0.864162 -1.546736 0.272579 12 6 0 -1.375774 0.813194 1.054928 13 6 0 -2.968352 -0.395557 -0.486551 14 6 0 -0.773688 -2.474305 -0.935805 15 6 0 0.491469 -1.365387 0.888569 16 6 0 -3.929338 -0.768407 0.445818 17 6 0 -3.407611 -0.220097 -1.795906 18 6 0 2.655845 -0.935409 1.065361 19 6 0 -5.260876 -0.963073 0.138749 20 6 0 -4.734949 -0.405292 -2.157387 21 6 0 -3.278420 2.424668 1.443654 22 6 0 2.396170 -1.184154 2.385786 23 6 0 -5.638437 -0.773895 -1.178552 24 6 0 3.952374 -0.572936 0.483688 25 6 0 -2.967389 3.596882 -0.254105 26 6 0 5.120577 -0.540819 1.252553 27 6 0 4.028769 -0.250180 -0.875000 28 6 0 6.331259 -0.193791 0.685580 29 6 0 5.234891 0.097526 -1.453304 30 6 0 6.394902 0.128044 -0.674276 31 6 0 7.643788 0.485165 -1.264895 32 1 0 -1.519392 -1.987180 1.024896 33 1 0 -0.332420 1.112494 1.137304 34 1 0 -1.699241 0.378643 1.995660 35 1 0 -0.097714 -2.051206 -1.674396 36 1 0 -1.754228 -2.608818 -1.389386 37 1 0 -0.395128 -3.448678 -0.632393 38 1 0 -1.020664 1.253083 -1.304574 39 1 0 -2.679171 0.062709 -2.540909 40 1 0 -5.972237 -1.247689 0.898303 41 1 0 -5.068794 -0.268303 -3.174879 42 1 0 -3.646765 1.972382 2.349173 43 1 0 3.070675 -1.162282 3.224184 44 1 0 -3.088530 4.355567 -1.008882 45 1 0 5.089013 -0.794220 2.302668 46 1 0 3.126087 -0.275530 -1.466765 47 1 0 7.228936 -0.172720 1.286136 48 1 0 5.285590 0.346313 -2.503417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431155 0.000000 3 F 8.721167 4.673635 0.000000 4 O 4.522156 4.239990 6.279255 0.000000 5 N 4.942384 3.366717 6.041675 2.975196 0.000000 6 N 2.557714 5.334877 8.665480 3.075129 4.852446 7 N 5.854653 4.486170 6.286973 2.842093 1.350110 8 N 7.009129 4.506501 5.881945 4.799407 2.183727 9 N 9.329627 12.816778 15.681013 9.467106 11.204402 10 C 3.788383 2.866495 5.650271 1.405871 2.456096 11 C 2.830351 3.121627 6.343836 2.384491 3.809181 12 C 3.545042 2.882657 6.362335 2.397902 1.444869 13 C 4.969672 2.361770 4.123880 2.411194 2.823158 14 C 3.953932 4.148094 6.361382 2.803676 4.993011 15 C 1.743801 4.156449 7.804052 2.978377 4.288649 16 C 5.208519 1.352433 3.580242 3.719491 3.281687 17 C 6.196505 3.606474 3.604841 2.741664 3.627363 18 C 2.533880 6.248155 9.919734 4.310885 5.658310 19 C 6.518446 2.334349 2.339793 4.850022 4.315209 20 C 7.350027 4.101382 2.349859 4.126908 4.586535 21 C 5.786250 3.394208 5.781339 4.212412 1.339187 22 C 1.710789 5.992983 10.103446 5.031288 5.788257 23 C 7.460356 3.584035 1.339761 4.976870 4.848856 24 C 3.972098 7.621283 11.064253 5.107929 6.655820 25 C 6.973596 4.993312 6.160637 4.057601 2.083716 26 C 4.694499 8.699787 12.364163 6.454794 7.741167 27 C 4.962213 8.051372 10.994321 4.856174 6.813830 28 C 6.065374 9.971497 13.457551 7.380613 8.789914 29 C 6.276753 9.409195 12.205246 6.025960 7.982276 30 C 6.749413 10.294692 13.389506 7.200029 8.901600 31 C 8.172468 11.682648 14.641568 8.428035 10.155133 32 H 2.789540 2.395149 6.057122 3.295466 4.034117 33 H 3.240638 3.871194 7.397571 2.523586 2.072570 34 H 3.183515 2.296017 6.430362 3.339080 2.055230 35 H 4.384591 4.979971 6.916405 2.506294 5.178959 36 H 4.821493 3.970850 5.429627 3.086514 5.112254 37 H 3.909463 4.675184 7.043778 3.828528 5.900419 38 H 5.132815 4.527231 6.306886 0.971599 2.521958 39 H 6.389904 4.478688 4.486872 2.328338 3.895440 40 H 6.936096 2.573924 2.602822 5.817368 4.982249 41 H 8.297623 5.180737 2.588623 4.749457 5.411937 42 H 5.647342 2.983629 5.846596 4.863070 2.123999 43 H 2.443176 6.796127 11.060207 6.060642 6.583566 44 H 7.927311 5.986972 6.570551 4.656489 3.121263 45 H 4.424291 8.665494 12.604130 6.933608 7.927334 46 H 4.889411 7.439648 10.073866 3.960949 6.203777 47 H 6.763420 10.822311 14.447720 8.406700 9.668223 48 H 7.096962 9.889593 12.319938 6.203444 8.333659 6 7 8 9 10 6 N 0.000000 7 N 5.198895 0.000000 8 N 7.022536 2.251758 0.000000 9 N 7.588297 10.907343 12.993581 0.000000 10 C 3.203587 2.955853 4.401605 10.335869 0.000000 11 C 2.479072 4.452950 5.824504 10.007231 1.553613 12 C 3.571624 2.419930 3.593914 10.417766 1.543446 13 C 4.634503 3.282690 4.147069 11.753345 1.526405 14 C 2.980136 5.376482 6.881340 10.009099 2.538993 15 C 1.294806 4.923766 6.454150 8.844153 2.525777 16 C 5.503396 4.073907 4.243064 12.870078 2.558157 17 C 5.433199 3.603138 4.520722 12.107360 2.540240 18 C 1.375600 6.059664 7.810387 6.845167 4.387775 19 C 6.825231 4.960954 4.703940 14.153533 3.846280 20 C 6.768058 4.570281 4.957059 13.451863 3.829384 21 C 6.077028 2.197287 1.320606 12.465211 3.520396 22 C 2.309029 6.450784 7.899266 7.753626 4.738989 23 C 7.344346 5.143615 5.022680 14.391914 4.310513 24 C 2.447715 6.828972 8.740531 5.378869 5.501697 25 C 6.504327 1.320375 1.351966 12.056130 4.057660 26 C 3.733665 7.964365 9.783000 4.820107 6.772572 27 C 2.818812 6.726024 8.820810 4.821158 5.583808 28 C 4.864074 8.859525 10.766793 3.501713 7.874913 29 C 4.200175 7.760591 9.897380 3.502322 6.874965 30 C 5.054679 8.771965 10.823250 2.586345 7.923588 31 C 6.447316 9.923480 12.000173 1.159432 9.242790 32 H 3.318517 4.918111 5.905838 10.903845 2.133096 33 H 3.009209 2.714377 4.196629 9.447748 2.149978 34 H 3.970048 3.295147 3.911252 11.019721 2.194008 35 H 2.724949 5.315141 7.083263 9.201464 2.808501 36 H 4.012200 5.451041 6.766379 10.954692 2.749895 37 H 3.220576 6.383658 7.831342 10.052284 3.485319 38 H 3.785418 2.023684 4.124784 9.701130 1.926954 39 H 5.190213 3.553015 4.895305 11.388067 2.706822 40 H 7.567123 5.763338 5.184501 15.004691 4.704692 41 H 7.498298 5.178769 5.597601 13.841143 4.699170 42 H 6.380053 3.221574 2.148080 13.023739 3.914732 43 H 3.348278 7.279960 8.623216 7.724587 5.746894 44 H 7.235133 2.096528 2.143892 12.302789 4.891468 45 H 4.094123 8.310594 9.963920 5.620200 7.047809 46 H 2.436321 6.033198 8.186564 5.638306 4.822875 47 H 5.827643 9.779037 11.617993 3.482623 8.843533 48 H 4.826868 7.952413 10.154356 3.483832 7.215627 11 12 13 14 15 11 C 0.000000 12 C 2.538324 0.000000 13 C 2.515771 2.524588 0.000000 14 C 1.526027 3.890138 3.056070 0.000000 15 C 1.500023 2.874106 3.847322 2.481665 0.000000 16 C 3.167193 3.064828 1.389901 3.844099 4.482851 17 C 3.536627 3.650111 1.392173 3.571943 4.870413 18 C 3.659601 4.394505 5.859306 4.258470 2.213744 19 C 4.437304 4.369042 2.443101 4.855238 5.814943 20 C 4.710692 4.804970 2.431595 4.632997 6.124955 21 C 4.792923 2.523493 3.431545 5.994617 5.374448 22 C 3.902164 4.470810 6.135984 4.769220 2.429484 23 C 5.049432 5.067306 2.784127 5.159079 6.496045 24 C 4.918524 5.535055 6.990656 5.288273 3.573482 25 C 5.581915 3.463485 3.999201 6.491252 6.155771 26 C 6.147302 6.638899 8.275044 6.577966 4.716041 27 C 5.190257 5.836478 7.009403 5.292827 4.106867 28 C 7.333152 7.781310 9.375359 7.636092 5.959613 29 C 6.548337 7.106638 8.274717 6.556306 5.488583 30 C 7.509690 7.990180 9.379761 7.630813 6.286760 31 C 8.881310 9.318888 10.677032 8.928643 7.695299 32 H 1.090549 2.804215 2.630060 2.153535 2.109212 33 H 2.846403 1.088555 3.443728 4.166248 2.623082 34 H 2.715410 1.085560 2.893337 4.193977 3.011064 35 H 2.152357 4.157816 3.520327 1.086954 2.717770 36 H 2.163876 4.222329 2.680994 1.088709 3.431960 37 H 2.157857 4.687459 3.995534 1.088471 2.727541 38 H 3.217281 2.426285 2.679677 3.753719 3.735347 39 H 3.714873 3.897707 2.124622 3.555793 4.884029 40 H 5.154938 5.039766 3.415739 5.647428 6.464785 41 H 5.585542 5.718331 3.413965 5.322389 6.973645 42 H 4.943614 2.859404 3.756157 6.230463 5.513533 43 H 4.933834 5.327202 7.129324 5.814296 3.485491 44 H 6.436392 4.443113 4.781261 7.211864 7.010423 45 H 6.334654 6.777470 8.535795 6.905190 4.843895 46 H 4.534685 5.273614 6.173930 4.508300 3.698189 47 H 8.271243 8.664093 10.352620 8.618370 6.853757 48 H 7.007798 7.566608 8.529107 6.864994 6.117114 16 17 18 19 20 16 C 0.000000 17 C 2.366046 0.000000 18 C 6.616371 6.742701 0.000000 19 C 1.380282 2.780197 7.970813 0.000000 20 C 2.749098 1.388090 8.080283 2.420735 0.000000 21 C 3.408093 4.184043 6.829987 4.136387 4.806001 22 C 6.629358 7.218021 1.368513 7.983008 8.491167 23 C 2.357886 2.380001 8.593972 1.383338 1.382128 24 C 7.884227 7.713003 1.466532 9.227956 9.081463 25 C 4.524488 4.140082 7.341895 5.119337 4.771179 26 C 9.088652 9.062337 2.503127 10.449566 10.429643 27 C 8.083601 7.493245 2.473754 9.371948 8.858404 28 C 10.279471 10.050077 3.768673 11.630495 11.427517 29 C 9.398916 8.655120 3.749947 10.668675 10.007311 30 C 10.423444 9.872614 4.258851 11.734935 11.240892 31 C 11.765851 11.086604 5.685745 13.061316 12.442773 32 H 2.761988 3.826862 4.305865 3.979039 4.792609 33 H 4.117495 4.453798 3.623370 5.440108 5.704466 34 H 2.948062 4.201546 4.643164 4.234804 5.203641 35 H 4.563137 3.784592 4.041455 5.579405 4.944316 36 H 3.389128 2.933415 5.317408 4.164163 3.785506 37 H 4.564760 4.566459 4.302014 5.518006 5.515601 38 H 3.951036 2.847663 4.891095 4.997392 4.156129 39 H 3.342784 1.079644 6.516427 3.859791 2.142973 40 H 2.146599 3.859018 8.635348 1.078871 3.402610 41 H 3.828565 2.159495 8.837122 3.391125 1.079587 42 H 3.348811 4.695300 7.058776 4.013505 5.210236 43 H 7.541528 8.249679 2.209993 8.886751 9.511157 44 H 5.392423 4.653808 8.080517 5.858676 5.166773 45 H 9.207563 9.450954 2.733343 10.575030 10.795998 46 H 7.326659 6.542217 2.658615 8.566886 7.892381 47 H 11.205716 11.074175 4.641508 12.567281 12.451766 48 H 9.739378 8.740316 4.614601 10.950957 10.054642 21 22 23 24 25 21 C 0.000000 22 C 6.790595 0.000000 23 C 4.761979 8.799303 0.000000 24 C 7.886161 2.532456 9.735866 0.000000 25 C 2.086435 7.654743 5.205074 8.112635 0.000000 26 C 8.909197 3.020015 11.032723 1.398886 9.209006 27 C 8.119481 3.764361 9.686139 1.398586 8.008223 28 C 9.988840 4.399596 12.127866 2.417354 10.085488 29 C 9.288941 4.943648 10.911651 2.417914 8.997832 30 C 10.165297 5.203431 12.077626 2.792525 9.993092 31 C 11.418955 6.606935 13.342046 4.219438 11.104124 32 H 4.768011 4.222381 4.826362 5.677431 5.908831 33 H 3.239531 3.778691 6.088963 4.650522 3.879596 34 H 2.642864 4.400787 5.188567 5.927252 4.126343 35 H 6.314472 4.843172 5.707626 4.821393 6.492546 36 H 5.973713 5.788557 4.300986 6.341808 6.424277 37 H 6.864366 4.693487 5.911434 5.330694 7.509963 38 H 3.744707 5.588706 5.044636 5.591363 3.222827 39 H 4.670619 7.182345 3.363506 7.316394 4.219351 40 H 4.586967 8.499817 2.156207 9.956159 5.816101 41 H 5.638118 9.353367 2.136688 9.739578 5.280765 42 H 1.077129 6.817780 4.894245 8.228341 3.142867 43 H 7.506497 1.076265 9.766451 2.938543 8.438386 44 H 3.127197 8.502601 5.730811 8.723087 1.077017 45 H 9.006279 2.722197 11.278186 2.156293 9.524940 46 H 7.535205 4.024988 8.783411 2.139035 7.320968 47 H 10.824775 5.058444 13.115082 3.397051 10.979403 48 H 9.656148 5.881784 11.060944 3.397835 9.150807 26 27 28 29 30 26 C 0.000000 27 C 2.408941 0.000000 28 C 1.381172 2.782094 0.000000 29 C 2.782483 1.382051 2.421097 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709013 3.709598 2.447052 2.447151 1.426914 32 H 6.799484 6.116279 8.060031 7.490515 8.366446 33 H 5.699290 4.992617 6.805516 6.223855 7.036180 34 H 6.921528 6.437874 8.156772 7.749618 8.526812 35 H 6.170807 4.572810 7.095856 5.753487 6.921231 36 H 7.649797 6.266643 8.689817 7.495076 8.626129 37 H 6.513959 5.464440 7.587860 6.704220 7.674581 38 H 6.889980 5.285935 7.752737 6.363129 7.526859 39 H 8.694290 6.918787 9.574125 7.988522 9.264308 40 H 11.120957 10.205868 12.350383 11.529934 12.542399 41 H 11.113042 9.383785 12.036191 10.452922 11.739950 42 H 9.186134 8.616781 10.345087 9.841633 10.647907 43 H 2.911296 4.307340 4.244277 5.305642 5.283314 44 H 9.822328 8.478607 10.597183 9.359902 10.388426 45 H 1.080717 3.393769 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861657 2.141590 3.387634 47 H 2.140514 3.862328 1.080248 3.399085 2.151578 48 H 3.862841 2.141762 3.399241 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763171 0.000000 33 H 8.353682 3.321072 0.000000 34 H 9.896200 2.563562 1.772995 0.000000 35 H 8.156699 3.051465 4.239073 4.683841 0.000000 36 H 9.894995 2.504064 4.717400 4.515139 1.770931 37 H 8.972143 2.479224 4.892857 4.822423 1.768376 38 H 8.698506 4.021749 2.540909 3.480899 3.450642 39 H 10.410100 4.273417 4.487599 4.651938 3.447231 40 H 13.895264 4.515606 6.118425 4.701876 6.463314 41 H 12.877325 5.761154 6.552462 6.205393 5.490157 42 H 11.947799 4.685889 3.632206 2.541225 6.706275 43 H 6.616590 5.156166 4.594641 5.160991 5.901267 44 H 11.411758 6.843163 4.766527 5.174294 7.101734 45 H 4.570690 6.835706 5.863921 6.895669 6.655763 46 H 4.585743 5.542436 4.546324 5.974958 3.686330 47 H 2.666959 8.938331 7.671247 8.973281 8.122393 48 H 2.667268 8.012613 6.738243 8.308466 5.951078 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931868 4.790583 0.000000 39 H 3.052635 4.603165 2.386663 0.000000 40 H 4.987764 6.188015 5.968635 4.938582 0.000000 41 H 4.433096 6.198562 4.711689 2.494350 4.285582 42 H 6.208536 6.989333 4.556717 5.338163 4.228676 43 H 6.830606 5.666796 6.563741 8.233931 9.337627 44 H 7.101254 8.264527 3.740175 4.576387 6.584041 45 H 7.984608 6.762878 7.384565 9.194523 11.159261 46 H 5.409962 4.812899 4.422500 5.913477 9.450827 47 H 9.684535 8.516983 8.763595 10.624137 13.250545 48 H 7.715756 7.083307 6.482923 7.969897 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128457 0.000000 43 H 10.392216 7.464300 0.000000 44 H 5.476602 4.155446 9.289850 0.000000 45 H 11.552538 9.163518 2.249077 10.215619 0.000000 46 H 8.371008 8.092344 4.774348 7.763903 4.281442 47 H 13.082200 11.136085 4.693228 11.498809 2.449259 48 H 10.394319 10.294596 6.323537 9.403916 4.943472 46 47 48 46 H 0.000000 47 H 4.941903 0.000000 48 H 2.474831 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898399 0.0621372 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253943458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855735098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000003 0.000010 -0.000001 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000002019 -0.000003316 -0.000000997 2 9 0.000001700 -0.000003646 -0.000000273 3 9 0.000000125 -0.000000177 -0.000000909 4 8 0.000000668 0.000000193 0.000001304 5 7 -0.000000778 -0.000000905 0.000003975 6 7 -0.000000557 -0.000000138 -0.000001690 7 7 -0.000000990 0.000000403 0.000004283 8 7 -0.000002171 -0.000003236 0.000005368 9 7 -0.000000293 0.000005181 0.000000925 10 6 -0.000001010 0.000000860 -0.000000347 11 6 0.000000886 -0.000002212 -0.000003630 12 6 -0.000000538 -0.000003576 0.000000193 13 6 0.000000463 -0.000001101 0.000001593 14 6 0.000000411 0.000001934 -0.000002673 15 6 -0.000000449 -0.000000835 -0.000002362 16 6 0.000001216 -0.000001543 -0.000003075 17 6 -0.000000768 0.000001308 -0.000000876 18 6 0.000002434 -0.000000345 -0.000000805 19 6 -0.000000913 -0.000002107 -0.000001545 20 6 0.000000572 0.000001670 -0.000000277 21 6 -0.000002093 -0.000001243 0.000002758 22 6 -0.000000498 -0.000002019 -0.000002495 23 6 -0.000000008 -0.000000581 0.000001185 24 6 -0.000000889 0.000000642 -0.000001238 25 6 0.000000533 -0.000001244 0.000005467 26 6 -0.000000037 -0.000000116 -0.000000876 27 6 0.000000078 0.000002106 0.000001068 28 6 0.000000526 0.000001460 -0.000001462 29 6 0.000000117 0.000003920 -0.000000680 30 6 -0.000000274 0.000002757 0.000000841 31 6 -0.000000256 0.000004317 -0.000000494 32 1 0.000000110 -0.000001354 -0.000002364 33 1 -0.000000036 -0.000001871 0.000001035 34 1 0.000000104 -0.000002284 0.000002095 35 1 0.000000578 0.000002222 -0.000002614 36 1 0.000000724 0.000001204 -0.000003429 37 1 0.000001174 0.000000549 -0.000004507 38 1 -0.000000388 0.000001776 0.000002044 39 1 -0.000000440 0.000002550 0.000000395 40 1 0.000000535 -0.000003121 -0.000001200 41 1 0.000000007 0.000002684 0.000000134 42 1 -0.000000050 -0.000004525 0.000003289 43 1 0.000000349 -0.000003729 -0.000001509 44 1 -0.000001846 0.000000360 0.000006633 45 1 0.000000508 -0.000001516 -0.000001332 46 1 -0.000000218 0.000003022 -0.000000792 47 1 -0.000000009 0.000000562 -0.000000569 48 1 -0.000000328 0.000005055 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006633 RMS 0.000002022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002255 RMS 0.000000502 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.13D-09 DEPred=-1.08D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.74D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00111 0.00254 0.00359 0.00591 0.00670 Eigenvalues --- 0.00772 0.00921 0.01370 0.01396 0.01598 Eigenvalues --- 0.01770 0.01847 0.01918 0.02107 0.02117 Eigenvalues --- 0.02179 0.02185 0.02192 0.02221 0.02225 Eigenvalues --- 0.02229 0.02241 0.02255 0.02260 0.02285 Eigenvalues --- 0.02291 0.02315 0.02320 0.02322 0.02332 Eigenvalues --- 0.02441 0.02514 0.02537 0.03066 0.03926 Eigenvalues --- 0.04665 0.04937 0.05156 0.05562 0.05662 Eigenvalues --- 0.05729 0.05771 0.05973 0.06076 0.06268 Eigenvalues --- 0.07511 0.07919 0.08488 0.09215 0.12854 Eigenvalues --- 0.15136 0.15485 0.15903 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16010 Eigenvalues --- 0.16024 0.16035 0.16067 0.16662 0.16944 Eigenvalues --- 0.17933 0.19200 0.20005 0.22001 0.22339 Eigenvalues --- 0.22740 0.22947 0.23466 0.23858 0.24040 Eigenvalues --- 0.24288 0.24565 0.24722 0.24948 0.24997 Eigenvalues --- 0.25077 0.25292 0.25710 0.25993 0.27664 Eigenvalues --- 0.27902 0.29368 0.29532 0.30078 0.30724 Eigenvalues --- 0.31658 0.32681 0.33355 0.34497 0.34954 Eigenvalues --- 0.34968 0.35024 0.35170 0.35273 0.35818 Eigenvalues --- 0.35926 0.35938 0.35949 0.36025 0.36064 Eigenvalues --- 0.36144 0.36281 0.36351 0.36488 0.36532 Eigenvalues --- 0.38000 0.41155 0.41653 0.42162 0.42899 Eigenvalues --- 0.43462 0.45104 0.45962 0.46254 0.47108 Eigenvalues --- 0.47293 0.47400 0.47982 0.48121 0.48324 Eigenvalues --- 0.48763 0.49506 0.50067 0.52415 0.52924 Eigenvalues --- 0.53437 0.53731 0.55650 0.57520 0.61146 Eigenvalues --- 0.64637 0.65561 1.28389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.16493501D-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= 1.10598766D-03 Quartic linear search produced a step of 0.02859. Iteration 1 RMS(Cart)= 0.00012181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00001 0.00001 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83606 0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93590 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 0.00000 2.91669 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 -0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 -0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A4 1.91254 -0.00000 -0.00000 -0.00000 -0.00000 1.91253 A5 2.26873 0.00000 0.00000 0.00000 0.00000 2.26873 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 -0.00000 -0.00000 -0.00000 1.79141 A9 1.87192 -0.00000 -0.00000 -0.00001 -0.00001 1.87191 A10 1.89714 -0.00000 -0.00000 0.00000 0.00000 1.89714 A11 1.92969 0.00000 -0.00000 0.00001 0.00001 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 -0.00001 -0.00001 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 -0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88444 0.00000 0.00000 0.00000 0.00001 1.88445 A21 1.92872 0.00000 -0.00000 0.00001 0.00001 1.92873 A22 1.90201 -0.00000 -0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89023 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A25 1.95403 0.00000 0.00000 0.00001 0.00001 1.95403 A26 1.90719 0.00000 -0.00000 -0.00001 -0.00001 1.90718 A27 2.13876 -0.00000 0.00000 -0.00000 -0.00000 2.13876 A28 2.11070 0.00000 -0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 -0.00000 -0.00000 -0.00000 2.03372 A30 1.91594 -0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 -0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 -0.00000 -0.00000 -0.00000 1.98672 A37 2.11756 0.00000 0.00000 0.00001 0.00001 2.11757 A38 2.17889 -0.00000 -0.00000 -0.00001 -0.00001 2.17888 A39 2.07524 -0.00000 -0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 -0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12919 -0.00000 0.00000 -0.00000 -0.00000 2.12919 A43 2.05910 0.00000 -0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 -0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07475 A47 2.20853 0.00000 -0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11374 A50 2.12532 0.00000 -0.00000 -0.00000 -0.00000 2.12531 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 -0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14118 -0.00000 -0.00000 -0.00001 -0.00001 2.14117 A56 2.21565 0.00000 0.00000 0.00001 0.00001 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10784 -0.00000 -0.00000 -0.00001 -0.00001 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 -0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 -0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 -0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15596 -0.00000 -0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 -0.00000 0.00000 0.00000 2.10849 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 -0.00000 -0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 -0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 -0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14148 -0.00000 -0.00000 -0.00001 -0.00001 3.14147 A85 3.14192 -0.00000 -0.00000 -0.00001 -0.00002 3.14191 D1 0.00558 0.00000 -0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 -0.00000 0.00001 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13707 0.00000 0.00000 0.00002 0.00002 3.13709 D5 -2.88478 -0.00000 -0.00000 0.00000 0.00000 -2.88478 D6 -0.80787 0.00000 -0.00000 0.00000 0.00000 -0.80787 D7 1.31511 0.00000 -0.00000 0.00001 0.00001 1.31512 D8 3.02638 -0.00000 0.00000 -0.00001 -0.00001 3.02637 D9 0.01482 -0.00000 0.00000 0.00001 0.00001 0.01483 D10 -1.01268 0.00000 -0.00000 -0.00004 -0.00004 -1.01272 D11 1.06240 -0.00000 -0.00000 -0.00004 -0.00004 1.06235 D12 3.13024 -0.00000 -0.00000 -0.00005 -0.00005 3.13019 D13 1.96878 0.00000 -0.00000 -0.00006 -0.00006 1.96871 D14 -2.23933 -0.00000 -0.00000 -0.00006 -0.00007 -2.23940 D15 -0.17149 -0.00000 -0.00000 -0.00007 -0.00008 -0.17156 D16 -0.02124 0.00000 -0.00000 -0.00000 -0.00000 -0.02124 D17 3.12624 0.00000 -0.00000 0.00000 0.00000 3.12625 D18 -3.01560 0.00000 -0.00000 0.00002 0.00002 -3.01559 D19 0.13188 0.00000 0.00000 0.00002 0.00002 0.13190 D20 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13063 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 -0.00000 -0.00000 -0.00001 -0.00001 -3.13846 D24 -0.00405 -0.00000 0.00000 -0.00001 -0.00001 -0.00406 D25 3.13217 0.00000 -0.00000 -0.00000 -0.00000 3.13217 D26 0.01732 -0.00000 0.00000 -0.00000 -0.00000 0.01731 D27 -3.13048 -0.00000 0.00000 -0.00001 -0.00001 -3.13049 D28 -0.00812 0.00000 -0.00000 0.00001 0.00001 -0.00812 D29 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D30 -0.92044 -0.00000 -0.00000 -0.00002 -0.00002 -0.92047 D31 1.23293 -0.00000 -0.00000 -0.00003 -0.00003 1.23290 D32 -3.00050 -0.00000 -0.00000 -0.00003 -0.00003 -3.00053 D33 -2.98166 0.00000 -0.00000 -0.00002 -0.00002 -2.98168 D34 -0.82829 -0.00000 -0.00000 -0.00003 -0.00003 -0.82832 D35 1.22146 -0.00000 -0.00000 -0.00002 -0.00003 1.22144 D36 1.17440 0.00000 -0.00000 -0.00002 -0.00002 1.17438 D37 -2.95541 0.00000 -0.00000 -0.00003 -0.00003 -2.95544 D38 -0.90566 -0.00000 -0.00000 -0.00003 -0.00003 -0.90568 D39 1.28834 0.00000 0.00000 0.00001 0.00001 1.28835 D40 -0.79388 0.00000 0.00000 0.00001 0.00001 -0.79387 D41 -2.89779 0.00000 0.00000 0.00002 0.00002 -2.89777 D42 -2.94925 0.00000 0.00000 0.00000 0.00000 -2.94925 D43 1.25172 0.00000 0.00000 0.00000 0.00000 1.25173 D44 -0.85219 0.00000 0.00000 0.00001 0.00001 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83375 D46 -2.91597 -0.00000 0.00000 -0.00000 0.00000 -2.91597 D47 1.26331 -0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.03831 -0.00000 0.00000 -0.00002 -0.00002 -3.03833 D49 0.10365 -0.00000 0.00000 -0.00002 -0.00002 0.10363 D50 1.18574 -0.00000 0.00000 -0.00001 -0.00001 1.18573 D51 -1.95550 0.00000 0.00000 -0.00001 -0.00001 -1.95550 D52 -0.93552 -0.00000 0.00000 -0.00001 -0.00001 -0.93553 D53 2.20643 -0.00000 0.00000 -0.00001 -0.00001 2.20643 D54 1.12705 0.00000 0.00000 0.00001 0.00001 1.12706 D55 -0.97206 -0.00000 -0.00000 0.00001 0.00001 -0.97205 D56 -3.06674 -0.00000 -0.00000 0.00001 0.00001 -3.06673 D57 -1.04039 0.00000 0.00000 0.00002 0.00002 -1.04038 D58 -3.13951 0.00000 0.00000 0.00001 0.00001 -3.13949 D59 1.04900 0.00000 0.00000 0.00001 0.00001 1.04901 D60 -3.11230 -0.00000 0.00000 0.00001 0.00001 -3.11229 D61 1.07178 -0.00000 0.00000 0.00001 0.00001 1.07178 D62 -1.02290 -0.00000 0.00000 0.00001 0.00001 -1.02290 D63 1.84721 -0.00000 -0.00000 -0.00006 -0.00006 1.84714 D64 -1.28742 -0.00000 -0.00000 -0.00006 -0.00006 -1.28748 D65 -2.27397 -0.00000 -0.00000 -0.00007 -0.00007 -2.27403 D66 0.87460 -0.00000 -0.00000 -0.00006 -0.00006 0.87453 D67 -0.18413 0.00000 -0.00000 -0.00006 -0.00006 -0.18420 D68 2.96443 0.00000 -0.00000 -0.00006 -0.00006 2.96437 D69 0.00590 -0.00000 0.00000 0.00001 0.00001 0.00592 D70 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D71 -3.13604 -0.00000 0.00000 0.00001 0.00001 -3.13603 D72 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00276 D73 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D74 0.00718 -0.00000 -0.00000 -0.00001 -0.00001 0.00717 D75 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D76 -3.13407 0.00000 -0.00000 -0.00000 -0.00000 -3.13407 D77 3.13601 0.00000 -0.00000 -0.00001 -0.00001 3.13600 D78 -0.00261 0.00000 -0.00000 -0.00001 -0.00001 -0.00262 D79 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D82 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D83 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D84 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00373 D86 -3.13839 -0.00000 -0.00000 -0.00002 -0.00002 -3.13842 D87 -3.14079 0.00000 -0.00000 0.00001 0.00001 -3.14078 D88 0.00028 -0.00000 -0.00000 -0.00001 -0.00001 0.00027 D89 -3.05884 -0.00000 0.00000 -0.00011 -0.00011 -3.05895 D90 0.08256 -0.00000 0.00000 -0.00011 -0.00011 0.08245 D91 0.08578 -0.00000 0.00000 -0.00012 -0.00012 0.08567 D92 -3.05600 -0.00000 0.00000 -0.00012 -0.00012 -3.05612 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D98 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 -0.00001 -0.00001 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00887 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 -0.00000 0.00001 0.00001 3.13995 D106 0.00019 0.00000 -0.00000 0.00001 0.00001 0.00019 D107 -0.00184 -0.00000 -0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D111 3.13344 -0.00000 -0.00000 0.00001 0.00001 3.13345 D112 -0.00486 -0.00000 -0.00000 0.00001 0.00001 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13845 -0.00000 -0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 D122 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D124 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000754 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-2.643275D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570498 2.601806 2 9 0 -3.556469 -0.945747 1.733651 3 9 0 -6.924678 -0.955658 -1.506403 4 8 0 -0.782372 0.315561 -1.214387 5 7 0 -2.183210 1.986163 0.810119 6 7 0 1.563179 -1.044146 0.236798 7 7 0 -1.974679 2.727562 -0.298771 8 7 0 -3.796974 3.457354 0.804434 9 7 0 8.658730 0.774836 -1.744819 10 6 0 -1.502788 -0.184655 -0.115637 11 6 0 -0.864153 -1.546693 0.272583 12 6 0 -1.375829 0.813208 1.054996 13 6 0 -2.968345 -0.395537 -0.486556 14 6 0 -0.773663 -2.474232 -0.935821 15 6 0 0.491476 -1.365336 0.888574 16 6 0 -3.929337 -0.768452 0.445779 17 6 0 -3.407586 -0.220041 -1.795914 18 6 0 2.655858 -0.935364 1.065352 19 6 0 -5.260863 -0.963150 0.138679 20 6 0 -4.734911 -0.405265 -2.157426 21 6 0 -3.278551 2.424602 1.443698 22 6 0 2.396178 -1.184056 2.385785 23 6 0 -5.638406 -0.773936 -1.178621 24 6 0 3.952392 -0.572934 0.483667 25 6 0 -2.967450 3.596922 -0.253973 26 6 0 5.120572 -0.540674 1.252561 27 6 0 4.028821 -0.250372 -0.875066 28 6 0 6.331262 -0.193698 0.685573 29 6 0 5.234951 0.097281 -1.453385 30 6 0 6.394938 0.127940 -0.674327 31 6 0 7.643833 0.485004 -1.264960 32 1 0 -1.519380 -1.987159 1.024889 33 1 0 -0.332483 1.112529 1.137400 34 1 0 -1.699301 0.378629 1.995713 35 1 0 -0.097685 -2.051115 -1.674397 36 1 0 -1.754197 -2.608744 -1.389413 37 1 0 -0.395098 -3.448609 -0.632426 38 1 0 -1.020656 1.253168 -1.304485 39 1 0 -2.679144 0.062818 -2.540894 40 1 0 -5.972229 -1.247816 0.898209 41 1 0 -5.068739 -0.268249 -3.174920 42 1 0 -3.646932 1.972250 2.349170 43 1 0 3.070683 -1.162175 3.224182 44 1 0 -3.088571 4.355646 -1.008714 45 1 0 5.088985 -0.793915 2.302714 46 1 0 3.126159 -0.275829 -1.466857 47 1 0 7.228919 -0.172515 1.286156 48 1 0 5.285673 0.345914 -2.503534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431162 0.000000 3 F 8.721177 4.673636 0.000000 4 O 4.522096 4.239981 6.279266 0.000000 5 N 4.942327 3.366726 6.041696 2.975211 0.000000 6 N 2.557715 5.334891 8.665466 3.075118 4.852515 7 N 5.854578 4.486201 6.287047 2.842129 1.350109 8 N 7.009085 4.506504 5.881936 4.799409 2.183729 9 N 9.329627 12.816835 15.681008 9.467138 11.204582 10 C 3.788354 2.866484 5.650271 1.405869 2.456103 11 C 2.830360 3.121606 6.343821 2.384483 3.809190 12 C 3.544989 2.882653 6.362340 2.397904 1.444870 13 C 4.969664 2.361767 4.123880 2.411198 2.823172 14 C 3.953964 4.148055 6.361337 2.803680 4.993020 15 C 1.743804 4.156450 7.804043 2.978347 4.288664 16 C 5.208522 1.352434 3.580241 3.719492 3.281708 17 C 6.196498 3.606473 3.604842 2.741676 3.627374 18 C 2.533881 6.248179 9.919727 4.310852 5.658360 19 C 6.518455 2.334351 2.339793 4.850028 4.315232 20 C 7.350027 4.101381 2.349860 4.126921 4.586548 21 C 5.786215 3.394195 5.781305 4.212408 1.339188 22 C 1.710787 5.993003 10.103447 5.031230 5.788247 23 C 7.460363 3.584035 1.339761 4.976881 4.848877 24 C 3.972097 7.621316 11.064244 5.107916 6.655911 25 C 6.973529 4.993339 6.160699 4.057622 2.083716 26 C 4.694495 8.699804 12.364147 6.454745 7.741182 27 C 4.962217 8.051433 10.994323 4.856233 6.814048 28 C 6.065371 9.971523 13.457536 7.380582 8.789968 29 C 6.276757 9.409260 12.205247 6.026022 7.982508 30 C 6.749413 10.294740 13.389499 7.200045 8.901752 31 C 8.172468 11.682701 14.641561 8.428061 10.155304 32 H 2.789563 2.395124 6.057118 3.295460 4.034115 33 H 3.240559 3.871189 7.397575 2.523582 2.072568 34 H 3.183480 2.296023 6.430373 3.339084 2.055229 35 H 4.384607 4.979942 6.916363 2.506304 5.178980 36 H 4.821526 3.970803 5.429571 3.086525 5.112255 37 H 3.909520 4.675138 7.043724 3.828529 5.900426 38 H 5.132742 4.527234 6.306913 0.971598 2.521976 39 H 6.389892 4.478687 4.486872 2.328356 3.895445 40 H 6.936111 2.573928 2.602821 5.817373 4.982273 41 H 8.297620 5.180737 2.588626 4.749470 5.411948 42 H 5.647323 2.983580 5.846512 4.863051 2.123995 43 H 2.443170 6.796152 11.060213 6.060581 6.583549 44 H 7.927238 5.987007 6.570643 4.656516 3.121263 45 H 4.424287 8.665493 12.604111 6.933525 7.927262 46 H 4.889422 7.439729 10.073879 3.961073 6.204081 47 H 6.763414 10.822327 14.447699 8.406648 9.668230 48 H 7.096967 9.889672 12.319944 6.203547 8.333962 6 7 8 9 10 6 N 0.000000 7 N 5.198948 0.000000 8 N 7.022603 2.251759 0.000000 9 N 7.588302 10.907501 12.993812 0.000000 10 C 3.203606 2.955880 4.401596 10.335923 0.000000 11 C 2.479068 4.452973 5.824500 10.007233 1.553615 12 C 3.571692 2.419929 3.593916 10.417908 1.543447 13 C 4.634506 3.282740 4.147054 11.753377 1.526404 14 C 2.980103 5.376517 6.881324 10.009044 2.538994 15 C 1.294807 4.923771 6.454163 8.844158 2.525775 16 C 5.503400 4.073961 4.243064 12.870115 2.558152 17 C 5.433192 3.603196 4.520693 12.107368 2.540244 18 C 1.375602 6.059680 7.810447 6.845167 4.387782 19 C 6.825228 4.961020 4.703941 14.153558 3.846278 20 C 6.768044 4.570348 4.957032 13.451858 3.829385 21 C 6.077103 2.197286 1.320605 12.465434 3.520380 22 C 2.309028 6.450735 7.899272 7.753625 4.738972 23 C 7.344335 5.143687 5.022668 14.391920 4.310513 24 C 2.447718 6.829030 8.740640 5.378870 5.501720 25 C 6.504381 1.320375 1.351967 12.056320 4.057671 26 C 3.733672 7.964332 9.783030 4.820105 6.772564 27 C 2.818813 6.726233 8.821055 4.821159 5.583883 28 C 4.864080 8.859534 10.766869 3.501709 7.874920 29 C 4.200176 7.760817 9.897652 3.502324 6.875041 30 C 5.054683 8.772090 10.823438 2.586345 7.923631 31 C 6.447319 9.923626 12.000389 1.159432 9.242839 32 H 3.318514 4.918126 5.905824 10.903844 2.133095 33 H 3.009297 2.714356 4.196638 9.447917 2.149977 34 H 3.970119 3.295145 3.911257 11.019862 2.194015 35 H 2.724908 5.315186 7.083260 9.201400 2.808509 36 H 4.012171 5.451080 6.766346 10.954632 2.749895 37 H 3.220535 6.383690 7.831325 10.052199 3.485319 38 H 3.785420 2.023724 4.124793 9.701196 1.926953 39 H 5.190206 3.553061 4.895267 11.388067 2.706829 40 H 7.567121 5.763402 5.184511 15.004722 4.704689 41 H 7.498278 5.178834 5.597567 13.841120 4.699171 42 H 6.380127 3.221571 2.148082 13.023973 3.914698 43 H 3.348278 7.279899 8.623221 7.724587 5.746876 44 H 7.235180 2.096529 2.143891 12.302972 4.891485 45 H 4.094134 8.310468 9.963855 5.620194 7.047772 46 H 2.436320 6.033517 8.186892 5.638306 4.822993 47 H 5.827650 9.778991 11.618018 3.482619 8.843522 48 H 4.826867 7.952732 10.154713 3.483839 7.215730 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526026 3.890144 3.056050 0.000000 15 C 1.500022 2.874122 3.847318 2.481662 0.000000 16 C 3.167176 3.064832 1.389899 3.844058 4.482848 17 C 3.536628 3.650114 1.392174 3.571931 4.870407 18 C 3.659601 4.394554 5.859308 4.258453 2.213747 19 C 4.437286 4.369047 2.443101 4.855191 5.814937 20 C 4.710687 4.804973 2.431596 4.632972 6.124947 21 C 4.792913 2.523496 3.431515 5.994594 5.374467 22 C 3.902165 4.470805 6.135977 4.769226 2.429484 23 C 5.049419 5.067310 2.784127 5.159039 6.496038 24 C 4.918523 5.535137 6.990665 5.288240 3.573485 25 C 5.581926 3.463484 3.999228 6.491266 6.155777 26 C 6.147306 6.638920 8.275033 6.577969 4.716046 27 C 5.190255 5.836658 7.009447 5.292741 4.106870 28 C 7.333155 7.781361 9.375357 7.636080 5.959618 29 C 6.548335 7.106823 8.274762 6.556218 5.488586 30 C 7.509689 7.990304 9.379784 7.630761 6.286763 31 C 8.881310 9.319024 10.677059 8.928587 7.695303 32 H 1.090549 2.804206 2.630062 2.153536 2.109215 33 H 2.846409 1.088556 3.443729 4.166263 2.623097 34 H 2.715422 1.085561 2.893349 4.193985 3.011091 35 H 2.152358 4.157834 3.520311 1.086954 2.717761 36 H 2.163876 4.222328 2.680968 1.088708 3.431958 37 H 2.157855 4.687464 3.995513 1.088472 2.727542 38 H 3.217275 2.426286 2.679688 3.753722 3.735320 39 H 3.714884 3.897709 2.124624 3.555803 4.884025 40 H 5.154918 5.039772 3.415739 5.647375 6.464780 41 H 5.585538 5.718332 3.413965 5.322368 6.973635 42 H 4.943585 2.859401 3.756094 6.230413 5.513551 43 H 4.933835 5.327192 7.129318 5.814303 3.485491 44 H 6.436409 4.443113 4.781301 7.211889 7.010426 45 H 6.334664 6.777423 8.535766 6.905231 4.843903 46 H 4.534682 5.273864 6.174002 4.508169 3.698194 47 H 8.271247 8.664108 10.352606 8.618376 6.853761 48 H 7.007792 7.566843 8.529171 6.864875 6.117115 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616382 6.742691 0.000000 19 C 1.380282 2.780198 7.970819 0.000000 20 C 2.749097 1.388089 8.080270 2.420736 0.000000 21 C 3.408072 4.184002 6.830061 4.136363 4.805957 22 C 6.629366 7.218006 1.368512 7.983017 8.491155 23 C 2.357885 2.380002 8.593968 1.383337 1.382129 24 C 7.884245 7.712995 1.466532 9.227966 9.081449 25 C 4.524530 4.140110 7.341923 5.119392 4.771221 26 C 9.088654 9.062312 2.503127 10.449565 10.429617 27 C 8.083645 7.493265 2.473755 9.371977 8.858411 28 C 10.279481 10.050056 3.768673 11.630499 11.427493 29 C 9.398962 8.655141 3.749948 10.668706 10.007316 30 C 10.423473 9.872614 4.258851 11.734954 11.240882 31 C 11.765885 11.086607 5.685745 13.061337 12.442764 32 H 2.761975 3.826873 4.305870 3.979027 4.792615 33 H 4.117498 4.453800 3.623429 5.440112 5.704468 34 H 2.948076 4.201557 4.643227 4.234816 5.203651 35 H 4.563104 3.784579 4.041426 5.579365 4.944290 36 H 3.389076 2.933400 5.317392 4.164102 3.785475 37 H 4.564714 4.566448 4.301998 5.517950 5.515574 38 H 3.951050 2.847680 4.891068 4.997414 4.156152 39 H 3.342784 1.079644 6.516411 3.859792 2.142972 40 H 2.146600 3.859018 8.635360 1.078871 3.402611 41 H 3.828564 2.159493 8.837100 3.391126 1.079587 42 H 3.348746 4.695227 7.058864 4.013430 5.210152 43 H 7.541540 8.249664 2.209994 8.886765 9.511148 44 H 5.392478 4.653854 8.080532 5.858750 5.166840 45 H 9.207550 9.450915 2.733346 10.575019 10.795964 46 H 7.326723 6.542263 2.658618 8.566930 7.892405 47 H 11.205715 11.074144 4.641507 12.567277 12.451734 48 H 9.739439 8.740354 4.614601 10.950998 10.054659 21 22 23 24 25 21 C 0.000000 22 C 6.790618 0.000000 23 C 4.761944 8.799303 0.000000 24 C 7.886281 2.532455 9.735862 0.000000 25 C 2.086434 7.654710 5.205130 8.112708 0.000000 26 C 8.909247 3.020010 11.032709 1.398887 9.208988 27 C 8.119719 3.764364 9.686152 1.398585 8.008448 28 C 9.988932 4.399593 12.127854 2.417356 10.085514 29 C 9.289200 4.943651 10.911664 2.417915 8.998082 30 C 10.165485 5.203431 12.077626 2.792526 9.993240 31 C 11.419166 6.606934 13.342048 4.219439 11.104300 32 H 4.767989 4.222393 4.826359 5.677433 5.908837 33 H 3.239548 3.778672 6.088967 4.650625 3.879585 34 H 2.642870 4.400805 5.188579 5.927342 4.126343 35 H 6.314465 4.843163 5.707588 4.821347 6.492571 36 H 5.973671 5.788564 4.300934 6.341775 6.424290 37 H 6.864343 4.693509 5.911386 5.330651 7.509976 38 H 3.744711 5.588641 5.044661 5.591363 3.222851 39 H 4.670576 7.182322 3.363506 7.316380 4.219362 40 H 4.586950 8.499834 2.156207 9.956175 5.816159 41 H 5.638071 9.353349 2.136691 9.739553 5.280804 42 H 1.077129 6.817829 4.894161 8.228475 3.142867 43 H 7.506522 1.076265 9.766455 2.938544 8.438343 44 H 3.127195 8.502552 5.730893 8.723145 1.077017 45 H 9.006244 2.722190 11.278165 2.156295 9.524823 46 H 7.535514 4.024997 8.783438 2.139036 7.321295 47 H 10.824822 5.058437 13.115063 3.397051 10.979372 48 H 9.656476 5.881788 11.060965 3.397835 9.151154 26 27 28 29 30 26 C 0.000000 27 C 2.408940 0.000000 28 C 1.381173 2.782093 0.000000 29 C 2.782484 1.382051 2.421097 0.000000 30 C 2.404985 2.404563 1.398869 1.397655 0.000000 31 C 3.709012 3.709597 2.447051 2.447151 1.426913 32 H 6.799494 6.116273 8.060038 7.490509 8.366445 33 H 5.699312 4.992844 6.805577 6.224084 7.036332 34 H 6.921565 6.438042 8.156835 7.749793 8.526937 35 H 6.170796 4.572708 7.095831 5.753387 6.921168 36 H 7.649797 6.266560 8.689803 7.494989 8.626076 37 H 6.513976 5.464308 7.587852 6.704085 7.674506 38 H 6.889923 5.286043 7.752706 6.363243 7.526903 39 H 8.694255 6.918805 9.574095 7.988539 9.264300 40 H 11.120965 10.205900 12.350396 11.529968 12.542423 41 H 11.113005 9.383776 12.036154 10.452910 11.739924 42 H 9.186211 8.617014 10.345204 9.841889 10.648106 43 H 2.911288 4.307348 4.244273 5.305650 5.283317 44 H 9.822289 8.478828 10.597188 9.360151 10.388564 45 H 1.080717 3.393769 2.125713 3.863136 3.379068 46 H 3.382760 1.079659 3.861656 2.141587 3.387631 47 H 2.140513 3.862327 1.080248 3.399086 2.151579 48 H 3.862842 2.141762 3.399241 1.080372 2.150344 31 32 33 34 35 31 C 0.000000 32 H 9.763169 0.000000 33 H 8.353846 3.321061 0.000000 34 H 9.896335 2.563556 1.772992 0.000000 35 H 8.156632 3.051467 4.239101 4.683859 0.000000 36 H 9.894935 2.504069 4.717407 4.515140 1.770931 37 H 8.972058 2.479222 4.892871 4.822428 1.768375 38 H 8.698563 4.021744 2.540899 3.480903 3.450651 39 H 10.410096 4.273437 4.487600 4.651949 3.447239 40 H 13.895291 4.515589 6.118429 4.701888 6.463270 41 H 12.877299 5.761163 6.552463 6.205401 5.490133 42 H 11.948021 4.685842 3.632228 2.541226 6.706244 43 H 6.616592 5.156178 4.594614 5.161004 5.901258 44 H 11.411925 6.843177 4.766512 5.174294 7.101768 45 H 4.570687 6.835726 5.863856 6.895646 6.655788 46 H 4.585740 5.542425 4.546636 5.975179 3.686175 47 H 2.666960 8.938341 7.671263 8.973313 8.122385 48 H 2.667270 8.012599 6.738530 8.308679 5.950946 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931877 4.790584 0.000000 39 H 3.052650 4.603176 2.386676 0.000000 40 H 4.987698 6.187950 5.968657 4.938583 0.000000 41 H 4.433073 6.198539 4.711710 2.494346 4.285584 42 H 6.208458 6.989282 4.556710 5.338096 4.228607 43 H 6.830615 5.666820 6.563670 8.233906 9.337652 44 H 7.101282 8.264550 3.740204 4.576415 6.584119 45 H 7.984645 6.762959 7.384453 9.194474 11.159261 46 H 5.409840 4.812698 4.422699 5.913525 9.450871 47 H 9.684537 8.517006 8.763531 10.624095 13.250551 48 H 7.715636 7.083122 6.483102 7.969934 11.868117 41 42 43 44 45 41 H 0.000000 42 H 6.128372 0.000000 43 H 10.392199 7.464357 0.000000 44 H 5.476670 4.155446 9.289789 0.000000 45 H 11.552496 9.163519 2.249058 10.215477 0.000000 46 H 8.371015 8.092632 4.774362 7.764234 4.281444 47 H 13.082154 11.136165 4.693219 11.498751 2.449255 48 H 10.394316 10.294909 6.323547 9.404276 4.943472 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474826 4.290305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621363 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9227161616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8828953402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000001 -0.000005 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2249 2030. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000579 -0.000003650 -0.000002068 2 9 0.000000819 -0.000004010 -0.000000362 3 9 0.000000062 -0.000000197 -0.000000973 4 8 -0.000000767 0.000002597 0.000000554 5 7 -0.000001205 -0.000001888 0.000002951 6 7 0.000000128 -0.000000300 -0.000000785 7 7 -0.000000079 0.000000550 0.000003610 8 7 -0.000000971 -0.000003093 0.000005639 9 7 -0.000000775 0.000004494 0.000000832 10 6 -0.000001072 -0.000000853 0.000000523 11 6 0.000000809 -0.000001212 -0.000002482 12 6 -0.000000158 -0.000002887 0.000001124 13 6 0.000000583 0.000000061 -0.000000125 14 6 0.000000630 0.000001471 -0.000002634 15 6 0.000000782 -0.000000634 -0.000002042 16 6 0.000000855 -0.000001229 -0.000001635 17 6 -0.000000175 0.000001390 0.000000007 18 6 0.000000995 -0.000000463 -0.000001467 19 6 -0.000000869 -0.000002132 -0.000001345 20 6 0.000000281 0.000001429 -0.000000041 21 6 -0.000001106 -0.000002436 0.000003420 22 6 0.000000261 -0.000002278 -0.000001704 23 6 0.000000491 -0.000000334 0.000000410 24 6 -0.000000129 0.000000472 -0.000001332 25 6 -0.000000866 -0.000001607 0.000005097 26 6 0.000000018 0.000000127 -0.000001346 27 6 -0.000000269 0.000002384 0.000000384 28 6 -0.000000222 0.000001040 -0.000001088 29 6 0.000000187 0.000003623 0.000000293 30 6 -0.000000148 0.000002398 0.000000055 31 6 0.000000577 0.000005687 -0.000000274 32 1 0.000000418 -0.000001878 -0.000002184 33 1 -0.000000297 -0.000001655 0.000000915 34 1 0.000000024 -0.000002948 0.000001195 35 1 0.000000433 0.000002333 -0.000002524 36 1 0.000000579 0.000001180 -0.000003420 37 1 0.000001147 0.000000646 -0.000004622 38 1 -0.000000007 0.000001591 0.000001855 39 1 -0.000000165 0.000002490 0.000000360 40 1 0.000000670 -0.000003122 -0.000001136 41 1 -0.000000288 0.000002671 0.000000260 42 1 -0.000000699 -0.000004134 0.000003303 43 1 0.000000533 -0.000003381 -0.000001640 44 1 -0.000001675 0.000000439 0.000006417 45 1 0.000000328 -0.000001549 -0.000001133 46 1 -0.000000228 0.000003035 -0.000000442 47 1 0.000000212 0.000000596 -0.000000685 48 1 -0.000000236 0.000005169 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006417 RMS 0.000001937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001347 RMS 0.000000305 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= -1.89D-10 DEPred=-2.64D-10 R= 7.14D-01 Trust test= 7.14D-01 RLast= 3.31D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00142 0.00256 0.00339 0.00491 0.00629 Eigenvalues --- 0.00751 0.00928 0.01371 0.01397 0.01595 Eigenvalues --- 0.01786 0.01847 0.01919 0.02109 0.02118 Eigenvalues --- 0.02179 0.02187 0.02196 0.02221 0.02225 Eigenvalues --- 0.02228 0.02243 0.02255 0.02260 0.02285 Eigenvalues --- 0.02291 0.02315 0.02320 0.02332 0.02360 Eigenvalues --- 0.02448 0.02518 0.02538 0.03133 0.03969 Eigenvalues --- 0.04821 0.04951 0.05157 0.05567 0.05661 Eigenvalues --- 0.05740 0.05895 0.05947 0.06164 0.06444 Eigenvalues --- 0.07644 0.08039 0.08407 0.09204 0.12590 Eigenvalues --- 0.15263 0.15434 0.15962 0.15974 0.15997 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16009 Eigenvalues --- 0.16027 0.16034 0.16079 0.16679 0.16959 Eigenvalues --- 0.17890 0.19231 0.20035 0.22004 0.22241 Eigenvalues --- 0.22759 0.22954 0.23413 0.23903 0.24166 Eigenvalues --- 0.24331 0.24592 0.24740 0.24966 0.25009 Eigenvalues --- 0.25096 0.25417 0.25824 0.25956 0.27656 Eigenvalues --- 0.28112 0.29327 0.29510 0.30164 0.31504 Eigenvalues --- 0.32150 0.32712 0.33444 0.34469 0.34959 Eigenvalues --- 0.34974 0.35022 0.35207 0.35277 0.35838 Eigenvalues --- 0.35931 0.35944 0.35949 0.36024 0.36063 Eigenvalues --- 0.36147 0.36254 0.36354 0.36492 0.36539 Eigenvalues --- 0.37461 0.41442 0.42013 0.42223 0.42896 Eigenvalues --- 0.43467 0.45037 0.45984 0.45998 0.47110 Eigenvalues --- 0.47145 0.47409 0.47983 0.48157 0.48333 Eigenvalues --- 0.48765 0.49504 0.50034 0.51780 0.52649 Eigenvalues --- 0.53439 0.53688 0.55601 0.57462 0.61306 Eigenvalues --- 0.64408 0.65619 1.28512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.34498537D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78803 0.21197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 -0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 -0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 -0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 -0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 -0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 -0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 -0.00000 -0.00000 2.03877 R36 2.61184 0.00000 -0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 -0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 -0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 -0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91254 A5 2.26873 0.00000 -0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 -0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 -0.00000 -0.00000 1.79011 A8 1.79141 0.00000 0.00000 -0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89714 -0.00000 -0.00000 -0.00000 -0.00001 1.89713 A11 1.92970 0.00000 -0.00000 0.00000 -0.00000 1.92970 A12 1.92139 0.00000 -0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 -0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A19 1.91388 0.00000 -0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 -0.00000 0.00000 -0.00000 1.88445 A21 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89023 -0.00000 0.00000 -0.00001 -0.00001 1.89022 A25 1.95403 0.00000 -0.00000 0.00001 0.00001 1.95404 A26 1.90718 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13876 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 -0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 -0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 -0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 0.00000 1.92198 A33 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.378649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743670 -1.570525 2.601816 2 9 0 -3.556457 -0.945725 1.733663 3 9 0 -6.924677 -0.955655 -1.506380 4 8 0 -0.782366 0.315545 -1.214391 5 7 0 -2.183189 1.986169 0.810095 6 7 0 1.563174 -1.044155 0.236810 7 7 0 -1.974643 2.727562 -0.298797 8 7 0 -3.796972 3.457340 0.804364 9 7 0 8.658705 0.774888 -1.744817 10 6 0 -1.502783 -0.184659 -0.115635 11 6 0 -0.864158 -1.546701 0.272595 12 6 0 -1.375811 0.813216 1.054985 13 6 0 -2.968340 -0.395534 -0.486550 14 6 0 -0.773674 -2.474249 -0.935801 15 6 0 0.491472 -1.365349 0.888587 16 6 0 -3.929330 -0.768438 0.445791 17 6 0 -3.407584 -0.220048 -1.795909 18 6 0 2.655855 -0.935379 1.065362 19 6 0 -5.260858 -0.963137 0.138698 20 6 0 -4.734911 -0.405271 -2.157414 21 6 0 -3.278550 2.424600 1.443648 22 6 0 2.396179 -1.184081 2.385794 23 6 0 -5.638404 -0.773932 -1.178603 24 6 0 3.952385 -0.572938 0.483675 25 6 0 -2.967430 3.596906 -0.254030 26 6 0 5.120582 -0.540755 1.252547 27 6 0 4.028792 -0.250286 -0.875036 28 6 0 6.331267 -0.193762 0.685557 29 6 0 5.234917 0.097383 -1.453358 30 6 0 6.394920 0.127967 -0.674322 31 6 0 7.643811 0.485050 -1.264956 32 1 0 -1.519389 -1.987154 1.024905 33 1 0 -0.332463 1.112536 1.137368 34 1 0 -1.699272 0.378654 1.995714 35 1 0 -0.097692 -2.051142 -1.674378 36 1 0 -1.754208 -2.608757 -1.389394 37 1 0 -0.395116 -3.448627 -0.632398 38 1 0 -1.020631 1.253157 -1.304488 39 1 0 -2.679144 0.062800 -2.540893 40 1 0 -5.972222 -1.247794 0.898233 41 1 0 -5.068742 -0.268265 -3.174907 42 1 0 -3.646942 1.972252 2.349118 43 1 0 3.070685 -1.162203 3.224190 44 1 0 -3.088546 4.355622 -1.008779 45 1 0 5.089012 -0.794072 2.302682 46 1 0 3.126117 -0.275686 -1.466810 47 1 0 7.228938 -0.172639 1.286121 48 1 0 5.285622 0.346088 -2.503490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431157 0.000000 3 F 8.721174 4.673637 0.000000 4 O 4.522111 4.239977 6.279266 0.000000 5 N 4.942352 3.366726 6.041696 2.975203 0.000000 6 N 2.557715 5.334874 8.665458 3.075115 4.852500 7 N 5.854600 4.486208 6.287064 2.842123 1.350110 8 N 7.009115 4.506486 5.881887 4.799385 2.183728 9 N 9.329628 12.816805 15.680989 9.467110 11.204528 10 C 3.788366 2.866479 5.650269 1.405869 2.456099 11 C 2.830362 3.121597 6.343814 2.384487 3.809189 12 C 3.545012 2.882654 6.362343 2.397899 1.444870 13 C 4.969671 2.361766 4.123880 2.411196 2.823165 14 C 3.953958 4.148048 6.361330 2.803683 4.993017 15 C 1.743805 4.156437 7.804036 2.978353 4.288665 16 C 5.208524 1.352435 3.580241 3.719490 3.281705 17 C 6.196506 3.606473 3.604842 2.741677 3.627367 18 C 2.533881 6.248164 9.919721 4.310853 5.658353 19 C 6.518453 2.334352 2.339793 4.850027 4.315231 20 C 7.350030 4.101380 2.349859 4.126921 4.586543 21 C 5.786245 3.394176 5.781265 4.212389 1.339189 22 C 1.710787 5.992993 10.103442 5.031238 5.788258 23 C 7.460362 3.584035 1.339761 4.976881 4.848875 24 C 3.972097 7.621296 11.064234 5.107906 6.655889 25 C 6.973554 4.993332 6.160681 4.057601 2.083715 26 C 4.694498 8.699797 12.364145 6.454753 7.741200 27 C 4.962213 8.051394 10.994299 4.856189 6.813964 28 C 6.065374 9.971512 13.457530 7.380581 8.789970 29 C 6.276755 9.409220 12.205221 6.025977 7.982420 30 C 6.749414 10.294713 13.389482 7.200021 8.901706 31 C 8.172470 11.682672 14.641542 8.428034 10.155251 32 H 2.789564 2.395111 6.057106 3.295462 4.034114 33 H 3.240600 3.871193 7.397574 2.523565 2.072566 34 H 3.183492 2.296037 6.430389 3.339083 2.055231 35 H 4.384600 4.979934 6.916360 2.506307 5.178975 36 H 4.821523 3.970801 5.429565 3.086527 5.112253 37 H 3.909506 4.675130 7.043715 3.828533 5.900423 38 H 5.132753 4.527235 6.306930 0.971598 2.521966 39 H 6.389903 4.478686 4.486872 2.328358 3.895439 40 H 6.936105 2.573929 2.602822 5.817372 4.982274 41 H 8.297623 5.180736 2.588625 4.749471 5.411943 42 H 5.647354 2.983549 5.846456 4.863031 2.123996 43 H 2.443170 6.796142 11.060209 6.060590 6.583563 44 H 7.927263 5.987003 6.570629 4.656497 3.121262 45 H 4.424292 8.665501 12.604118 6.933551 7.927324 46 H 4.889415 7.439675 10.073846 3.960999 6.203952 47 H 6.763419 10.822323 14.447698 8.406657 9.668257 48 H 7.096963 9.889620 12.319909 6.203482 8.333838 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022588 2.251760 0.000000 9 N 7.588301 10.907429 12.993758 0.000000 10 C 3.203599 2.955881 4.401574 10.335898 0.000000 11 C 2.479067 4.452975 5.824482 10.007229 1.553616 12 C 3.571676 2.419927 3.593915 10.417862 1.543446 13 C 4.634499 3.282744 4.147014 11.753352 1.526402 14 C 2.980108 5.376517 6.881297 10.009055 2.538995 15 C 1.294807 4.923771 6.454159 8.844157 2.525776 16 C 5.503390 4.073969 4.243028 12.870091 2.558149 17 C 5.433189 3.603202 4.520644 12.107346 2.540244 18 C 1.375602 6.059668 7.810446 6.845168 4.387779 19 C 6.825218 4.961034 4.703901 14.153536 3.846276 20 C 6.768040 4.570358 4.956977 13.451839 3.829384 21 C 6.077089 2.197288 1.320604 12.465388 3.520362 22 C 2.309027 6.450742 7.899293 7.753627 4.738976 23 C 7.344327 5.143701 5.022618 14.391899 4.310511 24 C 2.447717 6.828999 8.740624 5.378871 5.501708 25 C 6.504364 1.320374 1.351968 12.056253 4.057657 26 C 3.733669 7.964345 9.783067 4.820106 6.772569 27 C 2.818812 6.726133 8.820967 4.821161 5.583844 28 C 4.864077 8.859528 10.766888 3.501709 7.874918 29 C 4.200175 7.760709 9.897557 3.502326 6.875002 30 C 5.054681 8.772030 10.823396 2.586346 7.923609 31 C 6.447318 9.923557 12.000337 1.159432 9.242815 32 H 3.318514 4.918129 5.905805 10.903845 2.133095 33 H 3.009279 2.714339 4.196644 9.447862 2.149972 34 H 3.970099 3.295145 3.911261 11.019812 2.194021 35 H 2.724911 5.315183 7.083234 9.201407 2.808508 36 H 4.012175 5.451082 6.766313 10.954640 2.749896 37 H 3.220545 6.383690 7.831301 10.052225 3.485320 38 H 3.785405 2.023716 4.124773 9.701142 1.926956 39 H 5.190207 3.553065 4.895221 11.388047 2.706832 40 H 7.567109 5.763417 5.184478 15.004698 4.704686 41 H 7.498276 5.178844 5.597511 13.841103 4.699170 42 H 6.380115 3.221573 2.148082 13.023937 3.914677 43 H 3.348278 7.279907 8.623250 7.724591 5.746881 44 H 7.235163 2.096529 2.143890 12.302898 4.891472 45 H 4.094130 8.310525 9.963943 5.620195 7.047794 46 H 2.436320 6.033366 8.186750 5.638309 4.822932 47 H 5.827647 9.779010 11.618068 3.482618 8.843529 48 H 4.826866 7.952580 10.154570 3.483840 7.215676 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515764 2.524590 0.000000 14 C 1.526025 3.890144 3.056050 0.000000 15 C 1.500022 2.874122 3.847316 2.481662 0.000000 16 C 3.167171 3.064834 1.389899 3.844054 4.482841 17 C 3.536627 3.650114 1.392175 3.571931 4.870408 18 C 3.659602 4.394544 5.859303 4.258456 2.213747 19 C 4.437279 4.369050 2.443102 4.855186 5.814930 20 C 4.710683 4.804974 2.431595 4.632970 6.124945 21 C 4.792899 2.523497 3.431480 5.994573 5.374465 22 C 3.902166 4.470811 6.135978 4.769223 2.429484 23 C 5.049413 5.067312 2.784127 5.159034 6.496032 24 C 4.918522 5.535114 6.990654 5.288245 3.573484 25 C 5.581915 3.463481 3.999205 6.491248 6.155774 26 C 6.147304 6.638930 8.275035 6.577957 4.716045 27 C 5.190251 5.836587 7.009413 5.292767 4.106868 28 C 7.333152 7.781358 9.375353 7.636073 5.959617 29 C 6.548331 7.106751 8.274727 6.556243 5.488584 30 C 7.509686 7.990265 9.379763 7.630770 6.286762 31 C 8.881307 9.318980 10.677036 8.928597 7.695302 32 H 1.090549 2.804210 2.630059 2.153536 2.109215 33 H 2.846413 1.088556 3.443724 4.166260 2.623104 34 H 2.715428 1.085561 2.893361 4.193992 3.011086 35 H 2.152356 4.157830 3.520312 1.086954 2.717759 36 H 2.163877 4.222330 2.680970 1.088709 3.431959 37 H 2.157854 4.687465 3.995514 1.088472 2.727541 38 H 3.217278 2.426276 2.679697 3.753728 3.735319 39 H 3.714886 3.897710 2.124625 3.555806 4.884030 40 H 5.154909 5.039775 3.415740 5.647368 6.464770 41 H 5.585535 5.718333 3.413964 5.322366 6.973633 42 H 4.943568 2.859403 3.756052 6.230388 5.513547 43 H 4.933837 5.327200 7.129320 5.814300 3.485491 44 H 6.436399 4.443110 4.781282 7.211872 7.010423 45 H 6.334661 6.777467 8.535782 6.905205 4.843903 46 H 4.534677 5.273757 6.173952 4.508217 3.698191 47 H 8.271244 8.664123 10.352609 8.618361 6.853760 48 H 7.007787 7.566745 8.529123 6.864912 6.117113 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742690 0.000000 19 C 1.380283 2.780199 7.970811 0.000000 20 C 2.749095 1.388089 8.080268 2.420736 0.000000 21 C 3.408039 4.183963 6.830060 4.136327 4.805914 22 C 6.629362 7.218010 1.368512 7.983011 8.491156 23 C 2.357884 2.380002 8.593962 1.383336 1.382129 24 C 7.884230 7.712988 1.466531 9.227953 9.081442 25 C 4.524514 4.140080 7.341916 5.119378 4.771193 26 C 9.088653 9.062315 2.503127 10.449563 10.429618 27 C 8.083611 7.493238 2.473753 9.371948 8.858386 28 C 10.279474 10.050054 3.768673 11.630492 11.427490 29 C 9.398927 8.655110 3.749947 10.668675 10.007289 30 C 10.423452 9.872597 4.258851 11.734934 11.240866 31 C 11.765861 11.086587 5.685746 13.061316 12.442745 32 H 2.761966 3.826870 4.305872 3.979016 4.792608 33 H 4.117498 4.453792 3.623422 5.440113 5.704461 34 H 2.948092 4.201569 4.643207 4.234833 5.203664 35 H 4.563102 3.784582 4.041426 5.579362 4.944291 36 H 3.389075 2.933400 5.317394 4.164099 3.785472 37 H 4.564709 4.566447 4.302003 5.517943 5.515570 38 H 3.951057 2.847696 4.891056 4.997426 4.156170 39 H 3.342784 1.079644 6.516414 3.859793 2.142972 40 H 2.146601 3.859019 8.635349 1.078871 3.402611 41 H 3.828562 2.159493 8.837100 3.391126 1.079587 42 H 3.348699 4.695180 7.058867 4.013376 5.210098 43 H 7.541536 8.249668 2.209994 8.886760 9.511148 44 H 5.392465 4.653828 8.080526 5.858740 5.166816 45 H 9.207562 9.450931 2.733346 10.575028 10.795976 46 H 7.326676 6.542220 2.658615 8.566889 7.892369 47 H 11.205716 11.074148 4.641507 12.567277 12.451736 48 H 9.739392 8.740309 4.614600 10.950957 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761903 8.799299 0.000000 24 C 7.886267 2.532455 9.735852 0.000000 25 C 2.086434 7.654724 5.205109 8.112684 0.000000 26 C 8.909280 3.020015 11.032708 1.398887 9.209014 27 C 8.119641 3.764361 9.686126 1.398585 8.008349 28 C 9.988949 4.399597 12.127849 2.417356 10.085522 29 C 9.289117 4.943649 10.911635 2.417915 8.997974 30 C 10.165449 5.203433 12.077608 2.792527 9.993187 31 C 11.419122 6.606937 13.342029 4.219440 11.104236 32 H 4.767973 4.222395 4.826348 5.677433 5.908826 33 H 3.239560 3.778691 6.088965 4.650598 3.879579 34 H 2.642876 4.400798 5.188594 5.927311 4.126344 35 H 6.314445 4.843158 5.707587 4.821349 6.492552 36 H 5.973645 5.788563 4.300929 6.341779 6.424268 37 H 6.864325 4.693503 5.911379 5.330663 7.509959 38 H 3.744694 5.588640 5.044677 5.591336 3.222833 39 H 4.670542 7.182329 3.363507 7.316376 4.219332 40 H 4.586919 8.499825 2.156207 9.956160 5.816150 41 H 5.638028 9.353350 2.136691 9.739548 5.280775 42 H 1.077129 6.817851 4.894105 8.228466 3.142867 43 H 7.506549 1.076265 9.766452 2.938545 8.438363 44 H 3.127194 8.502567 5.730876 8.723121 1.077017 45 H 9.006325 2.722198 11.278174 2.156295 9.524900 46 H 7.535388 4.024991 8.783401 2.139035 7.321142 47 H 10.824868 5.058443 13.115064 3.397051 10.979410 48 H 9.656353 5.881785 11.060927 3.397835 9.150997 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447152 1.426914 32 H 6.799493 6.116273 8.060038 7.490509 8.366445 33 H 5.699328 4.992755 6.805575 6.223995 7.036284 34 H 6.921562 6.437973 8.156821 7.749721 8.526892 35 H 6.170781 4.572734 7.095820 5.753410 6.921173 36 H 7.649786 6.266581 8.689795 7.495009 8.626082 37 H 6.513959 5.464359 7.587844 6.704135 7.674528 38 H 6.889923 5.285966 7.752693 6.363163 7.526856 39 H 8.694262 6.918779 9.574096 7.988509 9.264285 40 H 11.120960 10.205870 12.350387 11.529937 12.542403 41 H 11.113007 9.383755 12.036152 10.452886 11.739910 42 H 9.186248 8.616945 10.345226 9.841817 10.648079 43 H 2.911297 4.307344 4.244282 5.305649 5.283320 44 H 9.822315 8.478725 10.597195 9.360036 10.388506 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387632 47 H 2.140514 3.862326 1.080248 3.399085 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763170 0.000000 33 H 8.353793 3.321072 0.000000 34 H 9.896286 2.563568 1.772993 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894943 2.504070 4.717405 4.515153 1.770932 37 H 8.972084 2.479222 4.892872 4.822435 1.768375 38 H 8.698511 4.021747 2.540869 3.480897 3.450655 39 H 10.410077 4.273436 4.487590 4.651959 3.447244 40 H 13.895268 4.515575 6.118433 4.701904 6.463265 41 H 12.877282 5.761155 6.552455 6.205414 5.490135 42 H 11.947987 4.685822 3.632247 2.541234 6.706221 43 H 6.616597 5.156179 4.594636 5.160997 5.901254 44 H 11.411855 6.843167 4.766503 5.174296 7.101750 45 H 4.570689 6.835724 5.863915 6.895673 6.655759 46 H 4.585742 5.542426 4.546502 5.975083 3.686227 47 H 2.666960 8.938340 7.671283 8.973314 8.122366 48 H 2.667271 8.012600 6.738410 8.308588 5.950983 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931886 4.790589 0.000000 39 H 3.052650 4.603179 2.386695 0.000000 40 H 4.987695 6.187940 5.968668 4.938584 0.000000 41 H 4.433069 6.198535 4.711730 2.494345 4.285584 42 H 6.208427 6.989259 4.556693 5.338057 4.228557 43 H 6.830613 5.666814 6.563669 8.233915 9.337643 44 H 7.101261 8.264534 3.740188 4.576386 6.584114 45 H 7.984621 6.762915 7.384481 9.194492 11.159267 46 H 5.409879 4.812782 4.422581 5.913482 9.450830 47 H 9.684522 8.516983 8.763534 10.624102 13.250548 48 H 7.715668 7.083193 6.482993 7.969889 11.868076 41 42 43 44 45 41 H 0.000000 42 H 6.128318 0.000000 43 H 10.392202 7.464387 0.000000 44 H 5.476643 4.155446 9.289809 0.000000 45 H 11.552507 9.163602 2.249075 10.215555 0.000000 46 H 8.370983 8.092519 4.774355 7.764074 4.281443 47 H 13.082158 11.136215 4.693230 11.498790 2.449256 48 H 10.394281 10.294800 6.323543 9.404106 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474827 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251092242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852883396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3376 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2401 755. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000238 -0.000003512 -0.000002215 2 9 0.000000535 -0.000003690 -0.000000658 3 9 0.000000143 -0.000000168 -0.000000838 4 8 -0.000000251 0.000001575 0.000000137 5 7 -0.000000644 -0.000001936 0.000003503 6 7 0.000000154 0.000000068 -0.000000883 7 7 -0.000001265 -0.000000046 0.000003643 8 7 -0.000001254 -0.000002967 0.000004863 9 7 -0.000000648 0.000004884 0.000000756 10 6 -0.000000381 -0.000000903 0.000000325 11 6 0.000000654 -0.000000564 -0.000001903 12 6 0.000000030 -0.000002339 0.000001743 13 6 0.000000296 -0.000000220 -0.000000516 14 6 0.000000704 0.000001138 -0.000002991 15 6 0.000001008 -0.000000628 -0.000002108 16 6 0.000000530 -0.000001783 -0.000000830 17 6 -0.000000207 0.000001408 -0.000000044 18 6 0.000000294 -0.000000771 -0.000001455 19 6 -0.000000338 -0.000002007 -0.000001004 20 6 0.000000167 0.000001347 0.000000035 21 6 -0.000000366 -0.000002874 0.000003454 22 6 0.000000522 -0.000002399 -0.000001517 23 6 0.000000341 -0.000000194 -0.000000356 24 6 0.000000247 0.000000538 -0.000000972 25 6 -0.000000873 -0.000000192 0.000005638 26 6 0.000000403 0.000000087 -0.000001211 27 6 -0.000000118 0.000002579 -0.000000622 28 6 -0.000000394 0.000000986 -0.000000517 29 6 0.000000028 0.000003564 0.000000316 30 6 -0.000000057 0.000002858 -0.000000311 31 6 0.000000030 0.000004803 -0.000000008 32 1 0.000000566 -0.000001888 -0.000002330 33 1 -0.000000273 -0.000001690 0.000001409 34 1 -0.000000175 -0.000003222 0.000000784 35 1 0.000000472 0.000002318 -0.000002691 36 1 0.000000673 0.000001251 -0.000003318 37 1 0.000001105 0.000000721 -0.000004668 38 1 -0.000000444 0.000001513 0.000001950 39 1 -0.000000119 0.000002592 0.000000486 40 1 0.000000589 -0.000003163 -0.000001067 41 1 -0.000000340 0.000002684 0.000000222 42 1 -0.000000695 -0.000004111 0.000003167 43 1 0.000000605 -0.000003305 -0.000001657 44 1 -0.000001592 0.000000407 0.000006309 45 1 0.000000340 -0.000001504 -0.000001209 46 1 -0.000000123 0.000002993 -0.000000399 47 1 0.000000185 0.000000607 -0.000000625 48 1 -0.000000303 0.000005158 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000001902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000148 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= -1.51D-10 DEPred=-9.38D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.78D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00120 0.00261 0.00347 0.00459 0.00633 Eigenvalues --- 0.00761 0.00933 0.01373 0.01401 0.01596 Eigenvalues --- 0.01766 0.01847 0.01920 0.02109 0.02118 Eigenvalues --- 0.02179 0.02186 0.02199 0.02222 0.02225 Eigenvalues --- 0.02229 0.02241 0.02255 0.02260 0.02285 Eigenvalues --- 0.02291 0.02315 0.02319 0.02332 0.02351 Eigenvalues --- 0.02452 0.02516 0.02538 0.03113 0.03950 Eigenvalues --- 0.04926 0.04988 0.05170 0.05562 0.05656 Eigenvalues --- 0.05736 0.05818 0.05946 0.06166 0.06468 Eigenvalues --- 0.07646 0.08048 0.08432 0.09251 0.12390 Eigenvalues --- 0.15383 0.15517 0.15938 0.15971 0.15996 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16016 0.16046 0.16151 0.16591 0.16946 Eigenvalues --- 0.18072 0.19083 0.20002 0.22005 0.22132 Eigenvalues --- 0.22739 0.23036 0.23364 0.23900 0.24001 Eigenvalues --- 0.24373 0.24599 0.24883 0.24938 0.25011 Eigenvalues --- 0.25152 0.25290 0.25778 0.26033 0.27798 Eigenvalues --- 0.27959 0.29133 0.29510 0.30073 0.31582 Eigenvalues --- 0.32394 0.32737 0.33520 0.34421 0.34961 Eigenvalues --- 0.34974 0.35014 0.35153 0.35280 0.35805 Eigenvalues --- 0.35924 0.35934 0.35952 0.36025 0.36064 Eigenvalues --- 0.36147 0.36254 0.36356 0.36494 0.36539 Eigenvalues --- 0.37169 0.41281 0.42083 0.42214 0.42898 Eigenvalues --- 0.43474 0.45096 0.45958 0.46261 0.47112 Eigenvalues --- 0.47151 0.47413 0.47989 0.48197 0.48291 Eigenvalues --- 0.48717 0.49599 0.50029 0.50461 0.52686 Eigenvalues --- 0.53444 0.53669 0.55623 0.57365 0.61247 Eigenvalues --- 0.64420 0.65750 1.28389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.21721665D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76709 0.23291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 -0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 -0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 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0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 -0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 -0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 -0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 -0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.467594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570512 2.601816 2 9 0 -3.556455 -0.945752 1.733657 3 9 0 -6.924676 -0.955651 -1.506386 4 8 0 -0.782367 0.315551 -1.214384 5 7 0 -2.183191 1.986166 0.810105 6 7 0 1.563176 -1.044156 0.236809 7 7 0 -1.974635 2.727566 -0.298781 8 7 0 -3.796976 3.457334 0.804365 9 7 0 8.658709 0.774866 -1.744825 10 6 0 -1.502785 -0.184660 -0.115632 11 6 0 -0.864156 -1.546702 0.272592 12 6 0 -1.375816 0.813209 1.054993 13 6 0 -2.968341 -0.395535 -0.486551 14 6 0 -0.773671 -2.474244 -0.935807 15 6 0 0.491473 -1.365347 0.888585 16 6 0 -3.929329 -0.768452 0.445786 17 6 0 -3.407585 -0.220034 -1.795907 18 6 0 2.655854 -0.935373 1.065362 19 6 0 -5.260857 -0.963150 0.138692 20 6 0 -4.734912 -0.405256 -2.157413 21 6 0 -3.278559 2.424592 1.443649 22 6 0 2.396175 -1.184066 2.385795 23 6 0 -5.638404 -0.773930 -1.178606 24 6 0 3.952385 -0.572936 0.483674 25 6 0 -2.967421 3.596911 -0.254017 26 6 0 5.120578 -0.540725 1.252551 27 6 0 4.028797 -0.250316 -0.875045 28 6 0 6.331263 -0.193737 0.685559 29 6 0 5.234922 0.097347 -1.453368 30 6 0 6.394922 0.127959 -0.674327 31 6 0 7.643813 0.485037 -1.264964 32 1 0 -1.519386 -1.987160 1.024901 33 1 0 -0.332468 1.112527 1.137380 34 1 0 -1.699282 0.378645 1.995720 35 1 0 -0.097696 -2.051128 -1.674386 36 1 0 -1.754206 -2.608759 -1.389396 37 1 0 -0.395103 -3.448620 -0.632411 38 1 0 -1.020627 1.253165 -1.304474 39 1 0 -2.679145 0.062824 -2.540888 40 1 0 -5.972220 -1.247818 0.898225 41 1 0 -5.068745 -0.268237 -3.174904 42 1 0 -3.646960 1.972240 2.349113 43 1 0 3.070679 -1.162181 3.224193 44 1 0 -3.088531 4.355632 -1.008762 45 1 0 5.089004 -0.794014 2.302693 46 1 0 3.126125 -0.275737 -1.466823 47 1 0 7.228930 -0.172593 1.286128 48 1 0 5.285631 0.346027 -2.503506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721172 4.673638 0.000000 4 O 4.522101 4.239976 6.279266 0.000000 5 N 4.942335 3.366741 6.041697 2.975200 0.000000 6 N 2.557715 5.334871 8.665459 3.075116 4.852502 7 N 5.854579 4.486226 6.287074 2.842120 1.350110 8 N 7.009100 4.506507 5.881880 4.799376 2.183729 9 N 9.329630 12.816809 15.680990 9.467115 11.204540 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121589 6.343816 2.384486 3.809189 12 C 3.544995 2.882658 6.362341 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823167 14 C 3.953963 4.148037 6.361333 2.803684 4.993016 15 C 1.743805 4.156432 7.804037 2.978350 4.288662 16 C 5.208517 1.352435 3.580241 3.719489 3.281713 17 C 6.196502 3.606473 3.604842 2.741676 3.627362 18 C 2.533882 6.248161 9.919721 4.310849 5.658348 19 C 6.518448 2.334353 2.339793 4.850027 4.315239 20 C 7.350027 4.101380 2.349859 4.126921 4.586539 21 C 5.786233 3.394194 5.781256 4.212382 1.339189 22 C 1.710787 5.992986 10.103441 5.031230 5.788243 23 C 7.460358 3.584035 1.339761 4.976881 4.848876 24 C 3.972098 7.621294 11.064234 5.107905 6.655888 25 C 6.973536 4.993355 6.160691 4.057596 2.083715 26 C 4.694500 8.699793 12.364143 6.454745 7.741186 27 C 4.962213 8.051397 10.994301 4.856198 6.813983 28 C 6.065376 9.971509 13.457528 7.380575 8.789961 29 C 6.276755 9.409224 12.205222 6.025985 7.982440 30 C 6.749416 10.294714 13.389482 7.200023 8.901713 31 C 8.172472 11.682674 14.641542 8.428036 10.155260 32 H 2.789562 2.395102 6.057111 3.295463 4.034116 33 H 3.240576 3.871195 7.397572 2.523564 2.072566 34 H 3.183482 2.296040 6.430384 3.339084 2.055231 35 H 4.384608 4.979922 6.916354 2.506301 5.178969 36 H 4.821524 3.970787 5.429568 3.086534 5.112256 37 H 3.909515 4.675122 7.043724 3.828532 5.900424 38 H 5.132736 4.527239 6.306935 0.971598 2.521961 39 H 6.389900 4.478686 4.486872 2.328358 3.895429 40 H 6.936099 2.573929 2.602823 5.817371 4.982284 41 H 8.297622 5.180735 2.588623 4.749471 5.411936 42 H 5.647349 2.983565 5.846439 4.863026 2.123997 43 H 2.443170 6.796135 11.060206 6.060580 6.583545 44 H 7.927243 5.987027 6.570644 4.656492 3.121263 45 H 4.424294 8.665493 12.604115 6.933539 7.927297 46 H 4.889414 7.439681 10.073850 3.961017 6.203985 47 H 6.763421 10.822319 14.447695 8.406648 9.668240 48 H 7.096963 9.889627 12.319911 6.203496 8.333869 6 7 8 9 10 6 N 0.000000 7 N 5.198927 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588301 10.907433 12.993772 0.000000 10 C 3.203601 2.955883 4.401571 10.335904 0.000000 11 C 2.479067 4.452976 5.824481 10.007228 1.553615 12 C 3.571680 2.419928 3.593915 10.417876 1.543446 13 C 4.634501 3.282753 4.147011 11.753356 1.526402 14 C 2.980106 5.376518 6.881293 10.009047 2.538994 15 C 1.294806 4.923765 6.454157 8.844157 2.525774 16 C 5.503389 4.073984 4.243036 12.870094 2.558148 17 C 5.433192 3.603204 4.520628 12.107349 2.540244 18 C 1.375602 6.059657 7.810443 6.845168 4.387778 19 C 6.825219 4.961050 4.703907 14.153539 3.846275 20 C 6.768042 4.570362 4.956960 13.451840 3.829383 21 C 6.077094 2.197288 1.320604 12.465405 3.520359 22 C 2.309027 6.450720 7.899280 7.753629 4.738970 23 C 7.344329 5.143711 5.022611 14.391901 4.310510 24 C 2.447716 6.828991 8.740624 5.378872 5.501709 25 C 6.504361 1.320374 1.351967 12.056258 4.057658 26 C 3.733669 7.964320 9.783052 4.820105 6.772565 27 C 2.818810 6.726147 8.820987 4.821162 5.583853 28 C 4.864077 8.859508 10.766878 3.501709 7.874915 29 C 4.200173 7.760724 9.897578 3.502327 6.875010 30 C 5.054681 8.772028 10.823403 2.586346 7.923613 31 C 6.447317 9.923557 12.000347 1.159432 9.242819 32 H 3.318513 4.918132 5.905807 10.903843 2.133095 33 H 3.009281 2.714337 4.196646 9.447877 2.149971 34 H 3.970108 3.295145 3.911262 11.019829 2.194022 35 H 2.724913 5.315177 7.083222 9.201404 2.808503 36 H 4.012175 5.451091 6.766312 10.954636 2.749899 37 H 3.220535 6.383690 7.831300 10.052204 3.485320 38 H 3.785402 2.023711 4.124764 9.701146 1.926957 39 H 5.190211 3.553059 4.895198 11.388049 2.706832 40 H 7.567108 5.763435 5.184491 15.004701 4.704685 41 H 7.498280 5.178845 5.597487 13.841105 4.699170 42 H 6.380124 3.221573 2.148081 13.023960 3.914674 43 H 3.348277 7.279881 8.623234 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302899 4.891474 45 H 4.094131 8.310486 9.963914 5.620194 7.047786 46 H 2.436317 6.033399 8.186784 5.638310 4.822947 47 H 5.827647 9.778981 11.618049 3.482617 8.843524 48 H 4.826863 7.952610 10.154605 3.483842 7.215689 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056050 0.000000 15 C 1.500022 2.874120 3.847316 2.481662 0.000000 16 C 3.167168 3.064835 1.389899 3.844049 4.482839 17 C 3.536632 3.650110 1.392174 3.571938 4.870409 18 C 3.659601 4.394543 5.859303 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855182 5.814929 20 C 4.710687 4.804970 2.431594 4.632976 6.124947 21 C 4.792899 2.523497 3.431475 5.994570 5.374465 22 C 3.902165 4.470800 6.135974 4.769227 2.429484 23 C 5.049415 5.067310 2.784127 5.159035 6.496032 24 C 4.918521 5.535118 6.990654 5.288242 3.573483 25 C 5.581916 3.463482 3.999212 6.491248 6.155769 26 C 6.147304 6.638923 8.275032 6.577961 4.716046 27 C 5.190248 5.836606 7.009418 5.292754 4.106866 28 C 7.333152 7.781355 9.375350 7.636074 5.959617 29 C 6.548328 7.106771 8.274732 6.556230 5.488582 30 C 7.509685 7.990274 9.379765 7.630764 6.286762 31 C 8.881305 9.318991 10.677038 8.928590 7.695302 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166256 2.623097 34 H 2.715430 1.085561 2.893360 4.193994 3.011090 35 H 2.152355 4.157827 3.520304 1.086954 2.717763 36 H 2.163876 4.222332 2.680972 1.088709 3.431959 37 H 2.157855 4.687464 3.995517 1.088472 2.727539 38 H 3.217277 2.426273 2.679701 3.753729 3.735312 39 H 3.714893 3.897705 2.124625 3.555816 4.884032 40 H 5.154906 5.039776 3.415740 5.647363 6.464768 41 H 5.585541 5.718328 3.413964 5.322376 6.973637 42 H 4.943570 2.859405 3.756045 6.230387 5.513552 43 H 4.933836 5.327186 7.129314 5.814305 3.485491 44 H 6.436400 4.443111 4.781290 7.211873 7.010417 45 H 6.334663 6.777449 8.535775 6.905216 4.843905 46 H 4.534673 5.273787 6.173961 4.508195 3.698187 47 H 8.271244 8.664114 10.352604 8.618365 6.853761 48 H 7.007784 7.566773 8.529131 6.864893 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408043 4.183947 6.830061 4.136328 4.805897 22 C 6.629357 7.218007 1.368512 7.983008 8.491153 23 C 2.357884 2.380003 8.593962 1.383336 1.382129 24 C 7.884230 7.712988 1.466531 9.227953 9.081442 25 C 4.524531 4.140077 7.341906 5.119396 4.771192 26 C 9.088649 9.062312 2.503127 10.449560 10.429616 27 C 8.083615 7.493242 2.473752 9.371951 8.858390 28 C 10.279472 10.050051 3.768673 11.630490 11.427487 29 C 9.398931 8.655114 3.749947 10.668678 10.007292 30 C 10.423453 9.872598 4.258852 11.734935 11.240866 31 C 11.765863 11.086588 5.685746 13.061317 12.442746 32 H 2.761965 3.826877 4.305871 3.979016 4.792614 33 H 4.117498 4.453789 3.623417 5.440113 5.704458 34 H 2.948090 4.201565 4.643212 4.234830 5.203659 35 H 4.563092 3.784579 4.041431 5.579353 4.944288 36 H 3.389069 2.933414 5.317395 4.164095 3.785483 37 H 4.564709 4.566458 4.301998 5.517946 5.515581 38 H 3.951062 2.847699 4.891047 4.997432 4.156173 39 H 3.342784 1.079644 6.516414 3.859794 2.142972 40 H 2.146601 3.859020 8.635347 1.078871 3.402611 41 H 3.828561 2.159493 8.837101 3.391125 1.079587 42 H 3.348698 4.695163 7.058874 4.013370 5.210077 43 H 7.541531 8.249664 2.209994 8.886756 9.511145 44 H 5.392484 4.653828 8.080512 5.858762 5.166819 45 H 9.207556 9.450925 2.733347 10.575024 10.795971 46 H 7.326682 6.542229 2.658615 8.566894 7.892375 47 H 11.205712 11.074143 4.641507 12.567274 12.451732 48 H 9.739398 8.740316 4.614600 10.950962 10.054625 21 22 23 24 25 21 C 0.000000 22 C 6.790630 0.000000 23 C 4.761894 8.799297 0.000000 24 C 7.886271 2.532456 9.735851 0.000000 25 C 2.086434 7.654705 5.205119 8.112677 0.000000 26 C 8.909271 3.020016 11.032705 1.398887 9.208990 27 C 8.119662 3.764362 9.686129 1.398584 8.008364 28 C 9.988945 4.399599 12.127846 2.417356 10.085501 29 C 9.289141 4.943651 10.911638 2.417915 8.997990 30 C 10.165460 5.203435 12.077609 2.792527 9.993185 31 C 11.419136 6.606940 13.342029 4.219441 11.104236 32 H 4.767976 4.222394 4.826352 5.677432 5.908830 33 H 3.239563 3.778673 6.088963 4.650600 3.879578 34 H 2.642877 4.400794 5.188589 5.927320 4.126345 35 H 6.314436 4.843166 5.707581 4.821351 6.492543 36 H 5.973644 5.788565 4.300933 6.341778 6.424275 37 H 6.864325 4.693507 5.911387 5.330652 7.509960 38 H 3.744686 5.588624 5.044682 5.591330 3.222826 39 H 4.670523 7.182327 3.363507 7.316376 4.219319 40 H 4.586926 8.499821 2.156207 9.956159 5.816173 41 H 5.638007 9.353349 2.136690 9.739549 5.280768 42 H 1.077129 6.817851 4.894088 8.228477 3.142867 43 H 7.506537 1.076265 9.766448 2.938547 8.438338 44 H 3.127194 8.502544 5.730891 8.723109 1.077017 45 H 9.006302 2.722200 11.278170 2.156295 9.524860 46 H 7.535423 4.024991 8.783406 2.139035 7.321175 47 H 10.824856 5.058445 13.115060 3.397051 10.979380 48 H 9.656387 5.881786 11.060931 3.397835 9.151028 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799494 6.116269 8.060037 7.490505 8.366443 33 H 5.699317 4.992777 6.805570 6.224018 7.036294 34 H 6.921562 6.437994 8.156825 7.749743 8.526906 35 H 6.170791 4.572725 7.095826 5.753400 6.921172 36 H 7.649791 6.266573 8.689797 7.495000 8.626079 37 H 6.513960 5.464331 7.587839 6.704106 7.674511 38 H 6.889907 5.285977 7.752680 6.363174 7.526855 39 H 8.694258 6.918784 9.574092 7.988514 9.264285 40 H 11.120957 10.205872 12.350384 11.529939 12.542403 41 H 11.113006 9.383759 12.036150 10.452889 11.739911 42 H 9.186248 8.616971 10.345231 9.841846 10.648097 43 H 2.911299 4.307347 4.244284 5.305651 5.283324 44 H 9.822286 8.478737 10.597169 9.360050 10.388500 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353805 3.321066 0.000000 34 H 9.896302 2.563569 1.772994 0.000000 35 H 8.156636 3.051466 4.239087 4.683861 0.000000 36 H 9.894939 2.504069 4.717405 4.515154 1.770931 37 H 8.972065 2.479226 4.892867 4.822438 1.768374 38 H 8.698512 4.021747 2.540865 3.480896 3.450651 39 H 10.410077 4.273444 4.487586 4.651955 3.447245 40 H 13.895270 4.515573 6.118433 4.701901 6.463255 41 H 12.877283 5.761164 6.552452 6.205408 5.490135 42 H 11.948008 4.685825 3.632253 2.541237 6.706215 43 H 6.616601 5.156178 4.594616 5.160990 5.901263 44 H 11.411851 6.843172 4.766502 5.174297 7.101741 45 H 4.570689 6.835727 5.863890 6.895664 6.655775 46 H 4.585742 5.542420 4.546539 5.975112 3.686206 47 H 2.666960 8.938340 7.671271 8.973313 8.122375 48 H 2.667271 8.012595 6.738443 8.308616 5.950966 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931896 4.790588 0.000000 39 H 3.052671 4.603191 2.386695 0.000000 40 H 4.987686 6.187940 5.968674 4.938585 0.000000 41 H 4.433085 6.198551 4.711733 2.494346 4.285583 42 H 6.208424 6.989262 4.556686 5.338038 4.228556 43 H 6.830616 5.666819 6.563650 8.233910 9.337638 44 H 7.101271 8.264535 3.740183 4.576375 6.584141 45 H 7.984632 6.762928 7.384455 9.194486 11.159262 46 H 5.409863 4.812741 4.422607 5.913493 9.450834 47 H 9.684527 8.516985 8.763515 10.624096 13.250545 48 H 7.715653 7.083155 6.483014 7.969897 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128293 0.000000 43 H 10.392199 7.464385 0.000000 44 H 5.476640 4.155445 9.289781 0.000000 45 H 11.552504 9.163590 2.249076 10.215510 0.000000 46 H 8.370991 8.092555 4.774357 7.764106 4.281443 47 H 13.082154 11.136213 4.693232 11.498753 2.449256 48 H 10.394286 10.294837 6.323546 9.404136 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898406 0.0621366 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253811714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855602780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2466 978. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003509 -0.000002064 2 9 0.000000388 -0.000003577 -0.000000837 3 9 0.000000132 -0.000000188 -0.000000771 4 8 -0.000000196 0.000001449 0.000000300 5 7 -0.000000643 -0.000001864 0.000003052 6 7 0.000000334 -0.000000055 -0.000001250 7 7 -0.000000841 0.000000085 0.000004105 8 7 -0.000000940 -0.000002209 0.000005241 9 7 -0.000000456 0.000005174 0.000000590 10 6 -0.000000258 -0.000000533 0.000000134 11 6 0.000000565 -0.000000689 -0.000001886 12 6 -0.000000140 -0.000001825 0.000001564 13 6 0.000000073 -0.000000329 -0.000000223 14 6 0.000000646 0.000001024 -0.000003118 15 6 0.000000587 -0.000000700 -0.000001949 16 6 0.000000333 -0.000001887 -0.000000808 17 6 -0.000000147 0.000001353 -0.000000027 18 6 0.000000363 -0.000000592 -0.000001156 19 6 0.000000149 -0.000001918 -0.000000830 20 6 0.000000139 0.000001400 -0.000000059 21 6 -0.000000613 -0.000003238 0.000003596 22 6 0.000000606 -0.000002426 -0.000001666 23 6 0.000000189 -0.000000219 -0.000000398 24 6 0.000000187 0.000000577 -0.000000947 25 6 -0.000001375 -0.000000890 0.000005121 26 6 0.000000338 -0.000000026 -0.000001051 27 6 -0.000000023 0.000002566 -0.000000681 28 6 -0.000000049 0.000001058 -0.000000502 29 6 -0.000000144 0.000003660 0.000000124 30 6 -0.000000087 0.000003028 -0.000000300 31 6 -0.000000291 0.000004256 0.000000312 32 1 0.000000605 -0.000001923 -0.000002456 33 1 -0.000000346 -0.000001632 0.000001605 34 1 -0.000000078 -0.000003293 0.000000704 35 1 0.000000503 0.000002293 -0.000002709 36 1 0.000000732 0.000001298 -0.000003278 37 1 0.000001079 0.000000753 -0.000004625 38 1 -0.000000482 0.000001472 0.000001962 39 1 -0.000000181 0.000002606 0.000000475 40 1 0.000000514 -0.000003169 -0.000001104 41 1 -0.000000293 0.000002686 0.000000125 42 1 -0.000000640 -0.000004317 0.000003158 43 1 0.000000591 -0.000003368 -0.000001706 44 1 -0.000001513 0.000000376 0.000006315 45 1 0.000000366 -0.000001525 -0.000001253 46 1 -0.000000021 0.000003037 -0.000000420 47 1 0.000000133 0.000000578 -0.000000609 48 1 -0.000000333 0.000005172 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000001893 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 0.000000058 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= -4.09D-12 DEPred=-2.47D-11 R= 1.66D-01 Trust test= 1.66D-01 RLast= 6.22D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00131 0.00262 0.00353 0.00433 0.00621 Eigenvalues --- 0.00766 0.00938 0.01381 0.01394 0.01596 Eigenvalues --- 0.01763 0.01848 0.01922 0.02108 0.02118 Eigenvalues --- 0.02179 0.02186 0.02193 0.02221 0.02226 Eigenvalues --- 0.02229 0.02241 0.02255 0.02260 0.02285 Eigenvalues --- 0.02293 0.02315 0.02319 0.02332 0.02361 Eigenvalues --- 0.02451 0.02519 0.02538 0.03111 0.03958 Eigenvalues --- 0.04934 0.05040 0.05172 0.05529 0.05656 Eigenvalues --- 0.05720 0.05753 0.05941 0.06128 0.06414 Eigenvalues --- 0.07668 0.07997 0.08433 0.09235 0.12408 Eigenvalues --- 0.15364 0.15475 0.15831 0.15970 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16013 0.16043 0.16138 0.16610 0.16962 Eigenvalues --- 0.18026 0.19147 0.19864 0.21998 0.22081 Eigenvalues --- 0.22731 0.22966 0.23334 0.23892 0.23961 Eigenvalues --- 0.24385 0.24611 0.24807 0.24915 0.25003 Eigenvalues --- 0.25096 0.25289 0.25814 0.26059 0.27649 Eigenvalues --- 0.27952 0.29235 0.29500 0.30095 0.31484 Eigenvalues --- 0.32623 0.32866 0.33492 0.34417 0.34964 Eigenvalues --- 0.34975 0.35016 0.35133 0.35281 0.35799 Eigenvalues --- 0.35920 0.35935 0.35954 0.36027 0.36065 Eigenvalues --- 0.36145 0.36270 0.36358 0.36491 0.36542 Eigenvalues --- 0.37469 0.41272 0.42136 0.42311 0.42898 Eigenvalues --- 0.43475 0.45168 0.45973 0.46313 0.47123 Eigenvalues --- 0.47130 0.47393 0.47934 0.48149 0.48327 Eigenvalues --- 0.48648 0.49573 0.50005 0.50727 0.52650 Eigenvalues --- 0.53448 0.53766 0.55817 0.57355 0.61173 Eigenvalues --- 0.64358 0.65718 1.28309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.94326543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30668852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 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2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 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0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.830386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570527 2.601824 2 9 0 -3.556450 -0.945736 1.733665 3 9 0 -6.924679 -0.955656 -1.506370 4 8 0 -0.782366 0.315531 -1.214392 5 7 0 -2.183176 1.986173 0.810082 6 7 0 1.563172 -1.044160 0.236818 7 7 0 -1.974610 2.727565 -0.298807 8 7 0 -3.796957 3.457345 0.804321 9 7 0 8.658689 0.774912 -1.744820 10 6 0 -1.502783 -0.184667 -0.115634 11 6 0 -0.864160 -1.546707 0.272603 12 6 0 -1.375808 0.813213 1.054982 13 6 0 -2.968340 -0.395541 -0.486548 14 6 0 -0.773677 -2.474260 -0.935789 15 6 0 0.491470 -1.365353 0.888595 16 6 0 -3.929327 -0.768446 0.445794 17 6 0 -3.407587 -0.220051 -1.795905 18 6 0 2.655852 -0.935381 1.065369 19 6 0 -5.260857 -0.963144 0.138705 20 6 0 -4.734915 -0.405273 -2.157406 21 6 0 -3.278547 2.424606 1.443615 22 6 0 2.396176 -1.184079 2.385802 23 6 0 -5.638406 -0.773935 -1.178593 24 6 0 3.952380 -0.572938 0.483680 25 6 0 -2.967396 3.596911 -0.254058 26 6 0 5.120587 -0.540800 1.252538 27 6 0 4.028773 -0.250235 -0.875020 28 6 0 6.331269 -0.193801 0.685545 29 6 0 5.234895 0.097442 -1.453343 30 6 0 6.394909 0.127981 -0.674322 31 6 0 7.643797 0.485072 -1.264959 32 1 0 -1.519391 -1.987157 1.024914 33 1 0 -0.332458 1.112526 1.137364 34 1 0 -1.699275 0.378662 1.995714 35 1 0 -0.097704 -2.051148 -1.674374 36 1 0 -1.754213 -2.608779 -1.389375 37 1 0 -0.395107 -3.448633 -0.632387 38 1 0 -1.020618 1.253146 -1.304488 39 1 0 -2.679147 0.062798 -2.540890 40 1 0 -5.972218 -1.247803 0.898243 41 1 0 -5.068750 -0.268263 -3.174898 42 1 0 -3.646957 1.972262 2.349080 43 1 0 3.070681 -1.162192 3.224199 44 1 0 -3.088498 4.355627 -1.008809 45 1 0 5.089028 -0.794160 2.302663 46 1 0 3.126089 -0.275601 -1.466782 47 1 0 7.228948 -0.172714 1.286098 48 1 0 5.285589 0.346187 -2.503466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721172 4.673638 0.000000 4 O 4.522112 4.239974 6.279266 0.000000 5 N 4.942353 3.366746 6.041702 2.975199 0.000000 6 N 2.557714 5.334863 8.665458 3.075113 4.852491 7 N 5.854595 4.486235 6.287091 2.842121 1.350110 8 N 7.009121 4.506512 5.881880 4.799371 2.183729 9 N 9.329629 12.816790 15.680979 9.467096 11.204495 10 C 3.788366 2.866475 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343814 2.384487 3.809190 12 C 3.545012 2.882657 6.362342 2.397899 1.444871 13 C 4.969671 2.361765 4.123880 2.411196 2.823170 14 C 3.953957 4.148036 6.361333 2.803681 4.993017 15 C 1.743805 4.156426 7.804036 2.978352 4.288661 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604842 2.741677 3.627365 18 C 2.533882 6.248154 9.919720 4.310851 5.658343 19 C 6.518448 2.334353 2.339793 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126921 4.586542 21 C 5.786254 3.394196 5.781250 4.212377 1.339189 22 C 1.710787 5.992982 10.103441 5.031238 5.788251 23 C 7.460359 3.584035 1.339761 4.976881 4.848880 24 C 3.972097 7.621284 11.064230 5.107900 6.655872 25 C 6.973554 4.993362 6.160701 4.057592 2.083716 26 C 4.694502 8.699795 12.364147 6.454758 7.741209 27 C 4.962211 8.051370 10.994287 4.856163 6.813912 28 C 6.065377 9.971507 13.457529 7.380582 8.789970 29 C 6.276753 9.409197 12.205206 6.025951 7.982366 30 C 6.749415 10.294699 13.389474 7.200009 8.901678 31 C 8.172471 11.682657 14.641532 8.428019 10.155219 32 H 2.789562 2.395098 6.057106 3.295463 4.034119 33 H 3.240595 3.871194 7.397572 2.523564 2.072566 34 H 3.183500 2.296039 6.430384 3.339085 2.055231 35 H 4.384606 4.979919 6.916352 2.506295 5.178965 36 H 4.821519 3.970787 5.429569 3.086535 5.112260 37 H 3.909502 4.675124 7.043727 3.828529 5.900425 38 H 5.132748 4.527240 6.306940 0.971598 2.521958 39 H 6.389907 4.478686 4.486872 2.328358 3.895430 40 H 6.936097 2.573929 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588622 4.749473 5.411939 42 H 5.647372 2.983562 5.846423 4.863021 2.123997 43 H 2.443171 6.796131 11.060206 6.060588 6.583553 44 H 7.927260 5.987036 6.570660 4.656489 3.121264 45 H 4.424297 8.665507 12.604125 6.933567 7.927357 46 H 4.889410 7.439642 10.073827 3.960954 6.203872 47 H 6.763423 10.822324 14.447700 8.406663 9.668271 48 H 7.096960 9.889591 12.319888 6.203445 8.333763 6 7 8 9 10 6 N 0.000000 7 N 5.198914 0.000000 8 N 7.022577 2.251759 0.000000 9 N 7.588299 10.907376 12.993717 0.000000 10 C 3.203597 2.955888 4.401568 10.335887 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553616 12 C 3.571671 2.419928 3.593915 10.417845 1.543447 13 C 4.634497 3.282764 4.147008 11.753341 1.526401 14 C 2.980110 5.376521 6.881290 10.009055 2.538993 15 C 1.294806 4.923764 6.454155 8.844155 2.525775 16 C 5.503384 4.073997 4.243039 12.870078 2.558147 17 C 5.433191 3.603217 4.520623 12.107336 2.540244 18 C 1.375602 6.059648 7.810438 6.845168 4.387777 19 C 6.825215 4.961066 4.703910 14.153525 3.846275 20 C 6.768041 4.570378 4.956956 13.451829 3.829383 21 C 6.077084 2.197288 1.320604 12.465361 3.520355 22 C 2.309027 6.450725 7.899290 7.753629 4.738975 23 C 7.344326 5.143728 5.022611 14.391889 4.310509 24 C 2.447715 6.828969 8.740607 5.378871 5.501703 25 C 6.504348 1.320374 1.351967 12.056198 4.057657 26 C 3.733666 7.964339 9.783080 4.820105 6.772574 27 C 2.818810 6.726063 8.820906 4.821162 5.583823 28 C 4.864074 8.859512 10.766891 3.501709 7.874919 29 C 4.200172 7.760635 9.897492 3.502327 6.874981 30 C 5.054679 8.771984 10.823363 2.586346 7.923600 31 C 6.447316 9.923506 12.000299 1.159432 9.242804 32 H 3.318514 4.918137 5.905808 10.903842 2.133095 33 H 3.009267 2.714333 4.196647 9.447841 2.149970 34 H 3.970101 3.295145 3.911263 11.019802 2.194023 35 H 2.724920 5.315173 7.083213 9.201413 2.808500 36 H 4.012179 5.451100 6.766311 10.954645 2.749901 37 H 3.220538 6.383693 7.831299 10.052217 3.485320 38 H 3.785395 2.023711 4.124757 9.701113 1.926957 39 H 5.190211 3.553069 4.895191 11.388037 2.706832 40 H 7.567103 5.763450 5.184496 15.004686 4.704683 41 H 7.498281 5.178860 5.597481 13.841096 4.699171 42 H 6.380117 3.221573 2.148081 13.023924 3.914669 43 H 3.348277 7.279886 8.623247 7.724595 5.746878 44 H 7.235145 2.096529 2.143890 12.302831 4.891475 45 H 4.094126 8.310546 9.963987 5.620195 7.047809 46 H 2.436319 6.033266 8.186658 5.638310 4.822897 47 H 5.827643 9.779009 11.618090 3.482617 8.843536 48 H 4.826864 7.952482 10.154477 3.483842 7.215646 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515764 2.524591 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847315 2.481662 0.000000 16 C 3.167166 3.064836 1.389898 3.844048 4.482836 17 C 3.536631 3.650112 1.392175 3.571938 4.870410 18 C 3.659602 4.394539 5.859301 4.258457 2.213747 19 C 4.437276 4.369052 2.443102 4.855182 5.814926 20 C 4.710686 4.804971 2.431594 4.632976 6.124946 21 C 4.792898 2.523498 3.431470 5.994567 5.374464 22 C 3.902166 4.470807 6.135977 4.769224 2.429484 23 C 5.049413 5.067311 2.784126 5.159035 6.496031 24 C 4.918520 5.535105 6.990649 5.288245 3.573483 25 C 5.581915 3.463482 3.999215 6.491246 6.155767 26 C 6.147302 6.638940 8.275039 6.577948 4.716044 27 C 5.190248 5.836551 7.009395 5.292779 4.106865 28 C 7.333149 7.781362 9.375352 7.636064 5.959616 29 C 6.548327 7.106716 8.274708 6.556252 5.488581 30 C 7.509682 7.990249 9.379753 7.630770 6.286760 31 C 8.881303 9.318963 10.677024 8.928597 7.695300 32 H 1.090549 2.804210 2.630060 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166254 2.623094 34 H 2.715433 1.085561 2.893361 4.193996 3.011090 35 H 2.152355 4.157824 3.520301 1.086954 2.717765 36 H 2.163876 4.222334 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995519 1.088472 2.727537 38 H 3.217277 2.426272 2.679704 3.753728 3.735312 39 H 3.714893 3.897706 2.124625 3.555816 4.884035 40 H 5.154903 5.039776 3.415740 5.647362 6.464763 41 H 5.585540 5.718330 3.413964 5.322376 6.973638 42 H 4.943568 2.859406 3.756035 6.230382 5.513553 43 H 4.933837 5.327194 7.129318 5.814302 3.485492 44 H 6.436400 4.443111 4.781296 7.211871 7.010415 45 H 6.334659 6.777496 8.535793 6.905187 4.843902 46 H 4.534673 5.273698 6.173922 4.508240 3.698186 47 H 8.271241 8.664139 10.352614 8.618347 6.853759 48 H 7.007783 7.566695 8.529095 6.864928 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742691 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408041 4.183940 6.830058 4.136325 4.805889 22 C 6.629357 7.218011 1.368512 7.983007 8.491156 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884223 7.712986 1.466531 9.227947 9.081439 25 C 4.524538 4.140080 7.341899 5.119407 4.771198 26 C 9.088653 9.062320 2.503127 10.449564 10.429622 27 C 8.083592 7.493223 2.473752 9.371932 8.858373 28 C 10.279472 10.050055 3.768673 11.630490 11.427490 29 C 9.398907 8.655093 3.749946 10.668658 10.007274 30 C 10.423440 9.872588 4.258851 11.734924 11.240858 31 C 11.765848 11.086576 5.685746 13.061305 12.442736 32 H 2.761961 3.826874 4.305871 3.979012 4.792610 33 H 4.117498 4.453789 3.623411 5.440113 5.704458 34 H 2.948091 4.201566 4.643209 4.234830 5.203659 35 H 4.563088 3.784575 4.041435 5.579351 4.944285 36 H 3.389070 2.933416 5.317397 4.164096 3.785485 37 H 4.564711 4.566459 4.301995 5.517949 5.515583 38 H 3.951065 2.847704 4.891044 4.997436 4.156179 39 H 3.342784 1.079644 6.516417 3.859794 2.142972 40 H 2.146600 3.859020 8.635342 1.078871 3.402611 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695150 7.058874 4.013357 5.210062 43 H 7.541531 8.249668 2.209994 8.886755 9.511147 44 H 5.392494 4.653834 8.080504 5.858776 5.166830 45 H 9.207570 9.450942 2.733346 10.575035 10.795985 46 H 7.326647 6.542196 2.658614 8.566865 7.892348 47 H 11.205718 11.074153 4.641507 12.567280 12.451740 48 H 9.739365 8.740285 4.614599 10.950933 10.054599 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761888 8.799297 0.000000 24 C 7.886257 2.532456 9.735847 0.000000 25 C 2.086434 7.654712 5.205128 8.112656 0.000000 26 C 8.909299 3.020019 11.032710 1.398886 9.209014 27 C 8.119592 3.764359 9.686112 1.398584 8.008277 28 C 9.988959 4.399601 12.127847 2.417355 10.085510 29 C 9.289067 4.943649 10.911620 2.417915 8.997897 30 C 10.165427 5.203435 12.077600 2.792527 9.993140 31 C 11.419096 6.606939 13.342018 4.219440 11.104182 32 H 4.767976 4.222394 4.826348 5.677432 5.908832 33 H 3.239566 3.778682 6.088963 4.650584 3.879577 34 H 2.642878 4.400801 5.188589 5.927309 4.126345 35 H 6.314428 4.843168 5.707578 4.821357 6.492534 36 H 5.973642 5.788563 4.300934 6.341781 6.424278 37 H 6.864324 4.693498 5.911390 5.330654 7.509959 38 H 3.744680 5.588630 5.044687 5.591318 3.222821 39 H 4.670514 7.182333 3.363508 7.316375 4.219318 40 H 4.586924 8.499817 2.156207 9.956151 5.816185 41 H 5.637999 9.353353 2.136690 9.739549 5.280773 42 H 1.077129 6.817865 4.894073 8.228467 3.142867 43 H 7.506551 1.076265 9.766448 2.938547 8.438347 44 H 3.127194 8.502551 5.730905 8.723087 1.077017 45 H 9.006372 2.722205 11.278181 2.156294 9.524929 46 H 7.535310 4.024986 8.783380 2.139035 7.321039 47 H 10.824895 5.058449 13.115066 3.397051 10.979416 48 H 9.656278 5.881783 11.060905 3.397835 9.150891 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490507 8.366443 33 H 5.699338 4.992709 6.805578 6.223952 7.036264 34 H 6.921578 6.437947 8.156831 7.749696 8.526884 35 H 6.170780 4.572753 7.095819 5.753425 6.921180 36 H 7.649779 6.266596 8.689789 7.495022 8.626086 37 H 6.513933 5.464370 7.587820 6.704143 7.674519 38 H 6.889922 5.285920 7.752686 6.363117 7.526829 39 H 8.694268 6.918765 9.574097 7.988493 9.264277 40 H 11.120958 10.205852 12.350383 11.529918 12.542391 41 H 11.113013 9.383746 12.036154 10.452875 11.739905 42 H 9.186278 8.616910 10.345249 9.841781 10.648070 43 H 2.911305 4.307343 4.244288 5.305648 5.283324 44 H 9.822310 8.478645 10.597176 9.359948 10.388450 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353771 3.321067 0.000000 34 H 9.896277 2.563573 1.772995 0.000000 35 H 8.156645 3.051466 4.239081 4.683861 0.000000 36 H 9.894947 2.504067 4.717404 4.515158 1.770931 37 H 8.972076 2.479228 4.892863 4.822443 1.768374 38 H 8.698482 4.021748 2.540861 3.480895 3.450645 39 H 10.410067 4.273443 4.487586 4.651956 3.447241 40 H 13.895256 4.515568 6.118433 4.701900 6.463252 41 H 12.877276 5.761160 6.552453 6.205409 5.490132 42 H 11.947976 4.685825 3.632259 2.541238 6.706207 43 H 6.616601 5.156179 4.594625 5.160997 5.901264 44 H 11.411790 6.843175 4.766500 5.174297 7.101732 45 H 4.570690 6.835721 5.863947 6.895708 6.655751 46 H 4.585742 5.542424 4.546430 5.975038 3.686259 47 H 2.666960 8.938337 7.671299 8.973335 8.122361 48 H 2.667270 8.012598 6.738351 8.308550 5.951005 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931900 4.790586 0.000000 39 H 3.052673 4.603191 2.386701 0.000000 40 H 4.987687 6.187943 5.968677 4.938585 0.000000 41 H 4.433087 6.198553 4.711740 2.494347 4.285583 42 H 6.208419 6.989261 4.556681 5.338026 4.228544 43 H 6.830614 5.666811 6.563657 8.233917 9.337634 44 H 7.101275 8.264534 3.740179 4.576377 6.584156 45 H 7.984606 6.762875 7.384495 9.194505 11.159271 46 H 5.409904 4.812813 4.422509 5.913459 9.450805 47 H 9.684511 8.516951 8.763536 10.624108 13.250548 48 H 7.715688 7.083213 6.482930 7.969864 11.868051 41 42 43 44 45 41 H 0.000000 42 H 6.128277 0.000000 43 H 10.392203 7.464402 0.000000 44 H 5.476651 4.155445 9.289789 0.000000 45 H 11.552519 9.163660 2.249089 10.215580 0.000000 46 H 8.370968 8.092456 4.774351 7.763962 4.281442 47 H 13.082164 11.136254 4.693239 11.498790 2.449257 48 H 10.394264 10.294741 6.323542 9.403986 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898399 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258704303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860495364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2584. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2216 2024. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000452 -0.000003234 -0.000002031 2 9 0.000000293 -0.000003546 -0.000000862 3 9 0.000000231 -0.000000181 -0.000000684 4 8 -0.000000315 0.000001459 0.000000493 5 7 -0.000000683 -0.000001811 0.000003085 6 7 0.000000164 0.000000287 -0.000001259 7 7 -0.000001069 -0.000000476 0.000003686 8 7 -0.000001346 -0.000002650 0.000005035 9 7 -0.000000422 0.000005147 0.000000571 10 6 0.000000030 -0.000000479 0.000000058 11 6 0.000000514 -0.000000515 -0.000001647 12 6 -0.000000119 -0.000001804 0.000001480 13 6 0.000000079 -0.000000246 -0.000000310 14 6 0.000000725 0.000000953 -0.000003264 15 6 0.000000767 -0.000001116 -0.000002043 16 6 0.000000246 -0.000001901 -0.000000552 17 6 -0.000000158 0.000001374 0.000000020 18 6 0.000000185 -0.000000669 -0.000001343 19 6 0.000000258 -0.000001916 -0.000000774 20 6 0.000000064 0.000001415 -0.000000037 21 6 -0.000000469 -0.000003081 0.000003791 22 6 0.000000604 -0.000002601 -0.000001573 23 6 0.000000070 -0.000000213 -0.000000661 24 6 0.000000318 0.000000634 -0.000000847 25 6 -0.000000963 -0.000000277 0.000005573 26 6 0.000000316 -0.000000036 -0.000000962 27 6 -0.000000045 0.000002563 -0.000000750 28 6 -0.000000041 0.000001070 -0.000000360 29 6 -0.000000187 0.000003634 -0.000000027 30 6 -0.000000070 0.000003021 -0.000000331 31 6 -0.000000286 0.000004305 0.000000321 32 1 0.000000725 -0.000001921 -0.000002501 33 1 -0.000000350 -0.000001637 0.000001706 34 1 -0.000000028 -0.000003382 0.000000616 35 1 0.000000493 0.000002251 -0.000002684 36 1 0.000000731 0.000001320 -0.000003277 37 1 0.000001058 0.000000755 -0.000004589 38 1 -0.000000495 0.000001459 0.000001963 39 1 -0.000000191 0.000002614 0.000000461 40 1 0.000000458 -0.000003189 -0.000001112 41 1 -0.000000241 0.000002689 0.000000138 42 1 -0.000000556 -0.000004330 0.000003041 43 1 0.000000605 -0.000003377 -0.000001675 44 1 -0.000001504 0.000000373 0.000006274 45 1 0.000000378 -0.000001481 -0.000001332 46 1 -0.000000041 0.000003000 -0.000000423 47 1 0.000000144 0.000000604 -0.000000604 48 1 -0.000000325 0.000005142 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000001893 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 0.000000068 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -5.32D-11 DEPred=-1.83D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 1.40D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00150 0.00267 0.00319 0.00398 0.00616 Eigenvalues --- 0.00764 0.00948 0.01390 0.01406 0.01598 Eigenvalues --- 0.01758 0.01848 0.01922 0.02108 0.02118 Eigenvalues --- 0.02179 0.02186 0.02193 0.02223 0.02226 Eigenvalues --- 0.02231 0.02242 0.02255 0.02260 0.02285 Eigenvalues --- 0.02292 0.02315 0.02320 0.02332 0.02397 Eigenvalues --- 0.02494 0.02535 0.02558 0.03139 0.03968 Eigenvalues --- 0.04940 0.05118 0.05226 0.05482 0.05656 Eigenvalues --- 0.05716 0.05750 0.05952 0.06165 0.06447 Eigenvalues --- 0.07693 0.08030 0.08471 0.09260 0.12581 Eigenvalues --- 0.15366 0.15473 0.15688 0.15971 0.15996 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16011 Eigenvalues --- 0.16019 0.16049 0.16113 0.16735 0.16971 Eigenvalues --- 0.18048 0.19374 0.19852 0.22000 0.22047 Eigenvalues --- 0.22746 0.23001 0.23314 0.23920 0.24040 Eigenvalues --- 0.24399 0.24623 0.24725 0.24937 0.25007 Eigenvalues --- 0.25081 0.25356 0.25892 0.26090 0.27676 Eigenvalues --- 0.28019 0.29251 0.29512 0.30175 0.31432 Eigenvalues --- 0.32686 0.33252 0.33482 0.34530 0.34967 Eigenvalues --- 0.34975 0.35027 0.35131 0.35284 0.35808 Eigenvalues --- 0.35922 0.35936 0.35960 0.36027 0.36068 Eigenvalues --- 0.36146 0.36283 0.36361 0.36489 0.36553 Eigenvalues --- 0.37689 0.41379 0.42146 0.42618 0.42900 Eigenvalues --- 0.43492 0.45224 0.45965 0.46335 0.47109 Eigenvalues --- 0.47153 0.47389 0.47884 0.48139 0.48345 Eigenvalues --- 0.48628 0.49642 0.50024 0.51311 0.52688 Eigenvalues --- 0.53461 0.53829 0.55770 0.57361 0.61045 Eigenvalues --- 0.64474 0.65690 1.28331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.43093597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49710986D-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 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93009 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11374 -0.00000 0.00000 -0.00000 -0.00000 2.11374 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14193 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88475 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80784 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 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0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.700142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570498 2.601821 2 9 0 -3.556454 -0.945765 1.733655 3 9 0 -6.924674 -0.955653 -1.506390 4 8 0 -0.782367 0.315555 -1.214380 5 7 0 -2.183194 1.986166 0.810106 6 7 0 1.563178 -1.044156 0.236812 7 7 0 -1.974629 2.727570 -0.298776 8 7 0 -3.796987 3.457326 0.804350 9 7 0 8.658710 0.774854 -1.744833 10 6 0 -1.502786 -0.184659 -0.115628 11 6 0 -0.864155 -1.546700 0.272596 12 6 0 -1.375820 0.813210 1.054997 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773669 -2.474242 -0.935803 15 6 0 0.491474 -1.365343 0.888588 16 6 0 -3.929329 -0.768459 0.445785 17 6 0 -3.407584 -0.220028 -1.795905 18 6 0 2.655856 -0.935369 1.065365 19 6 0 -5.260856 -0.963158 0.138690 20 6 0 -4.734911 -0.405251 -2.157412 21 6 0 -3.278572 2.424586 1.443638 22 6 0 2.396176 -1.184054 2.385799 23 6 0 -5.638402 -0.773932 -1.178607 24 6 0 3.952386 -0.572936 0.483675 25 6 0 -2.967419 3.596910 -0.254021 26 6 0 5.120582 -0.540735 1.252548 27 6 0 4.028795 -0.250307 -0.875042 28 6 0 6.331267 -0.193751 0.685554 29 6 0 5.234920 0.097354 -1.453367 30 6 0 6.394923 0.127955 -0.674331 31 6 0 7.643814 0.485030 -1.264970 32 1 0 -1.519383 -1.987159 1.024905 33 1 0 -0.332472 1.112528 1.137386 34 1 0 -1.699288 0.378646 1.995723 35 1 0 -0.097701 -2.051120 -1.674386 36 1 0 -1.754206 -2.608765 -1.389387 37 1 0 -0.395091 -3.448615 -0.632409 38 1 0 -1.020622 1.253170 -1.304464 39 1 0 -2.679144 0.062834 -2.540884 40 1 0 -5.972218 -1.247831 0.898221 41 1 0 -5.068744 -0.268227 -3.174902 42 1 0 -3.646982 1.972231 2.349097 43 1 0 3.070679 -1.162163 3.224198 44 1 0 -3.088524 4.355632 -1.008766 45 1 0 5.089010 -0.794033 2.302688 46 1 0 3.126120 -0.275720 -1.466817 47 1 0 7.228937 -0.172615 1.286119 48 1 0 5.285626 0.346040 -2.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431144 0.000000 3 F 8.721173 4.673638 0.000000 4 O 4.522097 4.239976 6.279265 0.000000 5 N 4.942329 3.366750 6.041696 2.975198 0.000000 6 N 2.557714 5.334871 8.665461 3.075118 4.852506 7 N 5.854569 4.486239 6.287083 2.842118 1.350110 8 N 7.009097 4.506514 5.881865 4.799367 2.183728 9 N 9.329630 12.816811 15.680988 9.467116 11.204547 10 C 3.788353 2.866476 5.650268 1.405870 2.456099 11 C 2.830361 3.121585 6.343817 2.384487 3.809189 12 C 3.544989 2.882661 6.362340 2.397898 1.444871 13 C 4.969663 2.361766 4.123880 2.411195 2.823167 14 C 3.953965 4.148029 6.361332 2.803685 4.993016 15 C 1.743805 4.156430 7.804039 2.978349 4.288662 16 C 5.208515 1.352435 3.580241 3.719489 3.281718 17 C 6.196502 3.606473 3.604842 2.741676 3.627357 18 C 2.533882 6.248161 9.919722 4.310850 5.658351 19 C 6.518448 2.334353 2.339793 4.850027 4.315243 20 C 7.350027 4.101380 2.349859 4.126920 4.586534 21 C 5.786232 3.394200 5.781240 4.212375 1.339189 22 C 1.710787 5.992986 10.103442 5.031227 5.788241 23 C 7.460358 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621295 11.064234 5.107905 6.655893 25 C 6.973528 4.993367 6.160692 4.057590 2.083715 26 C 4.694501 8.699797 12.364145 6.454748 7.741197 27 C 4.962212 8.051395 10.994298 4.856195 6.813981 28 C 6.065377 9.971513 13.457529 7.380578 8.789971 29 C 6.276755 9.409223 12.205219 6.025983 7.982440 30 C 6.749416 10.294716 13.389481 7.200024 8.901718 31 C 8.172472 11.682676 14.641540 8.428037 10.155266 32 H 2.789563 2.395097 6.057114 3.295463 4.034117 33 H 3.240567 3.871197 7.397570 2.523563 2.072565 34 H 3.183479 2.296043 6.430382 3.339085 2.055231 35 H 4.384614 4.979913 6.916345 2.506297 5.178964 36 H 4.821525 3.970776 5.429568 3.086542 5.112259 37 H 3.909519 4.675119 7.043732 3.828530 5.900425 38 H 5.132726 4.527243 6.306941 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328356 3.895421 40 H 6.936098 2.573928 2.602825 5.817371 4.982289 41 H 8.297623 5.180735 2.588622 4.749471 5.411929 42 H 5.647352 2.983566 5.846414 4.863020 2.123997 43 H 2.443170 6.796134 11.060207 6.060576 6.583540 44 H 7.927234 5.987040 6.570649 4.656486 3.121263 45 H 4.424296 8.665499 12.604119 6.933543 7.927311 46 H 4.889412 7.439677 10.073845 3.961011 6.203977 47 H 6.763423 10.822324 14.447697 8.406652 9.668254 48 H 7.096962 9.889624 12.319906 6.203492 8.333865 6 7 8 9 10 6 N 0.000000 7 N 5.198927 0.000000 8 N 7.022592 2.251759 0.000000 9 N 7.588300 10.907432 12.993782 0.000000 10 C 3.203604 2.955886 4.401565 10.335907 0.000000 11 C 2.479067 4.452977 5.824477 10.007227 1.553616 12 C 3.571686 2.419928 3.593915 10.417884 1.543446 13 C 4.634502 3.282759 4.147001 11.753356 1.526401 14 C 2.980105 5.376519 6.881285 10.009042 2.538994 15 C 1.294806 4.923762 6.454156 8.844156 2.525774 16 C 5.503390 4.073996 4.243034 12.870095 2.558147 17 C 5.433194 3.603206 4.520608 12.107347 2.540244 18 C 1.375602 6.059653 7.810447 6.845168 4.387780 19 C 6.825220 4.961062 4.703902 14.153539 3.846275 20 C 6.768044 4.570366 4.956938 13.451838 3.829383 21 C 6.077099 2.197288 1.320604 12.465419 3.520353 22 C 2.309027 6.450712 7.899281 7.753630 4.738969 23 C 7.344330 5.143720 5.022596 14.391900 4.310509 24 C 2.447715 6.828988 8.740631 5.378872 5.501711 25 C 6.504361 1.320374 1.351967 12.056260 4.057656 26 C 3.733668 7.964323 9.783067 4.820106 6.772569 27 C 2.818809 6.726138 8.820984 4.821162 5.583852 28 C 4.864076 8.859510 10.766893 3.501709 7.874919 29 C 4.200172 7.760716 9.897578 3.502327 6.875010 30 C 5.054680 8.772026 10.823411 2.586346 7.923615 31 C 6.447317 9.923555 12.000356 1.159432 9.242821 32 H 3.318513 4.918135 5.905805 10.903841 2.133096 33 H 3.009287 2.714332 4.196647 9.447887 2.149970 34 H 3.970116 3.295145 3.911263 11.019840 2.194022 35 H 2.724917 5.315171 7.083207 9.201404 2.808499 36 H 4.012176 5.451100 6.766306 10.954635 2.749902 37 H 3.220526 6.383691 7.831296 10.052188 3.485320 38 H 3.785401 2.023708 4.124755 9.701143 1.926958 39 H 5.190213 3.553056 4.895175 11.388047 2.706832 40 H 7.567108 5.763448 5.184491 15.004701 4.704684 41 H 7.498283 5.178847 5.597460 13.841103 4.699170 42 H 6.380134 3.221573 2.148080 13.023979 3.914668 43 H 3.348277 7.279870 8.623234 7.724596 5.746871 44 H 7.235157 2.096529 2.143890 12.302897 4.891473 45 H 4.094130 8.310493 9.963936 5.620194 7.047791 46 H 2.436316 6.033383 8.186772 5.638311 4.822942 47 H 5.827646 9.778987 11.618070 3.482617 8.843530 48 H 4.826862 7.952598 10.154598 3.483842 7.215686 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167166 3.064836 1.389899 3.844044 4.482839 17 C 3.536635 3.650108 1.392174 3.571941 4.870411 18 C 3.659602 4.394547 5.859304 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855179 5.814929 20 C 4.710690 4.804967 2.431594 4.632979 6.124948 21 C 4.792896 2.523497 3.431465 5.994564 5.374466 22 C 3.902165 4.470799 6.135974 4.769229 2.429484 23 C 5.049416 5.067309 2.784126 5.159035 6.496033 24 C 4.918520 5.535123 6.990655 5.288240 3.573483 25 C 5.581914 3.463481 3.999211 6.491245 6.155766 26 C 6.147304 6.638933 8.275035 6.577957 4.716045 27 C 5.190247 5.836607 7.009416 5.292753 4.106864 28 C 7.333151 7.781365 9.375352 7.636069 5.959617 29 C 6.548327 7.106773 8.274730 6.556228 5.488581 30 C 7.509684 7.990281 9.379765 7.630760 6.286761 31 C 8.881304 9.318999 10.677038 8.928586 7.695301 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443722 4.166256 2.623096 34 H 2.715432 1.085561 2.893359 4.193995 3.011094 35 H 2.152355 4.157825 3.520296 1.086954 2.717767 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727537 38 H 3.217277 2.426271 2.679706 3.753732 3.735308 39 H 3.714897 3.897702 2.124624 3.555823 4.884034 40 H 5.154904 5.039776 3.415740 5.647357 6.464767 41 H 5.585545 5.718326 3.413964 5.322381 6.973639 42 H 4.943568 2.859406 3.756031 6.230380 5.513557 43 H 4.933836 5.327183 7.129314 5.814307 3.485491 44 H 6.436399 4.443110 4.781292 7.211870 7.010413 45 H 6.334663 6.777462 8.535780 6.905211 4.843905 46 H 4.534671 5.273782 6.173956 4.508196 3.698185 47 H 8.271243 8.664127 10.352608 8.618360 6.853760 48 H 7.007782 7.566772 8.529127 6.864892 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183929 6.830067 4.136320 4.805877 22 C 6.629357 7.218007 1.368512 7.983009 8.491154 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712989 1.466531 9.227954 9.081442 25 C 4.524538 4.140069 7.341904 5.119404 4.771186 26 C 9.088653 9.062314 2.503128 10.449564 10.429617 27 C 8.083613 7.493240 2.473752 9.371949 8.858387 28 C 10.279475 10.050052 3.768673 11.630493 11.427488 29 C 9.398929 8.655111 3.749947 10.668676 10.007288 30 C 10.423454 9.872597 4.258852 11.734936 11.240864 31 C 11.765863 11.086586 5.685747 13.061317 12.442744 32 H 2.761965 3.826882 4.305870 3.979017 4.792619 33 H 4.117499 4.453786 3.623420 5.440113 5.704455 34 H 2.948091 4.201563 4.643219 4.234830 5.203656 35 H 4.563082 3.784573 4.041437 5.579344 4.944281 36 H 3.389063 2.933425 5.317396 4.164089 3.785491 37 H 4.564710 4.566466 4.301990 5.517949 5.515590 38 H 3.951067 2.847704 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402611 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695142 7.058886 4.013353 5.210051 43 H 7.541531 8.249663 2.209994 8.886757 9.511144 44 H 5.392493 4.653822 8.080508 5.858772 5.166816 45 H 9.207561 9.450929 2.733347 10.575029 10.795975 46 H 7.326677 6.542224 2.658614 8.566890 7.892370 47 H 11.205716 11.074145 4.641508 12.567278 12.451734 48 H 9.739395 8.740311 4.614599 10.950958 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790634 0.000000 23 C 4.761878 8.799297 0.000000 24 C 7.886280 2.532457 9.735852 0.000000 25 C 2.086434 7.654699 5.205119 8.112676 0.000000 26 C 8.909289 3.020018 11.032708 1.398887 9.208997 27 C 8.119664 3.764361 9.686126 1.398584 8.008356 28 C 9.988963 4.399600 12.127848 2.417356 10.085508 29 C 9.289144 4.943650 10.911635 2.417915 8.997983 30 C 10.165471 5.203436 12.077608 2.792527 9.993186 31 C 11.419148 6.606940 13.342028 4.219441 11.104237 32 H 4.767974 4.222394 4.826356 5.677431 5.908831 33 H 3.239566 3.778670 6.088961 4.650606 3.879576 34 H 2.642878 4.400797 5.188587 5.927328 4.126346 35 H 6.314424 4.843174 5.707572 4.821356 6.492531 36 H 5.973637 5.788566 4.300933 6.341778 6.424278 37 H 6.864322 4.693505 5.911394 5.330641 7.509958 38 H 3.744678 5.588615 5.044688 5.591325 3.222820 39 H 4.670503 7.182326 3.363508 7.316376 4.219305 40 H 4.586922 8.499821 2.156207 9.956159 5.816184 41 H 5.637985 9.353351 2.136689 9.739550 5.280757 42 H 1.077129 6.817862 4.894064 8.228492 3.142867 43 H 7.506540 1.076265 9.766448 2.938548 8.438330 44 H 3.127194 8.502537 5.730895 8.723106 1.077017 45 H 9.006326 2.722202 11.278174 2.156295 9.524873 46 H 7.535415 4.024990 8.783401 2.139035 7.321158 47 H 10.824879 5.058447 13.115063 3.397051 10.979391 48 H 9.656385 5.881786 11.060926 3.397835 9.151016 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116268 8.060036 7.490504 8.366442 33 H 5.699328 4.992778 6.805581 6.224021 7.036302 34 H 6.921575 6.437997 8.156837 7.749748 8.526915 35 H 6.170793 4.572729 7.095828 5.753403 6.921174 36 H 7.649789 6.266575 8.689795 7.495002 8.626079 37 H 6.513945 5.464322 7.587823 6.704095 7.674497 38 H 6.889905 5.285968 7.752678 6.363167 7.526851 39 H 8.694260 6.918781 9.574092 7.988510 9.264284 40 H 11.120959 10.205870 12.350387 11.529937 12.542403 41 H 11.113008 9.383757 12.036151 10.452887 11.739910 42 H 9.186272 8.616978 10.345255 9.841854 10.648114 43 H 2.911302 4.307346 4.244287 5.305651 5.283325 44 H 9.822290 8.478726 10.597172 9.360039 10.388497 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382758 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353814 3.321064 0.000000 34 H 9.896312 2.563570 1.772995 0.000000 35 H 8.156637 3.051466 4.239086 4.683861 0.000000 36 H 9.894939 2.504065 4.717407 4.515154 1.770931 37 H 8.972050 2.479229 4.892864 4.822442 1.768374 38 H 8.698508 4.021748 2.540859 3.480893 3.450646 39 H 10.410075 4.273450 4.487582 4.651953 3.447241 40 H 13.895270 4.515572 6.118433 4.701901 6.463244 41 H 12.877281 5.761170 6.552449 6.205405 5.490130 42 H 11.948026 4.685823 3.632260 2.541240 6.706204 43 H 6.616603 5.156178 4.594610 5.160991 5.901271 44 H 11.411848 6.843174 4.766499 5.174297 7.101729 45 H 4.570689 6.835725 5.863905 6.895680 6.655777 46 H 4.585742 5.542419 4.546533 5.975111 3.686212 47 H 2.666960 8.938339 7.671285 8.973328 8.122376 48 H 2.667271 8.012593 6.738443 8.308618 5.950969 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931908 4.790588 0.000000 39 H 3.052687 4.603200 2.386698 0.000000 40 H 4.987677 6.187942 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711739 2.494348 4.285583 42 H 6.208413 6.989260 4.556679 5.338017 4.228542 43 H 6.830617 5.666819 6.563639 8.233909 9.337638 44 H 7.101275 8.264533 3.740178 4.576362 6.584155 45 H 7.984627 6.762911 7.384456 9.194489 11.159266 46 H 5.409868 4.812736 4.422594 5.913488 9.450829 47 H 9.684524 8.516967 8.763515 10.624098 13.250548 48 H 7.715657 7.083146 6.483005 7.969892 11.868076 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392200 7.464396 0.000000 44 H 5.476632 4.155445 9.289770 0.000000 45 H 11.552508 9.163620 2.249080 10.215520 0.000000 46 H 8.370987 8.092552 4.774356 7.764086 4.281443 47 H 13.082156 11.136242 4.693236 11.498761 2.449256 48 H 10.394282 10.294840 6.323546 9.404119 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898410 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256015192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857806123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2430 670. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000626 -0.000003526 -0.000002044 2 9 0.000000351 -0.000003504 -0.000000959 3 9 0.000000157 -0.000000195 -0.000000696 4 8 -0.000000104 0.000001247 0.000000461 5 7 -0.000000513 -0.000002035 0.000002947 6 7 0.000000340 0.000000040 -0.000001397 7 7 -0.000000882 0.000000015 0.000004375 8 7 -0.000000844 -0.000001848 0.000005114 9 7 -0.000000367 0.000005318 0.000000551 10 6 0.000000045 -0.000000338 -0.000000050 11 6 0.000000526 -0.000000623 -0.000001817 12 6 -0.000000227 -0.000001669 0.000001473 13 6 -0.000000008 -0.000000383 -0.000000138 14 6 0.000000672 0.000000977 -0.000003185 15 6 0.000000455 -0.000000805 -0.000001863 16 6 0.000000239 -0.000001971 -0.000000595 17 6 -0.000000156 0.000001327 -0.000000040 18 6 0.000000328 -0.000000626 -0.000001212 19 6 0.000000355 -0.000001878 -0.000000772 20 6 0.000000039 0.000001412 -0.000000082 21 6 -0.000000624 -0.000003240 0.000003616 22 6 0.000000587 -0.000002387 -0.000001707 23 6 0.000000120 -0.000000213 -0.000000564 24 6 0.000000200 0.000000581 -0.000000897 25 6 -0.000001697 -0.000000847 0.000005062 26 6 0.000000308 -0.000000058 -0.000000964 27 6 0.000000031 0.000002557 -0.000000675 28 6 0.000000089 0.000001087 -0.000000508 29 6 -0.000000211 0.000003711 -0.000000042 30 6 -0.000000126 0.000003089 -0.000000198 31 6 -0.000000407 0.000004004 0.000000365 32 1 0.000000634 -0.000001904 -0.000002510 33 1 -0.000000336 -0.000001654 0.000001744 34 1 -0.000000048 -0.000003342 0.000000706 35 1 0.000000531 0.000002281 -0.000002725 36 1 0.000000731 0.000001333 -0.000003284 37 1 0.000001056 0.000000763 -0.000004583 38 1 -0.000000576 0.000001410 0.000001980 39 1 -0.000000221 0.000002613 0.000000456 40 1 0.000000448 -0.000003179 -0.000001123 41 1 -0.000000214 0.000002688 0.000000113 42 1 -0.000000564 -0.000004451 0.000003133 43 1 0.000000597 -0.000003393 -0.000001686 44 1 -0.000001484 0.000000341 0.000006341 45 1 0.000000377 -0.000001518 -0.000001294 46 1 0.000000005 0.000003048 -0.000000439 47 1 0.000000098 0.000000574 -0.000000610 48 1 -0.000000337 0.000005170 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001893 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 0.000000066 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= 4.27D-11 DEPred=-1.70D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.16D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00130 0.00263 0.00363 0.00397 0.00614 Eigenvalues --- 0.00769 0.00962 0.01394 0.01405 0.01596 Eigenvalues --- 0.01758 0.01849 0.01924 0.02109 0.02118 Eigenvalues --- 0.02179 0.02185 0.02191 0.02223 0.02226 Eigenvalues --- 0.02230 0.02245 0.02255 0.02260 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02404 Eigenvalues --- 0.02495 0.02536 0.02566 0.03156 0.03972 Eigenvalues --- 0.04938 0.05121 0.05191 0.05493 0.05665 Eigenvalues --- 0.05743 0.05779 0.05945 0.06174 0.06441 Eigenvalues --- 0.07709 0.08058 0.08489 0.09232 0.12706 Eigenvalues --- 0.15216 0.15427 0.15628 0.15972 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16019 0.16048 0.16089 0.16866 0.16968 Eigenvalues --- 0.17902 0.19305 0.19848 0.22003 0.22040 Eigenvalues --- 0.22757 0.22938 0.23309 0.23900 0.24111 Eigenvalues --- 0.24378 0.24550 0.24675 0.24982 0.25019 Eigenvalues --- 0.25076 0.25415 0.25936 0.26209 0.27653 Eigenvalues --- 0.28067 0.29279 0.29561 0.30188 0.31408 Eigenvalues --- 0.32726 0.33428 0.33618 0.34722 0.34969 Eigenvalues --- 0.34976 0.35033 0.35136 0.35299 0.35818 Eigenvalues --- 0.35926 0.35941 0.35966 0.36027 0.36068 Eigenvalues --- 0.36148 0.36279 0.36368 0.36490 0.36560 Eigenvalues --- 0.37852 0.41479 0.42147 0.42888 0.42914 Eigenvalues --- 0.43504 0.45161 0.45954 0.46042 0.47112 Eigenvalues --- 0.47152 0.47403 0.47905 0.48167 0.48356 Eigenvalues --- 0.48641 0.49608 0.50034 0.52053 0.52534 Eigenvalues --- 0.53455 0.53894 0.55799 0.57427 0.60971 Eigenvalues --- 0.64562 0.65513 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.06006249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47775 0.52225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -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 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.635904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570513 2.601822 2 9 0 -3.556453 -0.945751 1.733660 3 9 0 -6.924677 -0.955653 -1.506381 4 8 0 -0.782367 0.315541 -1.214387 5 7 0 -2.183184 1.986169 0.810093 6 7 0 1.563175 -1.044158 0.236815 7 7 0 -1.974619 2.727566 -0.298793 8 7 0 -3.796967 3.457339 0.804337 9 7 0 8.658699 0.774885 -1.744826 10 6 0 -1.502785 -0.184665 -0.115631 11 6 0 -0.864157 -1.546704 0.272600 12 6 0 -1.375814 0.813210 1.054989 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773673 -2.474253 -0.935795 15 6 0 0.491472 -1.365348 0.888591 16 6 0 -3.929329 -0.768453 0.445789 17 6 0 -3.407586 -0.220041 -1.795905 18 6 0 2.655854 -0.935375 1.065367 19 6 0 -5.260857 -0.963151 0.138697 20 6 0 -4.734913 -0.405263 -2.157409 21 6 0 -3.278557 2.424598 1.443627 22 6 0 2.396176 -1.184067 2.385801 23 6 0 -5.638405 -0.773933 -1.178601 24 6 0 3.952383 -0.572936 0.483677 25 6 0 -2.967405 3.596912 -0.254040 26 6 0 5.120585 -0.540769 1.252542 27 6 0 4.028783 -0.250268 -0.875030 28 6 0 6.331268 -0.193777 0.685549 29 6 0 5.234907 0.097401 -1.453355 30 6 0 6.394916 0.127969 -0.674326 31 6 0 7.643805 0.485053 -1.264964 32 1 0 -1.519387 -1.987159 1.024911 33 1 0 -0.332466 1.112525 1.137376 34 1 0 -1.699284 0.378653 1.995717 35 1 0 -0.097706 -2.051135 -1.674381 36 1 0 -1.754211 -2.608777 -1.389377 37 1 0 -0.395096 -3.448625 -0.632397 38 1 0 -1.020621 1.253156 -1.304477 39 1 0 -2.679145 0.062814 -2.540887 40 1 0 -5.972219 -1.247816 0.898232 41 1 0 -5.068748 -0.268246 -3.174901 42 1 0 -3.646966 1.972251 2.349090 43 1 0 3.070680 -1.162177 3.224198 44 1 0 -3.088507 4.355631 -1.008788 45 1 0 5.089019 -0.794101 2.302674 46 1 0 3.126104 -0.275656 -1.466799 47 1 0 7.228943 -0.172668 1.286108 48 1 0 5.285607 0.346119 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522104 4.239976 6.279265 0.000000 5 N 4.942341 3.366749 6.041699 2.975198 0.000000 6 N 2.557715 5.334869 8.665460 3.075115 4.852498 7 N 5.854582 4.486238 6.287086 2.842119 1.350110 8 N 7.009108 4.506517 5.881878 4.799371 2.183729 9 N 9.329630 12.816802 15.680983 9.467105 11.204519 10 C 3.788360 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545000 2.882660 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953960 4.148033 6.361333 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978350 4.288661 16 C 5.208518 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604842 2.741676 3.627361 18 C 2.533882 6.248159 9.919722 4.310851 5.658346 19 C 6.518449 2.334353 2.339793 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586538 21 C 5.786243 3.394201 5.781249 4.212378 1.339189 22 C 1.710787 5.992985 10.103442 5.031233 5.788245 23 C 7.460360 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621291 11.064233 5.107903 6.655881 25 C 6.973541 4.993367 6.160699 4.057592 2.083716 26 C 4.694502 8.699798 12.364147 6.454754 7.741203 27 C 4.962212 8.051384 10.994293 4.856178 6.813944 28 C 6.065377 9.971511 13.457530 7.380580 8.789970 29 C 6.276754 9.409211 12.205213 6.025967 7.982400 30 C 6.749416 10.294708 13.389477 7.200016 8.901697 31 C 8.172472 11.682668 14.641536 8.428028 10.155241 32 H 2.789561 2.395098 6.057112 3.295463 4.034118 33 H 3.240579 3.871195 7.397571 2.523565 2.072566 34 H 3.183491 2.296040 6.430381 3.339085 2.055231 35 H 4.384612 4.979915 6.916346 2.506294 5.178963 36 H 4.821520 3.970780 5.429570 3.086541 5.112261 37 H 3.909509 4.675124 7.043734 3.828529 5.900425 38 H 5.132737 4.527242 6.306940 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895425 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749472 5.411934 42 H 5.647362 2.983569 5.846424 4.863022 2.123997 43 H 2.443171 6.796134 11.060208 6.060582 6.583546 44 H 7.927247 5.987040 6.570657 4.656488 3.121264 45 H 4.424296 8.665505 12.604123 6.933556 7.927335 46 H 4.889411 7.439660 10.073836 3.960981 6.203920 47 H 6.763423 10.822326 14.447700 8.406658 9.668263 48 H 7.096961 9.889608 12.319897 6.203467 8.333810 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022584 2.251759 0.000000 9 N 7.588299 10.907402 12.993745 0.000000 10 C 3.203600 2.955886 4.401569 10.335897 0.000000 11 C 2.479067 4.452977 5.824480 10.007226 1.553615 12 C 3.571678 2.419928 3.593915 10.417864 1.543447 13 C 4.634500 3.282762 4.147009 11.753349 1.526401 14 C 2.980108 5.376520 6.881290 10.009050 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073996 4.243041 12.870087 2.558147 17 C 5.433192 3.603211 4.520620 12.107341 2.540244 18 C 1.375602 6.059650 7.810441 6.845168 4.387779 19 C 6.825218 4.961064 4.703911 14.153532 3.846275 20 C 6.768043 4.570371 4.956952 13.451833 3.829383 21 C 6.077091 2.197288 1.320604 12.465387 3.520356 22 C 2.309027 6.450718 7.899284 7.753630 4.738972 23 C 7.344329 5.143723 5.022609 14.391894 4.310510 24 C 2.447715 6.828977 8.740616 5.378872 5.501707 25 C 6.504354 1.320374 1.351967 12.056225 4.057658 26 C 3.733667 7.964332 9.783072 4.820105 6.772572 27 C 2.818809 6.726097 8.820941 4.821162 5.583837 28 C 4.864075 8.859511 10.766890 3.501709 7.874920 29 C 4.200172 7.760673 9.897530 3.502327 6.874995 30 C 5.054679 8.772003 10.823383 2.586346 7.923607 31 C 6.447316 9.923529 12.000323 1.159432 9.242813 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009276 2.714334 4.196646 9.447864 2.149971 34 H 3.970109 3.295145 3.911262 11.019822 2.194022 35 H 2.724922 5.315170 7.083210 9.201412 2.808498 36 H 4.012179 5.451102 6.766314 10.954643 2.749902 37 H 3.220530 6.383691 7.831301 10.052201 3.485320 38 H 3.785397 2.023709 4.124757 9.701128 1.926958 39 H 5.190212 3.553062 4.895187 11.388041 2.706832 40 H 7.567107 5.763449 5.184498 15.004694 4.704684 41 H 7.498282 5.178853 5.597476 13.841099 4.699171 42 H 6.380125 3.221573 2.148081 13.023948 3.914671 43 H 3.348277 7.279877 8.623238 7.724595 5.746875 44 H 7.235150 2.096529 2.143890 12.302860 4.891475 45 H 4.094128 8.310521 9.963961 5.620195 7.047801 46 H 2.436317 6.033320 8.186710 5.638310 4.822919 47 H 5.827644 9.778999 11.618079 3.482617 8.843534 48 H 4.826863 7.952536 10.154532 3.483842 7.215666 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536633 3.650110 1.392174 3.571940 4.870411 18 C 3.659602 4.394543 5.859303 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632978 6.124948 21 C 4.792898 2.523497 3.431471 5.994567 5.374465 22 C 3.902165 4.470803 6.135976 4.769227 2.429484 23 C 5.049415 5.067309 2.784126 5.159036 6.496033 24 C 4.918520 5.535114 6.990653 5.288243 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638938 8.275037 6.577953 4.716045 27 C 5.190248 5.836577 7.009405 5.292768 4.106865 28 C 7.333150 7.781364 9.375353 7.636067 5.959616 29 C 6.548327 7.106744 8.274719 6.556242 5.488581 30 C 7.509683 7.990265 9.379759 7.630766 6.286760 31 C 8.881304 9.318980 10.677031 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715432 1.085561 2.893358 4.193995 3.011092 35 H 2.152355 4.157823 3.520296 1.086954 2.717768 36 H 2.163876 4.222334 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727536 38 H 3.217277 2.426272 2.679705 3.753730 3.735310 39 H 3.714895 3.897703 2.124624 3.555820 4.884034 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718327 3.413964 5.322380 6.973639 42 H 4.943570 2.859406 3.756037 6.230384 5.513556 43 H 4.933836 5.327188 7.129316 5.814305 3.485492 44 H 6.436401 4.443111 4.781296 7.211872 7.010414 45 H 6.334661 6.777481 8.535787 6.905198 4.843903 46 H 4.534673 5.273738 6.173938 4.508221 3.698186 47 H 8.271242 8.664134 10.352612 8.618353 6.853760 48 H 7.007783 7.566732 8.529111 6.864912 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742691 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408044 4.183938 6.830061 4.136327 4.805887 22 C 6.629358 7.218009 1.368512 7.983009 8.491155 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884228 7.712987 1.466531 9.227951 9.081441 25 C 4.524541 4.140077 7.341900 5.119408 4.771195 26 C 9.088654 9.062317 2.503127 10.449565 10.429620 27 C 8.083603 7.493231 2.473752 9.371941 8.858380 28 C 10.279474 10.050054 3.768673 11.630493 11.427489 29 C 9.398918 8.655102 3.749947 10.668667 10.007281 30 C 10.423447 9.872593 4.258851 11.734931 11.240861 31 C 11.765856 11.086581 5.685746 13.061311 12.442740 32 H 2.761964 3.826879 4.305871 3.979016 4.792616 33 H 4.117499 4.453789 3.623415 5.440113 5.704457 34 H 2.948089 4.201563 4.643215 4.234828 5.203655 35 H 4.563083 3.784570 4.041440 5.579345 4.944279 36 H 3.389066 2.933423 5.317397 4.164093 3.785490 37 H 4.564713 4.566464 4.301991 5.517953 5.515589 38 H 3.951066 2.847703 4.891043 4.997437 4.156178 39 H 3.342784 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348693 4.695150 7.058879 4.013361 5.210061 43 H 7.541532 8.249666 2.209994 8.886757 9.511146 44 H 5.392496 4.653831 8.080505 5.858777 5.166826 45 H 9.207567 9.450936 2.733346 10.575033 10.795980 46 H 7.326662 6.542209 2.658614 8.566877 7.892359 47 H 11.205718 11.074150 4.641507 12.567280 12.451737 48 H 9.739380 8.740297 4.614599 10.950946 10.054609 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761887 8.799298 0.000000 24 C 7.886267 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205126 8.112664 0.000000 26 C 8.909293 3.020019 11.032709 1.398886 9.209005 27 C 8.119624 3.764360 9.686119 1.398585 8.008312 28 C 9.988959 4.399600 12.127848 2.417356 10.085508 29 C 9.289102 4.943649 10.911627 2.417915 8.997936 30 C 10.165446 5.203435 12.077604 2.792527 9.993160 31 C 11.419119 6.606940 13.342023 4.219441 11.104206 32 H 4.767977 4.222393 4.826353 5.677431 5.908833 33 H 3.239565 3.778674 6.088962 4.650595 3.879577 34 H 2.642877 4.400800 5.188586 5.927320 4.126346 35 H 6.314426 4.843174 5.707572 4.821360 6.492532 36 H 5.973643 5.788564 4.300935 6.341782 6.424282 37 H 6.864326 4.693500 5.911395 5.330645 7.509960 38 H 3.744680 5.588623 5.044687 5.591322 3.222821 39 H 4.670511 7.182329 3.363508 7.316375 4.219314 40 H 4.586927 8.499821 2.156208 9.956156 5.816187 41 H 5.637996 9.353353 2.136689 9.739550 5.280768 42 H 1.077129 6.817863 4.894074 8.228478 3.142867 43 H 7.506543 1.076265 9.766449 2.938547 8.438337 44 H 3.127194 8.502542 5.730902 8.723094 1.077017 45 H 9.006348 2.722203 11.278178 2.156294 9.524901 46 H 7.535359 4.024988 8.783390 2.139035 7.321093 47 H 10.824886 5.058448 13.115065 3.397051 10.979403 48 H 9.656327 5.881784 11.060916 3.397835 9.150948 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490505 8.366442 33 H 5.699334 4.992742 6.805580 6.223986 7.036283 34 H 6.921579 6.437972 8.156837 7.749723 8.526901 35 H 6.170790 4.572745 7.095827 5.753419 6.921181 36 H 7.649785 6.266589 8.689793 7.495015 8.626085 37 H 6.513936 5.464345 7.587819 6.704118 7.674506 38 H 6.889915 5.285943 7.752683 6.363141 7.526840 39 H 8.694263 6.918772 9.574095 7.988501 9.264280 40 H 11.120960 10.205861 12.350386 11.529928 12.542398 41 H 11.113011 9.383752 12.036153 10.452881 11.739908 42 H 9.186275 8.616941 10.345250 9.841815 10.648090 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822298 8.478681 10.597172 9.359989 10.388470 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353792 3.321064 0.000000 34 H 9.896296 2.563570 1.772995 0.000000 35 H 8.156645 3.051466 4.239084 4.683860 0.000000 36 H 9.894946 2.504064 4.717407 4.515154 1.770931 37 H 8.972061 2.479230 4.892862 4.822441 1.768374 38 H 8.698495 4.021748 2.540862 3.480894 3.450643 39 H 10.410070 4.273447 4.487585 4.651953 3.447237 40 H 13.895263 4.515572 6.118433 4.701898 6.463246 41 H 12.877278 5.761167 6.552452 6.205405 5.490128 42 H 11.947998 4.685826 3.632258 2.541239 6.706206 43 H 6.616601 5.156178 4.594616 5.160996 5.901271 44 H 11.411815 6.843175 4.766500 5.174297 7.101729 45 H 4.570690 6.835722 5.863927 6.895697 6.655767 46 H 4.585742 5.542422 4.546479 5.975074 3.686241 47 H 2.666960 8.938337 7.671293 8.973335 8.122372 48 H 2.667270 8.012596 6.738396 8.308584 5.950991 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931907 4.790586 0.000000 39 H 3.052684 4.603196 2.386698 0.000000 40 H 4.987681 6.187946 5.968678 4.938585 0.000000 41 H 4.433095 6.198560 4.711739 2.494348 4.285583 42 H 6.208420 6.989265 4.556681 5.338025 4.228549 43 H 6.830615 5.666814 6.563648 8.233912 9.337637 44 H 7.101280 8.264535 3.740179 4.576372 6.584158 45 H 7.984616 6.762889 7.384477 9.194497 11.159270 46 H 5.409891 4.812775 4.422549 5.913472 9.450817 47 H 9.684518 8.516955 8.763527 10.624103 13.250550 48 H 7.715677 7.083179 6.482965 7.969877 11.868064 41 42 43 44 45 41 H 0.000000 42 H 6.128276 0.000000 43 H 10.392202 7.464397 0.000000 44 H 5.476645 4.155445 9.289777 0.000000 45 H 11.552514 9.163640 2.249084 10.215550 0.000000 46 H 8.370977 8.092501 4.774353 7.764019 4.281442 47 H 13.082161 11.136247 4.693237 11.498775 2.449257 48 H 10.394272 10.294787 6.323544 9.404046 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9255741293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857532354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000622 -0.000003339 -0.000002026 2 9 0.000000370 -0.000003534 -0.000000905 3 9 0.000000200 -0.000000193 -0.000000682 4 8 -0.000000245 0.000001372 0.000000590 5 7 -0.000000676 -0.000001824 0.000003058 6 7 0.000000202 0.000000113 -0.000001374 7 7 -0.000000831 -0.000000217 0.000003992 8 7 -0.000001096 -0.000002331 0.000005188 9 7 -0.000000324 0.000005238 0.000000544 10 6 0.000000044 -0.000000348 -0.000000017 11 6 0.000000521 -0.000000653 -0.000001817 12 6 -0.000000215 -0.000001828 0.000001350 13 6 0.000000050 -0.000000314 -0.000000149 14 6 0.000000693 0.000001003 -0.000003207 15 6 0.000000552 -0.000001000 -0.000001914 16 6 0.000000235 -0.000001909 -0.000000659 17 6 -0.000000129 0.000001354 0.000000025 18 6 0.000000306 -0.000000584 -0.000001331 19 6 0.000000320 -0.000001905 -0.000000806 20 6 -0.000000009 0.000001422 -0.000000077 21 6 -0.000000711 -0.000003087 0.000003676 22 6 0.000000542 -0.000002505 -0.000001602 23 6 0.000000093 -0.000000232 -0.000000537 24 6 0.000000219 0.000000630 -0.000000919 25 6 -0.000001296 -0.000000651 0.000005276 26 6 0.000000341 -0.000000029 -0.000000929 27 6 0.000000030 0.000002532 -0.000000633 28 6 0.000000105 0.000001177 -0.000000719 29 6 -0.000000007 0.000003677 0.000000007 30 6 -0.000000008 0.000003053 -0.000000230 31 6 -0.000000675 0.000004077 0.000000467 32 1 0.000000685 -0.000001900 -0.000002512 33 1 -0.000000336 -0.000001651 0.000001699 34 1 -0.000000010 -0.000003309 0.000000735 35 1 0.000000513 0.000002258 -0.000002681 36 1 0.000000727 0.000001326 -0.000003299 37 1 0.000001052 0.000000749 -0.000004571 38 1 -0.000000514 0.000001458 0.000001949 39 1 -0.000000222 0.000002615 0.000000429 40 1 0.000000445 -0.000003186 -0.000001145 41 1 -0.000000188 0.000002698 0.000000123 42 1 -0.000000512 -0.000004407 0.000003063 43 1 0.000000601 -0.000003411 -0.000001659 44 1 -0.000001504 0.000000368 0.000006314 45 1 0.000000366 -0.000001482 -0.000001291 46 1 -0.000000049 0.000002997 -0.000000452 47 1 0.000000069 0.000000605 -0.000000602 48 1 -0.000000346 0.000005109 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000046 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= 3.46D-11 DEPred=-1.64D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 6.38D-05 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00153 0.00218 0.00334 0.00399 0.00608 Eigenvalues --- 0.00767 0.00961 0.01391 0.01410 0.01595 Eigenvalues --- 0.01754 0.01850 0.01923 0.02108 0.02119 Eigenvalues --- 0.02179 0.02186 0.02197 0.02223 0.02226 Eigenvalues --- 0.02231 0.02245 0.02255 0.02261 0.02285 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02395 Eigenvalues --- 0.02498 0.02536 0.02560 0.03169 0.03998 Eigenvalues --- 0.04941 0.05177 0.05256 0.05495 0.05664 Eigenvalues --- 0.05747 0.05790 0.05952 0.06200 0.06566 Eigenvalues --- 0.07729 0.08123 0.08535 0.09259 0.12627 Eigenvalues --- 0.15297 0.15405 0.15596 0.15975 0.15996 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16018 0.16050 0.16065 0.16759 0.16998 Eigenvalues --- 0.17920 0.19398 0.19846 0.22007 0.22038 Eigenvalues --- 0.22739 0.23089 0.23305 0.23931 0.24135 Eigenvalues --- 0.24365 0.24564 0.24690 0.24974 0.25019 Eigenvalues --- 0.25067 0.25366 0.25891 0.26314 0.27761 Eigenvalues --- 0.28130 0.29213 0.29620 0.30174 0.31564 Eigenvalues --- 0.32824 0.33479 0.33725 0.34642 0.34969 Eigenvalues --- 0.34979 0.35028 0.35142 0.35316 0.35818 Eigenvalues --- 0.35928 0.35943 0.35963 0.36025 0.36070 Eigenvalues --- 0.36150 0.36274 0.36369 0.36491 0.36572 Eigenvalues --- 0.37609 0.41570 0.42190 0.42899 0.43056 Eigenvalues --- 0.43506 0.45018 0.45938 0.46005 0.47094 Eigenvalues --- 0.47149 0.47413 0.47926 0.48167 0.48352 Eigenvalues --- 0.48638 0.49667 0.50059 0.51304 0.52526 Eigenvalues --- 0.53446 0.53772 0.55701 0.57414 0.61133 Eigenvalues --- 0.64479 0.65419 1.28414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.04640908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45566 0.54434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 -0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 -0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 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D96 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 -0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000013 0.000004 NO Predicted change in Energy=-1.108396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570505 2.601821 2 9 0 -3.556455 -0.945762 1.733656 3 9 0 -6.924675 -0.955657 -1.506388 4 8 0 -0.782367 0.315550 -1.214382 5 7 0 -2.183192 1.986169 0.810101 6 7 0 1.563177 -1.044157 0.236813 7 7 0 -1.974624 2.727571 -0.298781 8 7 0 -3.796977 3.457336 0.804346 9 7 0 8.658706 0.774866 -1.744831 10 6 0 -1.502786 -0.184661 -0.115629 11 6 0 -0.864156 -1.546701 0.272599 12 6 0 -1.375820 0.813211 1.054995 13 6 0 -2.968341 -0.395538 -0.486549 14 6 0 -0.773671 -2.474246 -0.935799 15 6 0 0.491474 -1.365343 0.888590 16 6 0 -3.929329 -0.768458 0.445786 17 6 0 -3.407585 -0.220034 -1.795905 18 6 0 2.655856 -0.935371 1.065365 19 6 0 -5.260857 -0.963158 0.138691 20 6 0 -4.734911 -0.405257 -2.157412 21 6 0 -3.278567 2.424593 1.443634 22 6 0 2.396176 -1.184058 2.385800 23 6 0 -5.638403 -0.773935 -1.178606 24 6 0 3.952386 -0.572936 0.483675 25 6 0 -2.967413 3.596913 -0.254028 26 6 0 5.120584 -0.540751 1.252545 27 6 0 4.028791 -0.250291 -0.875038 28 6 0 6.331268 -0.193763 0.685551 29 6 0 5.234916 0.097373 -1.453363 30 6 0 6.394921 0.127959 -0.674330 31 6 0 7.643811 0.485037 -1.264968 32 1 0 -1.519384 -1.987158 1.024909 33 1 0 -0.332472 1.112527 1.137386 34 1 0 -1.699291 0.378649 1.995721 35 1 0 -0.097706 -2.051124 -1.674385 36 1 0 -1.754209 -2.608771 -1.389379 37 1 0 -0.395091 -3.448617 -0.632404 38 1 0 -1.020622 1.253165 -1.304469 39 1 0 -2.679144 0.062827 -2.540885 40 1 0 -5.972218 -1.247829 0.898224 41 1 0 -5.068745 -0.268236 -3.174903 42 1 0 -3.646978 1.972242 2.349094 43 1 0 3.070681 -1.162167 3.224197 44 1 0 -3.088515 4.355635 -1.008774 45 1 0 5.089015 -0.794062 2.302681 46 1 0 3.126114 -0.275693 -1.466810 47 1 0 7.228940 -0.172639 1.286114 48 1 0 5.285619 0.346072 -2.503496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522100 4.239976 6.279266 0.000000 5 N 4.942336 3.366752 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665461 3.075117 4.852505 7 N 5.854576 4.486242 6.287089 2.842120 1.350110 8 N 7.009105 4.506522 5.881879 4.799371 2.183729 9 N 9.329629 12.816809 15.680986 9.467112 11.204538 10 C 3.788357 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121585 6.343817 2.384486 3.809190 12 C 3.544996 2.882661 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823170 14 C 3.953963 4.148029 6.361331 2.803684 4.993016 15 C 1.743805 4.156430 7.804039 2.978349 4.288662 16 C 5.208518 1.352435 3.580241 3.719489 3.281721 17 C 6.196504 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248162 9.919723 4.310850 5.658351 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350029 4.101380 2.349859 4.126921 4.586537 21 C 5.786240 3.394205 5.781248 4.212377 1.339189 22 C 1.710787 5.992987 10.103443 5.031229 5.788245 23 C 7.460360 3.584035 1.339761 4.976881 4.848878 24 C 3.972098 7.621295 11.064234 5.107905 6.655891 25 C 6.973535 4.993371 6.160700 4.057591 2.083716 26 C 4.694501 8.699799 12.364146 6.454751 7.741202 27 C 4.962212 8.051393 10.994297 4.856189 6.813969 28 C 6.065377 9.971514 13.457530 7.380580 8.789974 29 C 6.276754 9.409220 12.205217 6.025978 7.982426 30 C 6.749416 10.294715 13.389480 7.200021 8.901713 31 C 8.172471 11.682674 14.641539 8.428034 10.155259 32 H 2.789562 2.395096 6.057114 3.295463 4.034118 33 H 3.240572 3.871196 7.397571 2.523567 2.072565 34 H 3.183489 2.296040 6.430379 3.339085 2.055231 35 H 4.384614 4.979911 6.916341 2.506294 5.178962 36 H 4.821521 3.970774 5.429567 3.086544 5.112261 37 H 3.909513 4.675120 7.043733 3.828529 5.900425 38 H 5.132731 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328357 3.895423 40 H 6.936100 2.573928 2.602825 5.817371 4.982292 41 H 8.297625 5.180735 2.588621 4.749472 5.411933 42 H 5.647361 2.983572 5.846421 4.863022 2.123997 43 H 2.443171 6.796136 11.060209 6.060578 6.583544 44 H 7.927241 5.987044 6.570659 4.656488 3.121264 45 H 4.424295 8.665503 12.604121 6.933549 7.927324 46 H 4.889413 7.439672 10.073841 3.961000 6.203956 47 H 6.763422 10.822327 14.447699 8.406655 9.668260 48 H 7.096962 9.889620 12.319903 6.203484 8.333845 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022591 2.251759 0.000000 9 N 7.588299 10.907420 12.993767 0.000000 10 C 3.203604 2.955888 4.401569 10.335904 0.000000 11 C 2.479067 4.452978 5.824481 10.007227 1.553615 12 C 3.571686 2.419928 3.593915 10.417879 1.543447 13 C 4.634502 3.282764 4.147010 11.753354 1.526402 14 C 2.980106 5.376521 6.881290 10.009046 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503390 4.074000 4.243044 12.870092 2.558147 17 C 5.433194 3.603212 4.520618 12.107345 2.540244 18 C 1.375602 6.059652 7.810446 6.845168 4.387780 19 C 6.825220 4.961067 4.703914 14.153537 3.846275 20 C 6.768044 4.570373 4.956951 13.451836 3.829383 21 C 6.077098 2.197287 1.320604 12.465407 3.520356 22 C 2.309027 6.450714 7.899284 7.753629 4.738971 23 C 7.344330 5.143726 5.022610 14.391898 4.310510 24 C 2.447715 6.828985 8.740627 5.378871 5.501711 25 C 6.504360 1.320374 1.351967 12.056246 4.057658 26 C 3.733668 7.964327 9.783071 4.820105 6.772572 27 C 2.818810 6.726123 8.820968 4.821162 5.583848 28 C 4.864076 8.859512 10.766893 3.501709 7.874921 29 C 4.200173 7.760700 9.897560 3.502326 6.875005 30 C 5.054680 8.772018 10.823401 2.586346 7.923613 31 C 6.447316 9.923545 12.000343 1.159432 9.242819 32 H 3.318513 4.918137 5.905810 10.903841 2.133096 33 H 3.009286 2.714333 4.196646 9.447882 2.149971 34 H 3.970117 3.295145 3.911263 11.019837 2.194021 35 H 2.724921 5.315170 7.083209 9.201410 2.808497 36 H 4.012177 5.451104 6.766313 10.954640 2.749903 37 H 3.220525 6.383692 7.831301 10.052191 3.485320 38 H 3.785400 2.023710 4.124757 9.701138 1.926957 39 H 5.190213 3.553061 4.895183 11.388044 2.706832 40 H 7.567108 5.763453 5.184503 15.004698 4.704684 41 H 7.498283 5.178853 5.597473 13.841101 4.699171 42 H 6.380134 3.221573 2.148081 13.023970 3.914671 43 H 3.348277 7.279872 8.623237 7.724595 5.746873 44 H 7.235155 2.096529 2.143890 12.302881 4.891475 45 H 4.094129 8.310505 9.963947 5.620195 7.047796 46 H 2.436317 6.033359 8.186749 5.638310 4.822935 47 H 5.827645 9.778993 11.618075 3.482617 8.843532 48 H 4.826863 7.952574 10.154572 3.483841 7.215680 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167166 3.064836 1.389899 3.844043 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394549 5.859304 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855178 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792899 2.523497 3.431470 5.994567 5.374467 22 C 3.902165 4.470803 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784126 5.159034 6.496033 24 C 4.918521 5.535123 6.990655 5.288241 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147304 6.638938 8.275037 6.577955 4.716045 27 C 5.190248 5.836599 7.009413 5.292760 4.106865 28 C 7.333151 7.781368 9.375354 7.636068 5.959616 29 C 6.548328 7.106765 8.274727 6.556234 5.488581 30 C 7.509684 7.990278 9.379764 7.630763 6.286761 31 C 8.881304 9.318995 10.677036 8.928589 7.695300 32 H 1.090549 2.804207 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623095 34 H 2.715432 1.085561 2.893357 4.193994 3.011096 35 H 2.152355 4.157824 3.520293 1.086954 2.717769 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727535 38 H 3.217277 2.426272 2.679705 3.753730 3.735308 39 H 3.714896 3.897702 2.124624 3.555822 4.884034 40 H 5.154904 5.039776 3.415740 5.647356 6.464767 41 H 5.585545 5.718326 3.413964 5.322380 6.973640 42 H 4.943570 2.859406 3.756036 6.230383 5.513559 43 H 4.933836 5.327187 7.129315 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211872 7.010413 45 H 6.334662 6.777473 8.535784 6.905205 4.843903 46 H 4.534673 5.273768 6.173950 4.508207 3.698186 47 H 8.271243 8.664133 10.352611 8.618357 6.853760 48 H 7.007783 7.566759 8.529122 6.864901 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408045 4.183935 6.830067 4.136328 4.805884 22 C 6.629359 7.218008 1.368512 7.983010 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712989 1.466531 9.227954 9.081442 25 C 4.524543 4.140075 7.341904 5.119410 4.771193 26 C 9.088654 9.062316 2.503127 10.449565 10.429619 27 C 8.083610 7.493237 2.473752 9.371947 8.858384 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398926 8.655108 3.749947 10.668674 10.007286 30 C 10.423452 9.872596 4.258852 11.734935 11.240864 31 C 11.765861 11.086585 5.685746 13.061316 12.442742 32 H 2.761964 3.826881 4.305871 3.979017 4.792618 33 H 4.117499 4.453789 3.623421 5.440113 5.704457 34 H 2.948088 4.201561 4.643223 4.234826 5.203653 35 H 4.563079 3.784568 4.041440 5.579340 4.944276 36 H 3.389061 2.933425 5.317397 4.164088 3.785490 37 H 4.564711 4.566465 4.301988 5.517950 5.515590 38 H 3.951067 2.847703 4.891042 4.997438 4.156178 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348693 4.695147 7.058887 4.013360 5.210057 43 H 7.541532 8.249665 2.209994 8.886758 9.511146 44 H 5.392499 4.653830 8.080507 5.858780 5.166825 45 H 9.207564 9.450932 2.733346 10.575031 10.795977 46 H 7.326672 6.542219 2.658615 8.566886 7.892366 47 H 11.205718 11.074148 4.641507 12.567280 12.451736 48 H 9.739390 8.740307 4.614599 10.950954 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761886 8.799299 0.000000 24 C 7.886278 2.532456 9.735852 0.000000 25 C 2.086434 7.654702 5.205127 8.112673 0.000000 26 C 8.909294 3.020018 11.032709 1.398887 9.209002 27 C 8.119650 3.764361 9.686124 1.398585 8.008339 28 C 9.988964 4.399600 12.127849 2.417356 10.085510 29 C 9.289129 4.943650 10.911633 2.417915 8.997965 30 C 10.165464 5.203435 12.077607 2.792527 9.993177 31 C 11.419138 6.606939 13.342026 4.219440 11.104226 32 H 4.767977 4.222394 4.826355 5.677431 5.908833 33 H 3.239565 3.778672 6.088962 4.650606 3.879577 34 H 2.642877 4.400803 5.188584 5.927331 4.126345 35 H 6.314425 4.843176 5.707568 4.821360 6.492530 36 H 5.973641 5.788565 4.300932 6.341780 6.424282 37 H 6.864326 4.693501 5.911394 5.330640 7.509960 38 H 3.744680 5.588618 5.044688 5.591325 3.222821 39 H 4.670507 7.182327 3.363508 7.316376 4.219310 40 H 4.586929 8.499822 2.156208 9.956159 5.816190 41 H 5.637992 9.353352 2.136689 9.739550 5.280765 42 H 1.077129 6.817866 4.894071 8.228490 3.142867 43 H 7.506544 1.076265 9.766450 2.938547 8.438333 44 H 3.127194 8.502539 5.730904 8.723101 1.077017 45 H 9.006338 2.722202 11.278176 2.156294 9.524886 46 H 7.535395 4.024989 8.783398 2.139035 7.321133 47 H 10.824884 5.058447 13.115065 3.397051 10.979397 48 H 9.656364 5.881785 11.060923 3.397835 9.150989 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490505 8.366442 33 H 5.699334 4.992769 6.805585 6.224012 7.036299 34 H 6.921582 6.437992 8.156843 7.749743 8.526915 35 H 6.170794 4.572738 7.095830 5.753412 6.921179 36 H 7.649787 6.266583 8.689795 7.495010 8.626083 37 H 6.513938 5.464329 7.587818 6.704102 7.674497 38 H 6.889910 5.285959 7.752682 6.363158 7.526848 39 H 8.694261 6.918778 9.574094 7.988507 9.264283 40 H 11.120961 10.205867 12.350387 11.529934 12.542402 41 H 11.113010 9.383755 12.036152 10.452885 11.739909 42 H 9.186278 8.616967 10.345257 9.841842 10.648108 43 H 2.911301 4.307345 4.244286 5.305650 5.283324 44 H 9.822294 8.478708 10.597173 9.360019 10.388486 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353809 3.321063 0.000000 34 H 9.896310 2.563568 1.772995 0.000000 35 H 8.156643 3.051466 4.239087 4.683860 0.000000 36 H 9.894943 2.504064 4.717408 4.515152 1.770931 37 H 8.972052 2.479231 4.892863 4.822442 1.768374 38 H 8.698504 4.021748 2.540863 3.480894 3.450643 39 H 10.410073 4.273449 4.487585 4.651951 3.447236 40 H 13.895268 4.515572 6.118433 4.701897 6.463241 41 H 12.877280 5.761169 6.552451 6.205403 5.490125 42 H 11.948018 4.685826 3.632258 2.541239 6.706205 43 H 6.616601 5.156178 4.594613 5.160998 5.901273 44 H 11.411834 6.843176 4.766500 5.174297 7.101728 45 H 4.570689 6.835723 5.863916 6.895692 6.655774 46 H 4.585742 5.542421 4.546516 5.975100 3.686226 47 H 2.666960 8.938338 7.671292 8.973337 8.122377 48 H 2.667270 8.012595 6.738429 8.308609 5.950981 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790586 0.000000 39 H 3.052689 4.603199 2.386698 0.000000 40 H 4.987675 6.187943 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711739 2.494348 4.285583 42 H 6.208417 6.989264 4.556681 5.338021 4.228549 43 H 6.830616 5.666815 6.563643 8.233910 9.337640 44 H 7.101281 8.264535 3.740179 4.576369 6.584163 45 H 7.984622 6.762898 7.384466 9.194492 11.159269 46 H 5.409880 4.812750 4.422577 5.913482 9.450825 47 H 9.684522 8.516959 8.763522 10.624100 13.250550 48 H 7.715668 7.083158 6.482991 7.969886 11.868072 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392201 7.464400 0.000000 44 H 5.476642 4.155445 9.289772 0.000000 45 H 11.552511 9.163633 2.249081 10.215532 0.000000 46 H 8.370983 8.092535 4.774355 7.764059 4.281443 47 H 13.082158 11.136249 4.693235 11.498767 2.449256 48 H 10.394278 10.294822 6.323544 9.404090 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251752845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853543945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000622 -0.000003175 -0.000002021 2 9 0.000000361 -0.000003537 -0.000000877 3 9 0.000000201 -0.000000191 -0.000000678 4 8 -0.000000283 0.000001422 0.000000624 5 7 -0.000000555 -0.000001740 0.000003010 6 7 0.000000316 0.000000283 -0.000001403 7 7 -0.000001126 -0.000000529 0.000003720 8 7 -0.000001346 -0.000002608 0.000004911 9 7 -0.000000395 0.000005196 0.000000580 10 6 0.000000049 -0.000000338 -0.000000005 11 6 0.000000509 -0.000000662 -0.000001879 12 6 -0.000000223 -0.000001850 0.000001349 13 6 0.000000070 -0.000000287 -0.000000194 14 6 0.000000696 0.000001009 -0.000003228 15 6 0.000000490 -0.000001208 -0.000001822 16 6 0.000000250 -0.000001887 -0.000000631 17 6 -0.000000123 0.000001353 0.000000044 18 6 0.000000361 -0.000000567 -0.000001262 19 6 0.000000276 -0.000001906 -0.000000817 20 6 -0.000000010 0.000001416 -0.000000072 21 6 -0.000000657 -0.000002961 0.000003823 22 6 0.000000556 -0.000002609 -0.000001693 23 6 0.000000098 -0.000000229 -0.000000553 24 6 0.000000186 0.000000631 -0.000000910 25 6 -0.000000885 -0.000000314 0.000005641 26 6 0.000000209 -0.000000064 -0.000000958 27 6 -0.000000035 0.000002504 -0.000000487 28 6 0.000000067 0.000001100 -0.000000511 29 6 -0.000000204 0.000003692 -0.000000116 30 6 -0.000000091 0.000003005 -0.000000160 31 6 -0.000000255 0.000004250 0.000000263 32 1 0.000000692 -0.000001910 -0.000002484 33 1 -0.000000327 -0.000001655 0.000001684 34 1 0.000000006 -0.000003314 0.000000749 35 1 0.000000509 0.000002258 -0.000002665 36 1 0.000000719 0.000001325 -0.000003304 37 1 0.000001056 0.000000738 -0.000004559 38 1 -0.000000499 0.000001469 0.000001937 39 1 -0.000000221 0.000002600 0.000000421 40 1 0.000000439 -0.000003180 -0.000001145 41 1 -0.000000179 0.000002690 0.000000130 42 1 -0.000000518 -0.000004415 0.000003107 43 1 0.000000566 -0.000003429 -0.000001697 44 1 -0.000001524 0.000000360 0.000006299 45 1 0.000000389 -0.000001508 -0.000001328 46 1 -0.000000048 0.000003032 -0.000000456 47 1 0.000000128 0.000000581 -0.000000610 48 1 -0.000000320 0.000005159 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000001892 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 0.000000039 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 26 DE= -3.18D-11 DEPred=-1.11D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 3.67D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00121 0.00259 0.00352 0.00375 0.00622 Eigenvalues --- 0.00758 0.00960 0.01391 0.01405 0.01596 Eigenvalues --- 0.01739 0.01850 0.01921 0.02108 0.02119 Eigenvalues --- 0.02179 0.02184 0.02188 0.02224 0.02228 Eigenvalues --- 0.02230 0.02245 0.02255 0.02263 0.02284 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02398 Eigenvalues --- 0.02498 0.02536 0.02570 0.03127 0.03946 Eigenvalues --- 0.04943 0.05175 0.05205 0.05434 0.05663 Eigenvalues --- 0.05712 0.05748 0.05955 0.06204 0.06357 Eigenvalues --- 0.07699 0.07988 0.08541 0.09235 0.12512 Eigenvalues --- 0.15032 0.15385 0.15575 0.15974 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16018 0.16042 0.16060 0.16736 0.16958 Eigenvalues --- 0.17808 0.19225 0.19644 0.22019 0.22053 Eigenvalues --- 0.22736 0.22889 0.23313 0.23916 0.24082 Eigenvalues --- 0.24307 0.24521 0.24697 0.24976 0.25023 Eigenvalues --- 0.25074 0.25277 0.25863 0.26347 0.27636 Eigenvalues --- 0.28100 0.29193 0.29558 0.30203 0.31411 Eigenvalues --- 0.32796 0.33440 0.33693 0.34635 0.34969 Eigenvalues --- 0.34972 0.35028 0.35134 0.35312 0.35810 Eigenvalues --- 0.35928 0.35941 0.35967 0.36021 0.36064 Eigenvalues --- 0.36147 0.36265 0.36371 0.36491 0.36560 Eigenvalues --- 0.37585 0.41489 0.42175 0.42901 0.42986 Eigenvalues --- 0.43513 0.44818 0.45817 0.45967 0.47043 Eigenvalues --- 0.47147 0.47404 0.47958 0.48174 0.48329 Eigenvalues --- 0.48635 0.49633 0.50054 0.50951 0.52414 Eigenvalues --- 0.53450 0.53752 0.55722 0.57397 0.60908 Eigenvalues --- 0.64458 0.65352 1.28373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.00813076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75010 0.24990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 -0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 -0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 -0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 -0.00000 0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 -0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R41 2.64294 0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 -0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 -0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 -0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 0.00000 1.93839 A16 1.94778 0.00000 -0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 -0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 -0.00000 0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 -0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 -0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 -0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 -0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 -0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 -0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 0.00000 1.99991 A46 2.07474 -0.00000 -0.00000 0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 -0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 -0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 0.00000 -0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 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D116 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 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=-5.824022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570503 2.601822 2 9 0 -3.556455 -0.945758 1.733658 3 9 0 -6.924676 -0.955656 -1.506386 4 8 0 -0.782368 0.315548 -1.214383 5 7 0 -2.183190 1.986168 0.810099 6 7 0 1.563177 -1.044156 0.236813 7 7 0 -1.974624 2.727569 -0.298785 8 7 0 -3.796979 3.457333 0.804342 9 7 0 8.658705 0.774869 -1.744829 10 6 0 -1.502786 -0.184662 -0.115629 11 6 0 -0.864156 -1.546701 0.272599 12 6 0 -1.375818 0.813211 1.054993 13 6 0 -2.968341 -0.395538 -0.486549 14 6 0 -0.773671 -2.474247 -0.935798 15 6 0 0.491473 -1.365344 0.888590 16 6 0 -3.929329 -0.768456 0.445788 17 6 0 -3.407585 -0.220036 -1.795905 18 6 0 2.655856 -0.935372 1.065366 19 6 0 -5.260857 -0.963155 0.138693 20 6 0 -4.734912 -0.405258 -2.157411 21 6 0 -3.278566 2.424592 1.443631 22 6 0 2.396177 -1.184060 2.385800 23 6 0 -5.638404 -0.773934 -1.178604 24 6 0 3.952386 -0.572936 0.483676 25 6 0 -2.967411 3.596913 -0.254030 26 6 0 5.120585 -0.540756 1.252544 27 6 0 4.028790 -0.250285 -0.875036 28 6 0 6.331269 -0.193767 0.685551 29 6 0 5.234914 0.097380 -1.453361 30 6 0 6.394920 0.127961 -0.674329 31 6 0 7.643810 0.485040 -1.264967 32 1 0 -1.519384 -1.987158 1.024909 33 1 0 -0.332470 1.112528 1.137382 34 1 0 -1.699288 0.378650 1.995720 35 1 0 -0.097707 -2.051126 -1.674385 36 1 0 -1.754209 -2.608773 -1.389378 37 1 0 -0.395090 -3.448618 -0.632403 38 1 0 -1.020621 1.253164 -1.304470 39 1 0 -2.679145 0.062824 -2.540885 40 1 0 -5.972219 -1.247825 0.898227 41 1 0 -5.068746 -0.268239 -3.174902 42 1 0 -3.646978 1.972241 2.349091 43 1 0 3.070681 -1.162170 3.224197 44 1 0 -3.088514 4.355634 -1.008776 45 1 0 5.089016 -0.794072 2.302680 46 1 0 3.126112 -0.275683 -1.466807 47 1 0 7.228941 -0.172647 1.286113 48 1 0 5.285617 0.346084 -2.503493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522100 4.239976 6.279265 0.000000 5 N 4.942335 3.366750 6.041698 2.975198 0.000000 6 N 2.557715 5.334872 8.665461 3.075117 4.852503 7 N 5.854575 4.486239 6.287086 2.842119 1.350110 8 N 7.009103 4.506516 5.881872 4.799369 2.183729 9 N 9.329629 12.816808 15.680986 9.467112 11.204535 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.544995 2.882661 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823169 14 C 3.953963 4.148031 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208517 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248162 9.919723 4.310851 5.658350 19 C 6.518449 2.334353 2.339794 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786238 3.394200 5.781245 4.212376 1.339189 22 C 1.710787 5.992988 10.103443 5.031231 5.788246 23 C 7.460360 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621295 11.064234 5.107905 6.655889 25 C 6.973534 4.993369 6.160699 4.057592 2.083716 26 C 4.694501 8.699800 12.364147 6.454753 7.741204 27 C 4.962212 8.051391 10.994296 4.856188 6.813964 28 C 6.065377 9.971514 13.457530 7.380581 8.789974 29 C 6.276754 9.409219 12.205217 6.025976 7.982421 30 C 6.749416 10.294714 13.389480 7.200022 8.901710 31 C 8.172471 11.682674 14.641539 8.428034 10.155256 32 H 2.789562 2.395098 6.057114 3.295463 4.034117 33 H 3.240573 3.871197 7.397571 2.523566 2.072565 34 H 3.183486 2.296041 6.430381 3.339085 2.055231 35 H 4.384616 4.979913 6.916341 2.506293 5.178961 36 H 4.821521 3.970777 5.429568 3.086544 5.112261 37 H 3.909513 4.675124 7.043734 3.828528 5.900425 38 H 5.132731 4.527243 6.306941 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895423 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588621 4.749471 5.411932 42 H 5.647359 2.983566 5.846416 4.863021 2.123997 43 H 2.443171 6.796137 11.060209 6.060580 6.583546 44 H 7.927240 5.987042 6.570658 4.656488 3.121263 45 H 4.424296 8.665504 12.604121 6.933552 7.927328 46 H 4.889412 7.439670 10.073841 3.960996 6.203948 47 H 6.763422 10.822327 14.447700 8.406657 9.668262 48 H 7.096961 9.889618 12.319902 6.203481 8.333838 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588299 10.907419 12.993766 0.000000 10 C 3.203603 2.955886 4.401567 10.335903 0.000000 11 C 2.479067 4.452977 5.824479 10.007227 1.553616 12 C 3.571683 2.419928 3.593915 10.417876 1.543447 13 C 4.634502 3.282762 4.147005 11.753354 1.526402 14 C 2.980107 5.376520 6.881287 10.009046 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525775 16 C 5.503390 4.073997 4.243038 12.870092 2.558148 17 C 5.433193 3.603210 4.520614 12.107345 2.540244 18 C 1.375602 6.059652 7.810446 6.845168 4.387780 19 C 6.825220 4.961064 4.703907 14.153537 3.846275 20 C 6.768044 4.570370 4.956945 13.451837 3.829383 21 C 6.077096 2.197288 1.320604 12.465405 3.520354 22 C 2.309027 6.450716 7.899286 7.753629 4.738972 23 C 7.344330 5.143723 5.022603 14.391898 4.310510 24 C 2.447715 6.828984 8.740626 5.378871 5.501710 25 C 6.504358 1.320374 1.351967 12.056244 4.057658 26 C 3.733668 7.964330 9.783074 4.820105 6.772572 27 C 2.818810 6.726118 8.820963 4.821162 5.583846 28 C 4.864075 8.859514 10.766896 3.501709 7.874921 29 C 4.200173 7.760695 9.897555 3.502326 6.875003 30 C 5.054680 8.772016 10.823400 2.586346 7.923613 31 C 6.447316 9.923544 12.000342 1.159432 9.242818 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009284 2.714333 4.196647 9.447878 2.149971 34 H 3.970114 3.295145 3.911263 11.019833 2.194021 35 H 2.724922 5.315168 7.083206 9.201411 2.808496 36 H 4.012178 5.451104 6.766311 10.954641 2.749903 37 H 3.220525 6.383691 7.831299 10.052191 3.485320 38 H 3.785399 2.023709 4.124756 9.701137 1.926958 39 H 5.190212 3.553060 4.895180 11.388045 2.706831 40 H 7.567108 5.763450 5.184495 15.004698 4.704684 41 H 7.498283 5.178851 5.597469 13.841102 4.699171 42 H 6.380131 3.221573 2.148081 13.023967 3.914669 43 H 3.348277 7.279875 8.623240 7.724595 5.746874 44 H 7.235154 2.096529 2.143890 12.302879 4.891475 45 H 4.094129 8.310511 9.963953 5.620195 7.047798 46 H 2.436317 6.033350 8.186740 5.638310 4.822931 47 H 5.827645 9.778997 11.618079 3.482617 8.843533 48 H 4.826863 7.952566 10.154565 3.483842 7.215677 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394547 5.859304 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431467 5.994565 5.374466 22 C 3.902165 4.470804 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784126 5.159035 6.496033 24 C 4.918520 5.535121 6.990655 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638938 8.275038 6.577954 4.716045 27 C 5.190248 5.836593 7.009412 5.292762 4.106865 28 C 7.333151 7.781368 9.375354 7.636068 5.959616 29 C 6.548328 7.106760 8.274726 6.556236 5.488581 30 C 7.509684 7.990275 9.379764 7.630764 6.286761 31 C 8.881304 9.318991 10.677036 8.928590 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715432 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897702 2.124624 3.555821 4.884034 40 H 5.154905 5.039776 3.415740 5.647358 6.464767 41 H 5.585544 5.718327 3.413964 5.322380 6.973639 42 H 4.943568 2.859406 3.756032 6.230381 5.513557 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211872 7.010414 45 H 6.334661 6.777475 8.535785 6.905203 4.843903 46 H 4.534673 5.273760 6.173948 4.508211 3.698186 47 H 8.271243 8.664134 10.352612 8.618356 6.853760 48 H 7.007783 7.566753 8.529120 6.864904 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742692 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408041 4.183933 6.830066 4.136324 4.805882 22 C 6.629359 7.218009 1.368512 7.983010 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712989 1.466531 9.227954 9.081442 25 C 4.524542 4.140076 7.341903 5.119409 4.771194 26 C 9.088655 9.062317 2.503127 10.449566 10.429620 27 C 8.083609 7.493236 2.473752 9.371946 8.858384 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398925 8.655108 3.749947 10.668673 10.007286 30 C 10.423452 9.872596 4.258852 11.734934 11.240864 31 C 11.765861 11.086585 5.685746 13.061316 12.442743 32 H 2.761965 3.826880 4.305871 3.979017 4.792618 33 H 4.117499 4.453788 3.623420 5.440114 5.704457 34 H 2.948089 4.201562 4.643219 4.234828 5.203655 35 H 4.563080 3.784567 4.041442 5.579341 4.944275 36 H 3.389063 2.933425 5.317397 4.164090 3.785491 37 H 4.564713 4.566465 4.301987 5.517953 5.515591 38 H 3.951067 2.847704 4.891042 4.997438 4.156179 39 H 3.342784 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348687 4.695144 7.058886 4.013355 5.210054 43 H 7.541533 8.249665 2.209994 8.886758 9.511146 44 H 5.392497 4.653830 8.080507 5.858778 5.166825 45 H 9.207565 9.450934 2.733346 10.575032 10.795978 46 H 7.326671 6.542217 2.658614 8.566884 7.892365 47 H 11.205719 11.074149 4.641507 12.567281 12.451737 48 H 9.739389 8.740305 4.614599 10.950953 10.054615 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761882 8.799299 0.000000 24 C 7.886276 2.532456 9.735852 0.000000 25 C 2.086434 7.654703 5.205126 8.112672 0.000000 26 C 8.909295 3.020018 11.032710 1.398887 9.209004 27 C 8.119645 3.764361 9.686123 1.398585 8.008334 28 C 9.988965 4.399600 12.127849 2.417356 10.085511 29 C 9.289124 4.943650 10.911632 2.417915 8.997959 30 C 10.165462 5.203435 12.077607 2.792527 9.993174 31 C 11.419136 6.606939 13.342027 4.219440 11.104223 32 H 4.767975 4.222394 4.826355 5.677431 5.908834 33 H 3.239565 3.778674 6.088962 4.650603 3.879576 34 H 2.642878 4.400802 5.188586 5.927327 4.126346 35 H 6.314423 4.843177 5.707568 4.821361 6.492530 36 H 5.973640 5.788564 4.300933 6.341781 6.424283 37 H 6.864324 4.693499 5.911396 5.330640 7.509960 38 H 3.744679 5.588619 5.044688 5.591324 3.222821 39 H 4.670506 7.182328 3.363508 7.316376 4.219312 40 H 4.586924 8.499822 2.156208 9.956159 5.816188 41 H 5.637990 9.353352 2.136689 9.739551 5.280766 42 H 1.077129 6.817866 4.894067 8.228488 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438335 44 H 3.127194 8.502541 5.730903 8.723101 1.077017 45 H 9.006342 2.722202 11.278177 2.156294 9.524891 46 H 7.535386 4.024989 8.783397 2.139035 7.321124 47 H 10.824887 5.058447 13.115065 3.397051 10.979400 48 H 9.656357 5.881785 11.060922 3.397835 9.150981 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060035 7.490505 8.366442 33 H 5.699335 4.992762 6.805584 6.224005 7.036295 34 H 6.921580 6.437986 8.156840 7.749737 8.526911 35 H 6.170794 4.572741 7.095831 5.753415 6.921181 36 H 7.649787 6.266585 8.689795 7.495012 8.626084 37 H 6.513936 5.464331 7.587816 6.704105 7.674498 38 H 6.889912 5.285956 7.752682 6.363154 7.526847 39 H 8.694262 6.918777 9.574094 7.988506 9.264283 40 H 11.120961 10.205867 12.350387 11.529933 12.542402 41 H 11.113011 9.383755 12.036153 10.452885 11.739910 42 H 9.186279 8.616961 10.345258 9.841837 10.648105 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822296 8.478702 10.597175 9.360013 10.388484 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353806 3.321064 0.000000 34 H 9.896306 2.563569 1.772995 0.000000 35 H 8.156645 3.051466 4.239086 4.683859 0.000000 36 H 9.894944 2.504063 4.717408 4.515153 1.770931 37 H 8.972052 2.479231 4.892863 4.822441 1.768374 38 H 8.698503 4.021748 2.540861 3.480893 3.450643 39 H 10.410074 4.273448 4.487584 4.651952 3.447234 40 H 13.895268 4.515572 6.118433 4.701899 6.463243 41 H 12.877281 5.761168 6.552451 6.205404 5.490124 42 H 11.948015 4.685824 3.632259 2.541240 6.706203 43 H 6.616601 5.156178 4.594615 5.160997 5.901274 44 H 11.411832 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835723 5.863920 6.895692 6.655774 46 H 4.585742 5.542422 4.546507 5.975093 3.686231 47 H 2.666960 8.938338 7.671293 8.973335 8.122377 48 H 2.667270 8.012595 6.738421 8.308602 5.950984 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790586 0.000000 39 H 3.052688 4.603198 2.386699 0.000000 40 H 4.987677 6.187946 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208415 6.989262 4.556680 5.338019 4.228543 43 H 6.830615 5.666814 6.563644 8.233911 9.337639 44 H 7.101282 8.264535 3.740179 4.576370 6.584160 45 H 7.984620 6.762895 7.384469 9.194494 11.159269 46 H 5.409884 4.812755 4.422570 5.913480 9.450824 47 H 9.684521 8.516956 8.763523 10.624101 13.250550 48 H 7.715671 7.083161 6.482985 7.969885 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128268 0.000000 43 H 10.392202 7.464401 0.000000 44 H 5.476643 4.155445 9.289775 0.000000 45 H 11.552512 9.163636 2.249082 10.215538 0.000000 46 H 8.370983 8.092527 4.774354 7.764050 4.281443 47 H 13.082160 11.136251 4.693235 11.498771 2.449257 48 H 10.394278 10.294815 6.323544 9.404081 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898406 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253996299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855787329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1265 573. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000756 -0.000003510 -0.000002109 2 9 0.000000411 -0.000003535 -0.000000903 3 9 0.000000194 -0.000000193 -0.000000675 4 8 -0.000000202 0.000001365 0.000000595 5 7 -0.000000556 -0.000001907 0.000002770 6 7 0.000000467 0.000000153 -0.000001521 7 7 -0.000000730 0.000000119 0.000004384 8 7 -0.000000843 -0.000001867 0.000005370 9 7 -0.000000369 0.000005243 0.000000568 10 6 0.000000071 -0.000000303 -0.000000035 11 6 0.000000475 -0.000000604 -0.000001933 12 6 -0.000000237 -0.000001859 0.000001361 13 6 0.000000072 -0.000000328 -0.000000196 14 6 0.000000708 0.000000998 -0.000003205 15 6 0.000000305 -0.000000951 -0.000001645 16 6 0.000000233 -0.000001923 -0.000000603 17 6 -0.000000135 0.000001348 0.000000017 18 6 0.000000455 -0.000000693 -0.000001164 19 6 0.000000278 -0.000001906 -0.000000825 20 6 -0.000000041 0.000001408 -0.000000067 21 6 -0.000000857 -0.000003180 0.000003616 22 6 0.000000462 -0.000002322 -0.000001721 23 6 0.000000124 -0.000000220 -0.000000570 24 6 0.000000176 0.000000599 -0.000000904 25 6 -0.000001590 -0.000001179 0.000004922 26 6 0.000000181 -0.000000055 -0.000000984 27 6 -0.000000021 0.000002497 -0.000000457 28 6 0.000000061 0.000001108 -0.000000495 29 6 -0.000000209 0.000003691 -0.000000139 30 6 -0.000000085 0.000003032 -0.000000153 31 6 -0.000000303 0.000004160 0.000000281 32 1 0.000000670 -0.000001901 -0.000002471 33 1 -0.000000323 -0.000001683 0.000001700 34 1 -0.000000041 -0.000003314 0.000000787 35 1 0.000000526 0.000002269 -0.000002683 36 1 0.000000717 0.000001335 -0.000003303 37 1 0.000001051 0.000000732 -0.000004556 38 1 -0.000000540 0.000001432 0.000001950 39 1 -0.000000228 0.000002608 0.000000427 40 1 0.000000438 -0.000003183 -0.000001144 41 1 -0.000000168 0.000002694 0.000000134 42 1 -0.000000533 -0.000004435 0.000003139 43 1 0.000000537 -0.000003396 -0.000001714 44 1 -0.000001511 0.000000388 0.000006340 45 1 0.000000396 -0.000001490 -0.000001327 46 1 -0.000000041 0.000003018 -0.000000477 47 1 0.000000119 0.000000595 -0.000000607 48 1 -0.000000318 0.000005145 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 RMS 0.000001893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000047 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= -4.77D-11 DEPred=-5.82D-12 R= 8.20D+00 Trust test= 8.20D+00 RLast= 1.92D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00237 0.00327 0.00375 0.00608 Eigenvalues --- 0.00782 0.00971 0.01387 0.01411 0.01592 Eigenvalues --- 0.01744 0.01852 0.01925 0.02108 0.02119 Eigenvalues --- 0.02179 0.02186 0.02190 0.02223 0.02228 Eigenvalues --- 0.02229 0.02246 0.02255 0.02263 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02414 Eigenvalues --- 0.02496 0.02536 0.02651 0.03171 0.03983 Eigenvalues --- 0.04942 0.05165 0.05232 0.05493 0.05666 Eigenvalues --- 0.05743 0.05819 0.05950 0.06167 0.06468 Eigenvalues --- 0.07725 0.08032 0.08555 0.09243 0.12605 Eigenvalues --- 0.15052 0.15357 0.15571 0.15975 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16005 Eigenvalues --- 0.16016 0.16038 0.16057 0.16759 0.16992 Eigenvalues --- 0.17771 0.19282 0.19865 0.21999 0.22040 Eigenvalues --- 0.22699 0.22902 0.23299 0.23909 0.24068 Eigenvalues --- 0.24283 0.24516 0.24706 0.25000 0.25024 Eigenvalues --- 0.25058 0.25314 0.25877 0.26380 0.27710 Eigenvalues --- 0.28225 0.29177 0.29540 0.30192 0.31548 Eigenvalues --- 0.32823 0.33430 0.33796 0.34746 0.34968 Eigenvalues --- 0.34979 0.35019 0.35135 0.35334 0.35813 Eigenvalues --- 0.35927 0.35940 0.35969 0.36020 0.36064 Eigenvalues --- 0.36149 0.36249 0.36375 0.36494 0.36563 Eigenvalues --- 0.37290 0.41456 0.42143 0.42900 0.43089 Eigenvalues --- 0.43526 0.44756 0.45832 0.45975 0.47100 Eigenvalues --- 0.47164 0.47412 0.47960 0.48183 0.48335 Eigenvalues --- 0.48641 0.49552 0.50093 0.50955 0.52423 Eigenvalues --- 0.53447 0.53704 0.55754 0.57389 0.61064 Eigenvalues --- 0.64634 0.65305 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.86958234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46754750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -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 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.916402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570495 2.601821 2 9 0 -3.556456 -0.945774 1.733653 3 9 0 -6.924672 -0.955658 -1.506396 4 8 0 -0.782368 0.315559 -1.214376 5 7 0 -2.183198 1.986167 0.810111 6 7 0 1.563179 -1.044156 0.236811 7 7 0 -1.974626 2.727576 -0.298767 8 7 0 -3.796987 3.457331 0.804355 9 7 0 8.658713 0.774846 -1.744837 10 6 0 -1.502787 -0.184658 -0.115626 11 6 0 -0.864154 -1.546698 0.272597 12 6 0 -1.375825 0.813210 1.055002 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773669 -2.474239 -0.935804 15 6 0 0.491475 -1.365340 0.888588 16 6 0 -3.929329 -0.768465 0.445783 17 6 0 -3.407584 -0.220025 -1.795905 18 6 0 2.655857 -0.935367 1.065364 19 6 0 -5.260856 -0.963166 0.138685 20 6 0 -4.734910 -0.405248 -2.157414 21 6 0 -3.278577 2.424586 1.443640 22 6 0 2.396176 -1.184047 2.385799 23 6 0 -5.638401 -0.773935 -1.178611 24 6 0 3.952388 -0.572936 0.483673 25 6 0 -2.967419 3.596912 -0.254016 26 6 0 5.120582 -0.540727 1.252548 27 6 0 4.028799 -0.250319 -0.875046 28 6 0 6.331267 -0.193745 0.685554 29 6 0 5.234924 0.097340 -1.453372 30 6 0 6.394925 0.127949 -0.674334 31 6 0 7.643816 0.485022 -1.264973 32 1 0 -1.519382 -1.987159 1.024906 33 1 0 -0.332478 1.112527 1.137396 34 1 0 -1.699297 0.378644 1.995726 35 1 0 -0.097707 -2.051112 -1.674390 36 1 0 -1.754207 -2.608766 -1.389383 37 1 0 -0.395084 -3.448609 -0.632413 38 1 0 -1.020621 1.253175 -1.304457 39 1 0 -2.679144 0.062843 -2.540882 40 1 0 -5.972218 -1.247844 0.898215 41 1 0 -5.068743 -0.268222 -3.174904 42 1 0 -3.646992 1.972230 2.349097 43 1 0 3.070679 -1.162153 3.224197 44 1 0 -3.088520 4.355638 -1.008759 45 1 0 5.089008 -0.794016 2.302690 46 1 0 3.126126 -0.275738 -1.466823 47 1 0 7.228936 -0.172602 1.286121 48 1 0 5.285632 0.346017 -2.503511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522094 4.239976 6.279266 0.000000 5 N 4.942328 3.366757 6.041699 2.975198 0.000000 6 N 2.557715 5.334874 8.665462 3.075119 4.852512 7 N 5.854565 4.486248 6.287093 2.842120 1.350110 8 N 7.009098 4.506527 5.881875 4.799368 2.183729 9 N 9.329630 12.816816 15.680988 9.467118 11.204556 10 C 3.788353 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121583 6.343818 2.384486 3.809190 12 C 3.544988 2.882663 6.362339 2.397899 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823170 14 C 3.953966 4.148025 6.361329 2.803685 4.993016 15 C 1.743805 4.156431 7.804039 2.978347 4.288663 16 C 5.208517 1.352435 3.580241 3.719489 3.281723 17 C 6.196503 3.606473 3.604841 2.741676 3.627357 18 C 2.533882 6.248164 9.919723 4.310849 5.658354 19 C 6.518450 2.334353 2.339794 4.850028 4.315247 20 C 7.350028 4.101380 2.349858 4.126921 4.586535 21 C 5.786234 3.394209 5.781243 4.212375 1.339189 22 C 1.710787 5.992988 10.103443 5.031224 5.788239 23 C 7.460360 3.584035 1.339761 4.976881 4.848878 24 C 3.972098 7.621299 11.064235 5.107906 6.655898 25 C 6.973526 4.993375 6.160699 4.057588 2.083715 26 C 4.694501 8.699800 12.364145 6.454746 7.741198 27 C 4.962213 8.051401 10.994300 4.856200 6.813994 28 C 6.065376 9.971516 13.457529 7.380577 8.789974 29 C 6.276755 9.409229 12.205221 6.025989 7.982453 30 C 6.749416 10.294721 13.389482 7.200026 8.901727 31 C 8.172472 11.682681 14.641541 8.428040 10.155275 32 H 2.789563 2.395094 6.057116 3.295463 4.034118 33 H 3.240561 3.871197 7.397571 2.523566 2.072565 34 H 3.183483 2.296041 6.430378 3.339085 2.055231 35 H 4.384619 4.979907 6.916336 2.506293 5.178961 36 H 4.821524 3.970768 5.429565 3.086548 5.112262 37 H 3.909519 4.675118 7.043733 3.828529 5.900426 38 H 5.132722 4.527245 6.306944 0.971598 2.521955 39 H 6.389900 4.478686 4.486872 2.328357 3.895419 40 H 6.936100 2.573928 2.602825 5.817372 4.982295 41 H 8.297625 5.180735 2.588621 4.749472 5.411930 42 H 5.647358 2.983574 5.846413 4.863020 2.123998 43 H 2.443170 6.796136 11.060208 6.060572 6.583537 44 H 7.927231 5.987049 6.570660 4.656485 3.121263 45 H 4.424295 8.665500 12.604118 6.933539 7.927307 46 H 4.889413 7.439684 10.073847 3.961020 6.203995 47 H 6.763422 10.822327 14.447697 8.406650 9.668253 48 H 7.096962 9.889631 12.319908 6.203500 8.333882 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588300 10.907436 12.993789 0.000000 10 C 3.203607 2.955888 4.401568 10.335911 0.000000 11 C 2.479068 4.452978 5.824480 10.007227 1.553616 12 C 3.571693 2.419928 3.593915 10.417894 1.543447 13 C 4.634504 3.282767 4.147007 11.753359 1.526401 14 C 2.980103 5.376522 6.881288 10.009041 2.538993 15 C 1.294806 4.923761 6.454158 8.844156 2.525774 16 C 5.503392 4.074005 4.243045 12.870098 2.558147 17 C 5.433195 3.603212 4.520611 12.107349 2.540244 18 C 1.375602 6.059652 7.810449 6.845168 4.387781 19 C 6.825221 4.961073 4.703915 14.153541 3.846275 20 C 6.768045 4.570374 4.956944 13.451839 3.829383 21 C 6.077106 2.197288 1.320604 12.465429 3.520354 22 C 2.309027 6.450705 7.899280 7.753630 4.738968 23 C 7.344331 5.143730 5.022606 14.391901 4.310510 24 C 2.447715 6.828988 8.740635 5.378872 5.501714 25 C 6.504364 1.320374 1.351967 12.056266 4.057656 26 C 3.733668 7.964318 9.783066 4.820105 6.772570 27 C 2.818809 6.726147 8.820996 4.821162 5.583858 28 C 4.864076 8.859507 10.766894 3.501709 7.874921 29 C 4.200172 7.760726 9.897590 3.502327 6.875016 30 C 5.054680 8.772029 10.823418 2.586346 7.923619 31 C 6.447316 9.923560 12.000363 1.159432 9.242825 32 H 3.318513 4.918137 5.905810 10.903841 2.133096 33 H 3.009294 2.714331 4.196647 9.447899 2.149971 34 H 3.970125 3.295145 3.911263 11.019852 2.194021 35 H 2.724920 5.315169 7.083205 9.201407 2.808496 36 H 4.012176 5.451108 6.766311 10.954637 2.749904 37 H 3.220518 6.383693 7.831300 10.052178 3.485320 38 H 3.785401 2.023708 4.124754 9.701146 1.926958 39 H 5.190214 3.553059 4.895174 11.388047 2.706832 40 H 7.567110 5.763460 5.184506 15.004703 4.704684 41 H 7.498284 5.178854 5.597464 13.841103 4.699171 42 H 6.380142 3.221574 2.148081 13.023992 3.914669 43 H 3.348277 7.279860 8.623230 7.724596 5.746870 44 H 7.235159 2.096529 2.143890 12.302900 4.891474 45 H 4.094130 8.310482 9.963928 5.620194 7.047790 46 H 2.436316 6.033400 8.186790 5.638310 4.822951 47 H 5.827646 9.778980 11.618067 3.482617 8.843530 48 H 4.826862 7.952614 10.154615 3.483842 7.215694 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389899 3.844040 4.482839 17 C 3.536636 3.650108 1.392175 3.571941 4.870412 18 C 3.659602 4.394552 5.859305 4.258456 2.213747 19 C 4.437277 4.369052 2.443102 4.855175 5.814930 20 C 4.710690 4.804967 2.431594 4.632978 6.124949 21 C 4.792898 2.523498 3.431467 5.994564 5.374469 22 C 3.902165 4.470799 6.135974 4.769230 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535130 6.990657 5.288239 3.573483 25 C 5.581915 3.463481 3.999214 6.491244 6.155765 26 C 6.147304 6.638936 8.275035 6.577959 4.716045 27 C 5.190248 5.836620 7.009421 5.292750 4.106865 28 C 7.333151 7.781370 9.375354 7.636070 5.959617 29 C 6.548327 7.106787 8.274735 6.556225 5.488581 30 C 7.509684 7.990290 9.379768 7.630759 6.286761 31 C 8.881305 9.319008 10.677041 8.928585 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166257 2.623095 34 H 2.715433 1.085561 2.893357 4.193995 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222335 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753732 3.735305 39 H 3.714898 3.897700 2.124624 3.555825 4.884034 40 H 5.154903 5.039777 3.415740 5.647352 6.464768 41 H 5.585546 5.718325 3.413964 5.322382 6.973640 42 H 4.943570 2.859407 3.756031 6.230380 5.513562 43 H 4.933836 5.327182 7.129313 5.814309 3.485491 44 H 6.436399 4.443110 4.781297 7.211870 7.010412 45 H 6.334663 6.777460 8.535779 6.905214 4.843905 46 H 4.534672 5.273800 6.173962 4.508190 3.698186 47 H 8.271244 8.664130 10.352608 8.618361 6.853760 48 H 7.007783 7.566789 8.529133 6.864887 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616375 6.742692 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408045 4.183928 6.830073 4.136326 4.805877 22 C 6.629358 7.218006 1.368512 7.983010 8.491154 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712990 1.466531 9.227956 9.081443 25 C 4.524545 4.140069 7.341905 5.119412 4.771188 26 C 9.088654 9.062314 2.503127 10.449565 10.429617 27 C 8.083617 7.493243 2.473752 9.371952 8.858389 28 C 10.279476 10.050052 3.768673 11.630494 11.427487 29 C 9.398934 8.655114 3.749947 10.668680 10.007290 30 C 10.423457 9.872598 4.258852 11.734938 11.240865 31 C 11.765866 11.086588 5.685746 13.061320 12.442745 32 H 2.761964 3.826884 4.305871 3.979018 4.792621 33 H 4.117499 4.453788 3.623425 5.440114 5.704456 34 H 2.948088 4.201560 4.643228 4.234826 5.203652 35 H 4.563074 3.784565 4.041442 5.579335 4.944272 36 H 3.389056 2.933429 5.317397 4.164083 3.785492 37 H 4.564710 4.566468 4.301985 5.517949 5.515593 38 H 3.951069 2.847706 4.891039 4.997441 4.156181 39 H 3.342784 1.079644 6.516415 3.859795 2.142973 40 H 2.146600 3.859021 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695139 7.058895 4.013356 5.210048 43 H 7.541532 8.249662 2.209993 8.886758 9.511144 44 H 5.392502 4.653825 8.080506 5.858784 5.166822 45 H 9.207561 9.450928 2.733346 10.575029 10.795973 46 H 7.326683 6.542229 2.658615 8.566894 7.892374 47 H 11.205717 11.074145 4.641507 12.567279 12.451733 48 H 9.739400 8.740316 4.614599 10.950962 10.054623 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761881 8.799298 0.000000 24 C 7.886288 2.532456 9.735853 0.000000 25 C 2.086434 7.654695 5.205126 8.112679 0.000000 26 C 8.909291 3.020017 11.032708 1.398887 9.208993 27 C 8.119678 3.764361 9.686128 1.398585 8.008366 28 C 9.988967 4.399599 12.127848 2.417356 10.085507 29 C 9.289159 4.943650 10.911637 2.417915 8.997995 30 C 10.165481 5.203436 12.077609 2.792527 9.993191 31 C 11.419158 6.606940 13.342029 4.219441 11.104243 32 H 4.767976 4.222394 4.826357 5.677431 5.908833 33 H 3.239566 3.778666 6.088962 4.650614 3.879577 34 H 2.642878 4.400802 5.188583 5.927339 4.126345 35 H 6.314422 4.843180 5.707563 4.821360 6.492526 36 H 5.973639 5.788566 4.300930 6.341779 6.424281 37 H 6.864325 4.693504 5.911395 5.330634 7.509958 38 H 3.744677 5.588609 5.044691 5.591325 3.222818 39 H 4.670499 7.182325 3.363508 7.316376 4.219301 40 H 4.586930 8.499823 2.156208 9.956161 5.816194 41 H 5.637983 9.353351 2.136689 9.739550 5.280758 42 H 1.077129 6.817867 4.894064 8.228502 3.142867 43 H 7.506540 1.076265 9.766449 2.938547 8.438324 44 H 3.127194 8.502530 5.730905 8.723106 1.077017 45 H 9.006323 2.722201 11.278173 2.156295 9.524864 46 H 7.535434 4.024990 8.783405 2.139035 7.321175 47 H 10.824880 5.058446 13.115063 3.397051 10.979386 48 H 9.656403 5.881786 11.060929 3.397835 9.151033 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116268 8.060036 7.490504 8.366442 33 H 5.699331 4.992795 6.805586 6.224038 7.036314 34 H 6.921583 6.438013 8.156846 7.749764 8.526928 35 H 6.170800 4.572730 7.095834 5.753404 6.921177 36 H 7.649791 6.266575 8.689797 7.495002 8.626080 37 H 6.513941 5.464309 7.587818 6.704083 7.674487 38 H 6.889901 5.285975 7.752676 6.363174 7.526853 39 H 8.694258 6.918784 9.574092 7.988513 9.264285 40 H 11.120961 10.205873 12.350388 11.529940 12.542406 41 H 11.113007 9.383759 12.036150 10.452888 11.739910 42 H 9.186279 8.616993 10.345263 9.841870 10.648126 43 H 2.911300 4.307346 4.244285 5.305651 5.283325 44 H 9.822283 8.478734 10.597168 9.360048 10.388499 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353826 3.321061 0.000000 34 H 9.896325 2.563568 1.772995 0.000000 35 H 8.156640 3.051466 4.239089 4.683861 0.000000 36 H 9.894940 2.504063 4.717409 4.515152 1.770931 37 H 8.972040 2.479232 4.892863 4.822442 1.768374 38 H 8.698511 4.021748 2.540860 3.480893 3.450643 39 H 10.410076 4.273452 4.487583 4.651950 3.447235 40 H 13.895272 4.515571 6.118433 4.701897 6.463236 41 H 12.877282 5.761173 6.552450 6.205402 5.490122 42 H 11.948039 4.685826 3.632260 2.541240 6.706202 43 H 6.616601 5.156179 4.594604 5.160995 5.901278 44 H 11.411851 6.843175 4.766499 5.174297 7.101723 45 H 4.570689 6.835726 5.863901 6.895683 6.655785 46 H 4.585742 5.542419 4.546556 5.975129 3.686209 47 H 2.666960 8.938339 7.671287 8.973335 8.122384 48 H 2.667271 8.012593 6.738464 8.308636 5.950967 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052696 4.603203 2.386699 0.000000 40 H 4.987668 6.187941 5.968682 4.938585 0.000000 41 H 4.433101 6.198566 4.711741 2.494348 4.285583 42 H 6.208413 6.989263 4.556678 5.338012 4.228547 43 H 6.830618 5.666819 6.563632 8.233906 9.337640 44 H 7.101281 8.264533 3.740176 4.576360 6.584168 45 H 7.984630 6.762911 7.384449 9.194487 11.159267 46 H 5.409867 4.812720 4.422606 5.913492 9.450833 47 H 9.684527 8.516964 8.763511 10.624096 13.250549 48 H 7.715657 7.083130 6.483016 7.969896 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392199 7.464399 0.000000 44 H 5.476636 4.155445 9.289761 0.000000 45 H 11.552507 9.163622 2.249078 10.215507 0.000000 46 H 8.370990 8.092572 4.774356 7.764102 4.281443 47 H 13.082155 11.136248 4.693234 11.498753 2.449256 48 H 10.394284 10.294859 6.323546 9.404135 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250123403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851914470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2494 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000003067 -0.000002018 2 9 0.000000339 -0.000003514 -0.000000972 3 9 0.000000153 -0.000000198 -0.000000683 4 8 -0.000000242 0.000001354 0.000000631 5 7 -0.000000682 -0.000001753 0.000003365 6 7 0.000000104 0.000000220 -0.000001256 7 7 -0.000001404 -0.000000910 0.000003451 8 7 -0.000001524 -0.000003045 0.000004628 9 7 -0.000000488 0.000005189 0.000000631 10 6 0.000000090 -0.000000377 -0.000000006 11 6 0.000000538 -0.000000672 -0.000001827 12 6 -0.000000200 -0.000001831 0.000001370 13 6 -0.000000011 -0.000000296 -0.000000185 14 6 0.000000704 0.000001033 -0.000003219 15 6 0.000000736 -0.000001193 -0.000001966 16 6 0.000000254 -0.000001882 -0.000000610 17 6 -0.000000026 0.000001330 0.000000150 18 6 0.000000137 -0.000000425 -0.000001574 19 6 0.000000378 -0.000001885 -0.000000778 20 6 -0.000000062 0.000001406 -0.000000112 21 6 -0.000000384 -0.000002863 0.000003890 22 6 0.000000640 -0.000002784 -0.000001546 23 6 0.000000112 -0.000000227 -0.000000524 24 6 0.000000236 0.000000652 -0.000000952 25 6 -0.000000681 0.000000419 0.000005926 26 6 0.000000277 -0.000000068 -0.000000933 27 6 -0.000000009 0.000002525 -0.000000563 28 6 0.000000102 0.000001095 -0.000000568 29 6 -0.000000217 0.000003707 -0.000000074 30 6 -0.000000207 0.000002991 -0.000000100 31 6 -0.000000104 0.000004262 0.000000181 32 1 0.000000692 -0.000001914 -0.000002497 33 1 -0.000000313 -0.000001648 0.000001723 34 1 0.000000012 -0.000003291 0.000000693 35 1 0.000000496 0.000002245 -0.000002650 36 1 0.000000724 0.000001325 -0.000003315 37 1 0.000001043 0.000000746 -0.000004565 38 1 -0.000000539 0.000001473 0.000001907 39 1 -0.000000221 0.000002598 0.000000403 40 1 0.000000429 -0.000003172 -0.000001160 41 1 -0.000000175 0.000002690 0.000000103 42 1 -0.000000470 -0.000004385 0.000003006 43 1 0.000000653 -0.000003458 -0.000001606 44 1 -0.000001528 0.000000338 0.000006272 45 1 0.000000383 -0.000001542 -0.000001290 46 1 -0.000000030 0.000003056 -0.000000422 47 1 0.000000132 0.000000562 -0.000000614 48 1 -0.000000319 0.000005181 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000584 RMS 0.000000090 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= 6.32D-11 DEPred=-9.92D-12 R=-6.37D+00 Trust test=-6.37D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00121 0.00253 0.00354 0.00382 0.00618 Eigenvalues --- 0.00753 0.00971 0.01383 0.01416 0.01594 Eigenvalues --- 0.01726 0.01855 0.01925 0.02109 0.02119 Eigenvalues --- 0.02179 0.02186 0.02192 0.02223 0.02229 Eigenvalues --- 0.02231 0.02245 0.02255 0.02266 0.02285 Eigenvalues --- 0.02293 0.02316 0.02320 0.02332 0.02423 Eigenvalues --- 0.02504 0.02537 0.03120 0.03357 0.03992 Eigenvalues --- 0.04942 0.05150 0.05259 0.05508 0.05665 Eigenvalues --- 0.05741 0.05816 0.05969 0.06208 0.06470 Eigenvalues --- 0.07719 0.08062 0.08540 0.09227 0.12615 Eigenvalues --- 0.14976 0.15365 0.15587 0.15974 0.15993 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16019 0.16036 0.16055 0.16756 0.16984 Eigenvalues --- 0.17758 0.19197 0.19931 0.22020 0.22046 Eigenvalues --- 0.22721 0.22940 0.23302 0.23914 0.24084 Eigenvalues --- 0.24240 0.24510 0.24712 0.24992 0.25048 Eigenvalues --- 0.25072 0.25363 0.25898 0.26467 0.27677 Eigenvalues --- 0.28231 0.29209 0.29525 0.30183 0.31519 Eigenvalues --- 0.32815 0.33394 0.33740 0.34751 0.34963 Eigenvalues --- 0.34976 0.35008 0.35127 0.35323 0.35810 Eigenvalues --- 0.35929 0.35941 0.35970 0.36018 0.36064 Eigenvalues --- 0.36151 0.36259 0.36377 0.36495 0.36568 Eigenvalues --- 0.37254 0.41385 0.42132 0.42900 0.43024 Eigenvalues --- 0.43518 0.44599 0.45836 0.45977 0.47070 Eigenvalues --- 0.47165 0.47402 0.47967 0.48185 0.48339 Eigenvalues --- 0.48651 0.49616 0.50065 0.50839 0.52442 Eigenvalues --- 0.53451 0.53712 0.55760 0.57446 0.61093 Eigenvalues --- 0.64567 0.65306 1.28360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.07817691D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18953 0.81047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 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-0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D109 -0.00189 0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 -0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00485 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.589670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570510 2.601820 2 9 0 -3.556455 -0.945758 1.733658 3 9 0 -6.924677 -0.955655 -1.506385 4 8 0 -0.782368 0.315546 -1.214385 5 7 0 -2.183188 1.986168 0.810098 6 7 0 1.563176 -1.044157 0.236813 7 7 0 -1.974622 2.727569 -0.298786 8 7 0 -3.796970 3.457340 0.804346 9 7 0 8.658704 0.774875 -1.744827 10 6 0 -1.502786 -0.184663 -0.115631 11 6 0 -0.864157 -1.546703 0.272598 12 6 0 -1.375818 0.813210 1.054992 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773673 -2.474249 -0.935799 15 6 0 0.491473 -1.365346 0.888589 16 6 0 -3.929329 -0.768457 0.445787 17 6 0 -3.407586 -0.220037 -1.795905 18 6 0 2.655855 -0.935373 1.065365 19 6 0 -5.260858 -0.963155 0.138694 20 6 0 -4.734913 -0.405259 -2.157411 21 6 0 -3.278560 2.424597 1.443634 22 6 0 2.396176 -1.184063 2.385799 23 6 0 -5.638404 -0.773934 -1.178604 24 6 0 3.952385 -0.572936 0.483676 25 6 0 -2.967409 3.596913 -0.254031 26 6 0 5.120583 -0.540753 1.252545 27 6 0 4.028789 -0.250286 -0.875036 28 6 0 6.331267 -0.193764 0.685552 29 6 0 5.234914 0.097380 -1.453360 30 6 0 6.394919 0.127964 -0.674327 31 6 0 7.643809 0.485044 -1.264965 32 1 0 -1.519385 -1.987159 1.024908 33 1 0 -0.332469 1.112525 1.137382 34 1 0 -1.699289 0.378649 1.995718 35 1 0 -0.097709 -2.051128 -1.674386 36 1 0 -1.754211 -2.608775 -1.389378 37 1 0 -0.395091 -3.448620 -0.632403 38 1 0 -1.020622 1.253161 -1.304473 39 1 0 -2.679146 0.062822 -2.540886 40 1 0 -5.972219 -1.247824 0.898228 41 1 0 -5.068748 -0.268239 -3.174901 42 1 0 -3.646969 1.972248 2.349096 43 1 0 3.070680 -1.162172 3.224197 44 1 0 -3.088511 4.355634 -1.008778 45 1 0 5.089014 -0.794069 2.302681 46 1 0 3.126112 -0.275686 -1.466808 47 1 0 7.228939 -0.172642 1.286115 48 1 0 5.285617 0.346083 -2.503493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522102 4.239977 6.279265 0.000000 5 N 4.942338 3.366752 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665461 3.075117 4.852502 7 N 5.854579 4.486240 6.287087 2.842120 1.350110 8 N 7.009106 4.506522 5.881884 4.799372 2.183729 9 N 9.329629 12.816806 15.680986 9.467110 11.204530 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.544998 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823170 14 C 3.953961 4.148031 6.361332 2.803683 4.993016 15 C 1.743805 4.156430 7.804039 2.978350 4.288662 16 C 5.208518 1.352435 3.580241 3.719489 3.281721 17 C 6.196504 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248161 9.919723 4.310851 5.658348 19 C 6.518449 2.334353 2.339793 4.850028 4.315245 20 C 7.350029 4.101380 2.349859 4.126920 4.586538 21 C 5.786241 3.394206 5.781252 4.212379 1.339189 22 C 1.710787 5.992986 10.103443 5.031231 5.788244 23 C 7.460360 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064234 5.107905 6.655886 25 C 6.973538 4.993370 6.160701 4.057592 2.083716 26 C 4.694501 8.699798 12.364147 6.454752 7.741199 27 C 4.962212 8.051390 10.994297 4.856187 6.813961 28 C 6.065376 9.971512 13.457530 7.380580 8.789970 29 C 6.276754 9.409218 12.205217 6.025976 7.982418 30 C 6.749416 10.294713 13.389480 7.200021 8.901706 31 C 8.172471 11.682672 14.641539 8.428033 10.155251 32 H 2.789561 2.395097 6.057113 3.295463 4.034118 33 H 3.240575 3.871196 7.397572 2.523567 2.072565 34 H 3.183490 2.296039 6.430379 3.339085 2.055231 35 H 4.384615 4.979912 6.916341 2.506293 5.178962 36 H 4.821520 3.970776 5.429569 3.086544 5.112262 37 H 3.909510 4.675123 7.043735 3.828528 5.900426 38 H 5.132734 4.527243 6.306940 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895424 40 H 6.936099 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749472 5.411934 42 H 5.647361 2.983575 5.846427 4.863024 2.123997 43 H 2.443171 6.796135 11.060208 6.060580 6.583544 44 H 7.927243 5.987043 6.570660 4.656489 3.121263 45 H 4.424296 8.665502 12.604121 6.933551 7.927323 46 H 4.889412 7.439669 10.073842 3.960996 6.203947 47 H 6.763422 10.822325 14.447699 8.406656 9.668257 48 H 7.096961 9.889617 12.319903 6.203480 8.333835 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588299 10.907413 12.993756 0.000000 10 C 3.203603 2.955887 4.401571 10.335901 0.000000 11 C 2.479068 4.452977 5.824482 10.007227 1.553615 12 C 3.571682 2.419928 3.593915 10.417873 1.543447 13 C 4.634502 3.282763 4.147013 11.753353 1.526402 14 C 2.980108 5.376520 6.881292 10.009049 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503390 4.073998 4.243047 12.870091 2.558148 17 C 5.433194 3.603211 4.520623 12.107345 2.540244 18 C 1.375602 6.059651 7.810442 6.845168 4.387780 19 C 6.825220 4.961066 4.703917 14.153536 3.846275 20 C 6.768044 4.570372 4.956956 13.451837 3.829383 21 C 6.077095 2.197288 1.320604 12.465397 3.520357 22 C 2.309027 6.450715 7.899282 7.753629 4.738972 23 C 7.344330 5.143724 5.022615 14.391898 4.310510 24 C 2.447715 6.828982 8.740621 5.378872 5.501710 25 C 6.504357 1.320374 1.351967 12.056237 4.057658 26 C 3.733668 7.964326 9.783066 4.820105 6.772571 27 C 2.818809 6.726116 8.820959 4.821162 5.583845 28 C 4.864075 8.859509 10.766887 3.501709 7.874920 29 C 4.200172 7.760692 9.897550 3.502326 6.875003 30 C 5.054679 8.772012 10.823392 2.586346 7.923611 31 C 6.447316 9.923539 12.000334 1.159432 9.242817 32 H 3.318513 4.918136 5.905811 10.903841 2.133096 33 H 3.009281 2.714334 4.196646 9.447874 2.149971 34 H 3.970114 3.295145 3.911262 11.019831 2.194021 35 H 2.724924 5.315169 7.083210 9.201414 2.808496 36 H 4.012179 5.451104 6.766317 10.954644 2.749903 37 H 3.220526 6.383692 7.831303 10.052194 3.485320 38 H 3.785399 2.023709 4.124758 9.701135 1.926957 39 H 5.190213 3.553061 4.895188 11.388045 2.706831 40 H 7.567108 5.763451 5.184505 15.004697 4.704684 41 H 7.498283 5.178853 5.597479 13.841103 4.699171 42 H 6.380130 3.221573 2.148081 13.023959 3.914673 43 H 3.348277 7.279874 8.623235 7.724595 5.746874 44 H 7.235153 2.096529 2.143890 12.302872 4.891476 45 H 4.094129 8.310507 9.963945 5.620195 7.047796 46 H 2.436317 6.033349 8.186739 5.638310 4.822931 47 H 5.827645 9.778991 11.618069 3.482617 8.843532 48 H 4.826863 7.952564 10.154560 3.483841 7.215676 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394546 5.859304 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855180 5.814930 20 C 4.710689 4.804968 2.431594 4.632978 6.124948 21 C 4.792900 2.523497 3.431473 5.994569 5.374466 22 C 3.902165 4.470803 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159035 6.496033 24 C 4.918521 5.535119 6.990655 5.288243 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147304 6.638936 8.275037 6.577956 4.716045 27 C 5.190248 5.836592 7.009412 5.292763 4.106865 28 C 7.333151 7.781365 9.375353 7.636070 5.959616 29 C 6.548328 7.106758 8.274725 6.556238 5.488581 30 C 7.509684 7.990273 9.379763 7.630766 6.286761 31 C 8.881304 9.318989 10.677035 8.928592 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893357 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727535 38 H 3.217277 2.426272 2.679705 3.753730 3.735309 39 H 3.714896 3.897703 2.124624 3.555821 4.884034 40 H 5.154904 5.039776 3.415740 5.647358 6.464767 41 H 5.585544 5.718327 3.413964 5.322380 6.973640 42 H 4.943572 2.859406 3.756040 6.230386 5.513558 43 H 4.933836 5.327187 7.129315 5.814306 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334662 6.777472 8.535784 6.905205 4.843903 46 H 4.534673 5.273760 6.173948 4.508212 3.698186 47 H 8.271243 8.664131 10.352611 8.618358 6.853760 48 H 7.007784 7.566751 8.529120 6.864905 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616373 6.742692 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408048 4.183939 6.830063 4.136331 4.805889 22 C 6.629358 7.218009 1.368512 7.983009 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712989 1.466531 9.227953 9.081443 25 C 4.524543 4.140077 7.341902 5.119410 4.771195 26 C 9.088653 9.062317 2.503127 10.449565 10.429620 27 C 8.083608 7.493237 2.473752 9.371946 8.858385 28 C 10.279475 10.050054 3.768673 11.630493 11.427490 29 C 9.398925 8.655108 3.749947 10.668673 10.007286 30 C 10.423451 9.872596 4.258852 11.734934 11.240864 31 C 11.765860 11.086585 5.685746 13.061315 12.442743 32 H 2.761964 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623418 5.440114 5.704458 34 H 2.948087 4.201561 4.643219 4.234826 5.203653 35 H 4.563080 3.784567 4.041443 5.579341 4.944275 36 H 3.389063 2.933426 5.317398 4.164090 3.785491 37 H 4.564713 4.566466 4.301988 5.517953 5.515591 38 H 3.951067 2.847704 4.891043 4.997438 4.156178 39 H 3.342784 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348697 4.695152 7.058882 4.013366 5.210063 43 H 7.541531 8.249665 2.209993 8.886757 9.511146 44 H 5.392499 4.653831 8.080506 5.858780 5.166827 45 H 9.207564 9.450933 2.733346 10.575031 10.795978 46 H 7.326671 6.542218 2.658614 8.566885 7.892366 47 H 11.205717 11.074149 4.641507 12.567279 12.451737 48 H 9.739388 8.740306 4.614599 10.950953 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761890 8.799298 0.000000 24 C 7.886272 2.532456 9.735852 0.000000 25 C 2.086434 7.654702 5.205128 8.112669 0.000000 26 C 8.909288 3.020018 11.032709 1.398887 9.208999 27 C 8.119642 3.764361 9.686124 1.398585 8.008332 28 C 9.988958 4.399600 12.127849 2.417356 10.085505 29 C 9.289120 4.943650 10.911633 2.417915 8.997956 30 C 10.165455 5.203435 12.077607 2.792527 9.993170 31 C 11.419129 6.606939 13.342027 4.219440 11.104218 32 H 4.767978 4.222393 4.826355 5.677431 5.908834 33 H 3.239564 3.778672 6.088962 4.650600 3.879577 34 H 2.642877 4.400802 5.188584 5.927326 4.126345 35 H 6.314426 4.843177 5.707568 4.821363 6.492530 36 H 5.973645 5.788565 4.300933 6.341782 6.424284 37 H 6.864328 4.693500 5.911397 5.330641 7.509961 38 H 3.744681 5.588620 5.044688 5.591324 3.222821 39 H 4.670511 7.182328 3.363508 7.316376 4.219313 40 H 4.586932 8.499821 2.156208 9.956158 5.816190 41 H 5.637997 9.353353 2.136689 9.739551 5.280768 42 H 1.077129 6.817862 4.894077 8.228483 3.142867 43 H 7.506541 1.076265 9.766449 2.938547 8.438334 44 H 3.127194 8.502540 5.730905 8.723098 1.077017 45 H 9.006335 2.722202 11.278176 2.156294 9.524886 46 H 7.535385 4.024989 8.783397 2.139035 7.321123 47 H 10.824879 5.058447 13.115065 3.397051 10.979394 48 H 9.656353 5.881785 11.060923 3.397835 9.150978 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490505 8.366442 33 H 5.699331 4.992760 6.805580 6.224003 7.036292 34 H 6.921579 6.437986 8.156839 7.749736 8.526909 35 H 6.170797 4.572743 7.095833 5.753417 6.921183 36 H 7.649789 6.266587 8.689797 7.495014 8.626086 37 H 6.513938 5.464332 7.587819 6.704106 7.674500 38 H 6.889911 5.285955 7.752681 6.363154 7.526846 39 H 8.694263 6.918778 9.574095 7.988507 9.264283 40 H 11.120960 10.205866 12.350386 11.529933 12.542401 41 H 11.113011 9.383756 12.036154 10.452886 11.739911 42 H 9.186271 8.616957 10.345250 9.841832 10.648098 43 H 2.911301 4.307345 4.244286 5.305650 5.283324 44 H 9.822292 8.478700 10.597169 9.360010 10.388479 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353802 3.321063 0.000000 34 H 9.896304 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717408 4.515152 1.770931 37 H 8.972054 2.479231 4.892862 4.822441 1.768374 38 H 8.698501 4.021748 2.540863 3.480894 3.450642 39 H 10.410074 4.273448 4.487585 4.651951 3.447234 40 H 13.895267 4.515572 6.118432 4.701897 6.463242 41 H 12.877282 5.761168 6.552452 6.205403 5.490124 42 H 11.948007 4.685828 3.632256 2.541239 6.706207 43 H 6.616601 5.156178 4.594613 5.160997 5.901275 44 H 11.411827 6.843176 4.766500 5.174297 7.101727 45 H 4.570689 6.835723 5.863916 6.895691 6.655776 46 H 4.585742 5.542422 4.546506 5.975093 3.686232 47 H 2.666960 8.938338 7.671289 8.973333 8.122380 48 H 2.667270 8.012596 6.738419 8.308602 5.950986 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052689 4.603198 2.386698 0.000000 40 H 4.987677 6.187946 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711739 2.494348 4.285583 42 H 6.208422 6.989267 4.556682 5.338025 4.228554 43 H 6.830615 5.666814 6.563645 8.233911 9.337638 44 H 7.101282 8.264535 3.740179 4.576371 6.584162 45 H 7.984622 6.762897 7.384468 9.194494 11.159268 46 H 5.409885 4.812756 4.422571 5.913481 9.450824 47 H 9.684524 8.516959 8.763522 10.624102 13.250549 48 H 7.715673 7.083163 6.482984 7.969886 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128277 0.000000 43 H 10.392202 7.464396 0.000000 44 H 5.476644 4.155445 9.289774 0.000000 45 H 11.552512 9.163628 2.249081 10.215533 0.000000 46 H 8.370984 8.092525 4.774354 7.764049 4.281443 47 H 13.082160 11.136241 4.693235 11.498765 2.449257 48 H 10.394280 10.294810 6.323544 9.404078 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251787120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853578259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2407 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 755. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000003176 -0.000001999 2 9 0.000000390 -0.000003545 -0.000000881 3 9 0.000000189 -0.000000194 -0.000000686 4 8 -0.000000279 0.000001426 0.000000647 5 7 -0.000000634 -0.000001751 0.000003149 6 7 0.000000247 0.000000211 -0.000001396 7 7 -0.000001091 -0.000000495 0.000003751 8 7 -0.000001340 -0.000002700 0.000005004 9 7 -0.000000441 0.000005171 0.000000613 10 6 0.000000008 -0.000000328 0.000000009 11 6 0.000000500 -0.000000712 -0.000001923 12 6 -0.000000236 -0.000001920 0.000001322 13 6 0.000000066 -0.000000287 -0.000000172 14 6 0.000000704 0.000001044 -0.000003206 15 6 0.000000554 -0.000001155 -0.000001841 16 6 0.000000243 -0.000001864 -0.000000704 17 6 -0.000000084 0.000001349 0.000000087 18 6 0.000000304 -0.000000534 -0.000001348 19 6 0.000000300 -0.000001909 -0.000000818 20 6 -0.000000037 0.000001415 -0.000000085 21 6 -0.000000664 -0.000002955 0.000003754 22 6 0.000000526 -0.000002620 -0.000001631 23 6 0.000000112 -0.000000238 -0.000000492 24 6 0.000000214 0.000000641 -0.000000938 25 6 -0.000000886 -0.000000254 0.000005519 26 6 0.000000234 -0.000000051 -0.000000954 27 6 -0.000000019 0.000002506 -0.000000494 28 6 0.000000073 0.000001115 -0.000000567 29 6 -0.000000178 0.000003684 -0.000000101 30 6 -0.000000150 0.000002977 -0.000000117 31 6 -0.000000196 0.000004286 0.000000214 32 1 0.000000693 -0.000001907 -0.000002478 33 1 -0.000000305 -0.000001659 0.000001671 34 1 0.000000012 -0.000003281 0.000000762 35 1 0.000000510 0.000002252 -0.000002655 36 1 0.000000722 0.000001324 -0.000003312 37 1 0.000001049 0.000000736 -0.000004558 38 1 -0.000000504 0.000001475 0.000001922 39 1 -0.000000226 0.000002606 0.000000407 40 1 0.000000441 -0.000003179 -0.000001159 41 1 -0.000000171 0.000002697 0.000000118 42 1 -0.000000485 -0.000004390 0.000003053 43 1 0.000000583 -0.000003439 -0.000001663 44 1 -0.000001536 0.000000370 0.000006304 45 1 0.000000387 -0.000001501 -0.000001308 46 1 -0.000000045 0.000003024 -0.000000454 47 1 0.000000124 0.000000591 -0.000000608 48 1 -0.000000315 0.000005145 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000035 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= 3.14D-11 DEPred=-2.59D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00127 0.00245 0.00343 0.00365 0.00608 Eigenvalues --- 0.00771 0.00971 0.01388 0.01412 0.01595 Eigenvalues --- 0.01728 0.01853 0.01926 0.02108 0.02119 Eigenvalues --- 0.02179 0.02185 0.02193 0.02224 0.02229 Eigenvalues --- 0.02230 0.02244 0.02255 0.02263 0.02285 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02425 Eigenvalues --- 0.02504 0.02537 0.02902 0.03261 0.04032 Eigenvalues --- 0.04942 0.05151 0.05256 0.05504 0.05665 Eigenvalues --- 0.05743 0.05812 0.05954 0.06203 0.06583 Eigenvalues --- 0.07724 0.08132 0.08577 0.09266 0.12522 Eigenvalues --- 0.15103 0.15364 0.15574 0.15968 0.15981 Eigenvalues --- 0.15998 0.16001 0.16001 0.16002 0.16005 Eigenvalues --- 0.16015 0.16035 0.16058 0.16710 0.17016 Eigenvalues --- 0.17818 0.19207 0.20082 0.21998 0.22040 Eigenvalues --- 0.22687 0.23026 0.23283 0.23911 0.24091 Eigenvalues --- 0.24230 0.24514 0.24717 0.24990 0.25038 Eigenvalues --- 0.25067 0.25425 0.25896 0.26516 0.27750 Eigenvalues --- 0.28210 0.29202 0.29557 0.30185 0.31576 Eigenvalues --- 0.32822 0.33470 0.33830 0.34640 0.34955 Eigenvalues --- 0.34977 0.35016 0.35133 0.35330 0.35796 Eigenvalues --- 0.35927 0.35935 0.35963 0.36017 0.36064 Eigenvalues --- 0.36150 0.36264 0.36377 0.36496 0.36563 Eigenvalues --- 0.37121 0.41334 0.42136 0.42904 0.43134 Eigenvalues --- 0.43510 0.44647 0.45942 0.46007 0.47047 Eigenvalues --- 0.47164 0.47408 0.47978 0.48168 0.48335 Eigenvalues --- 0.48639 0.49578 0.50087 0.50564 0.52509 Eigenvalues --- 0.53440 0.53683 0.55764 0.57394 0.61202 Eigenvalues --- 0.64557 0.65299 1.28322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.11228168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94891 0.05109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 -0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 -0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 -0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 -0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 -0.00000 0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 -0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 -0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 -0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 -0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88444 0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 -0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 -0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 -0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 0.00000 -0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 -0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 -0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 -0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 -0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 -0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 -0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 -0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 0.00000 -0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 -0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.707559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570499 2.601823 2 9 0 -3.556455 -0.945761 1.733657 3 9 0 -6.924674 -0.955657 -1.506388 4 8 0 -0.782368 0.315550 -1.214382 5 7 0 -2.183193 1.986168 0.810100 6 7 0 1.563177 -1.044155 0.236813 7 7 0 -1.974625 2.727571 -0.298782 8 7 0 -3.796983 3.457331 0.804341 9 7 0 8.658707 0.774862 -1.744832 10 6 0 -1.502786 -0.184661 -0.115628 11 6 0 -0.864155 -1.546700 0.272600 12 6 0 -1.375820 0.813211 1.054995 13 6 0 -2.968340 -0.395538 -0.486549 14 6 0 -0.773671 -2.474246 -0.935798 15 6 0 0.491474 -1.365342 0.888591 16 6 0 -3.929329 -0.768458 0.445787 17 6 0 -3.407585 -0.220034 -1.795905 18 6 0 2.655856 -0.935370 1.065366 19 6 0 -5.260857 -0.963158 0.138692 20 6 0 -4.734911 -0.405256 -2.157411 21 6 0 -3.278570 2.424590 1.443631 22 6 0 2.396177 -1.184057 2.385800 23 6 0 -5.638403 -0.773935 -1.178606 24 6 0 3.952386 -0.572936 0.483675 25 6 0 -2.967413 3.596913 -0.254028 26 6 0 5.120585 -0.540754 1.252544 27 6 0 4.028791 -0.250287 -0.875037 28 6 0 6.331270 -0.193768 0.685550 29 6 0 5.234915 0.097376 -1.453362 30 6 0 6.394921 0.127958 -0.674330 31 6 0 7.643812 0.485036 -1.264969 32 1 0 -1.519383 -1.987157 1.024910 33 1 0 -0.332472 1.112529 1.137384 34 1 0 -1.699290 0.378650 1.995721 35 1 0 -0.097709 -2.051123 -1.674385 36 1 0 -1.754209 -2.608774 -1.389376 37 1 0 -0.395087 -3.448616 -0.632403 38 1 0 -1.020621 1.253166 -1.304467 39 1 0 -2.679144 0.062828 -2.540884 40 1 0 -5.972218 -1.247829 0.898224 41 1 0 -5.068745 -0.268235 -3.174902 42 1 0 -3.646983 1.972237 2.349089 43 1 0 3.070681 -1.162166 3.224198 44 1 0 -3.088515 4.355635 -1.008774 45 1 0 5.089017 -0.794069 2.302680 46 1 0 3.126114 -0.275686 -1.466808 47 1 0 7.228942 -0.172646 1.286112 48 1 0 5.285618 0.346078 -2.503495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522099 4.239977 6.279265 0.000000 5 N 4.942333 3.366752 6.041697 2.975198 0.000000 6 N 2.557715 5.334872 8.665461 3.075118 4.852505 7 N 5.854573 4.486242 6.287088 2.842119 1.350110 8 N 7.009102 4.506517 5.881869 4.799368 2.183729 9 N 9.329630 12.816810 15.680987 9.467114 11.204541 10 C 3.788356 2.866477 5.650268 1.405870 2.456099 11 C 2.830360 3.121585 6.343818 2.384487 3.809189 12 C 3.544993 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953964 4.148029 6.361331 2.803685 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208517 1.352435 3.580241 3.719489 3.281720 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248163 9.919723 4.310851 5.658352 19 C 6.518450 2.334353 2.339794 4.850027 4.315244 20 C 7.350028 4.101380 2.349858 4.126920 4.586535 21 C 5.786237 3.394201 5.781242 4.212375 1.339189 22 C 1.710787 5.992988 10.103444 5.031230 5.788245 23 C 7.460360 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621296 11.064234 5.107906 6.655892 25 C 6.973532 4.993371 6.160699 4.057591 2.083716 26 C 4.694501 8.699801 12.364147 6.454753 7.741206 27 C 4.962212 8.051393 10.994296 4.856189 6.813968 28 C 6.065377 9.971516 13.457530 7.380581 8.789977 29 C 6.276754 9.409220 12.205217 6.025978 7.982426 30 C 6.749416 10.294716 13.389480 7.200023 8.901714 31 C 8.172472 11.682676 14.641539 8.428035 10.155261 32 H 2.789562 2.395097 6.057114 3.295464 4.034117 33 H 3.240570 3.871197 7.397571 2.523566 2.072565 34 H 3.183485 2.296041 6.430380 3.339085 2.055231 35 H 4.384617 4.979910 6.916337 2.506293 5.178960 36 H 4.821521 3.970773 5.429567 3.086547 5.112262 37 H 3.909514 4.675122 7.043735 3.828529 5.900425 38 H 5.132728 4.527244 6.306942 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328355 3.895421 40 H 6.936099 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647359 2.983566 5.846412 4.863020 2.123997 43 H 2.443171 6.796137 11.060209 6.060579 6.583545 44 H 7.927237 5.987044 6.570659 4.656487 3.121263 45 H 4.424296 8.665505 12.604122 6.933551 7.927329 46 H 4.889412 7.439671 10.073841 3.960998 6.203953 47 H 6.763422 10.822329 14.447700 8.406657 9.668265 48 H 7.096961 9.889619 12.319902 6.203483 8.333843 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022591 2.251759 0.000000 9 N 7.588299 10.907423 12.993773 0.000000 10 C 3.203604 2.955887 4.401566 10.335905 0.000000 11 C 2.479068 4.452977 5.824478 10.007227 1.553616 12 C 3.571685 2.419928 3.593915 10.417880 1.543447 13 C 4.634502 3.282763 4.147003 11.753355 1.526401 14 C 2.980106 5.376521 6.881286 10.009046 2.538993 15 C 1.294806 4.923762 6.454156 8.844156 2.525774 16 C 5.503390 4.073999 4.243038 12.870094 2.558148 17 C 5.433194 3.603210 4.520610 12.107346 2.540244 18 C 1.375602 6.059653 7.810447 6.845168 4.387781 19 C 6.825220 4.961067 4.703906 14.153538 3.846275 20 C 6.768044 4.570371 4.956941 13.451837 3.829383 21 C 6.077098 2.197288 1.320604 12.465412 3.520353 22 C 2.309027 6.450715 7.899286 7.753630 4.738971 23 C 7.344330 5.143724 5.022600 14.391898 4.310510 24 C 2.447715 6.828985 8.740629 5.378872 5.501711 25 C 6.504359 1.320374 1.351967 12.056249 4.057658 26 C 3.733668 7.964331 9.783077 4.820105 6.772573 27 C 2.818809 6.726121 8.820968 4.821162 5.583847 28 C 4.864075 8.859515 10.766900 3.501709 7.874922 29 C 4.200172 7.760699 9.897560 3.502327 6.875005 30 C 5.054679 8.772019 10.823405 2.586346 7.923614 31 C 6.447316 9.923547 12.000348 1.159432 9.242820 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009286 2.714332 4.196647 9.447883 2.149971 34 H 3.970116 3.295145 3.911263 11.019838 2.194021 35 H 2.724924 5.315168 7.083203 9.201412 2.808495 36 H 4.012179 5.451106 6.766310 10.954642 2.749904 37 H 3.220523 6.383692 7.831298 10.052187 3.485320 38 H 3.785399 2.023708 4.124755 9.701138 1.926958 39 H 5.190213 3.553059 4.895176 11.388045 2.706831 40 H 7.567109 5.763452 5.184495 15.004699 4.704684 41 H 7.498283 5.178851 5.597464 13.841102 4.699171 42 H 6.380134 3.221574 2.148080 13.023975 3.914668 43 H 3.348277 7.279873 8.623240 7.724595 5.746874 44 H 7.235155 2.096529 2.143890 12.302884 4.891475 45 H 4.094129 8.310510 9.963955 5.620195 7.047798 46 H 2.436317 6.033354 8.186745 5.638310 4.822933 47 H 5.827645 9.778997 11.618083 3.482617 8.843534 48 H 4.826863 7.952571 10.154571 3.483842 7.215679 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844043 4.482839 17 C 3.536635 3.650108 1.392175 3.571941 4.870411 18 C 3.659602 4.394549 5.859304 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855178 5.814930 20 C 4.710690 4.804967 2.431594 4.632978 6.124948 21 C 4.792897 2.523497 3.431465 5.994564 5.374466 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784126 5.159034 6.496034 24 C 4.918521 5.535123 6.990656 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638940 8.275038 6.577954 4.716045 27 C 5.190248 5.836597 7.009413 5.292761 4.106865 28 C 7.333151 7.781370 9.375355 7.636068 5.959616 29 C 6.548328 7.106764 8.274727 6.556235 5.488581 30 C 7.509684 7.990279 9.379765 7.630763 6.286761 31 C 8.881304 9.318995 10.677037 8.928589 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623096 34 H 2.715432 1.085561 2.893358 4.193994 3.011095 35 H 2.152355 4.157823 3.520290 1.086954 2.717771 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555823 4.884034 40 H 5.154904 5.039776 3.415740 5.647356 6.464767 41 H 5.585545 5.718326 3.413964 5.322380 6.973640 42 H 4.943567 2.859407 3.756029 6.230379 5.513558 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211872 7.010413 45 H 6.334662 6.777476 8.535785 6.905203 4.843903 46 H 4.534673 5.273764 6.173949 4.508210 3.698186 47 H 8.271243 8.664136 10.352612 8.618356 6.853760 48 H 7.007783 7.566757 8.529121 6.864903 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742692 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408040 4.183930 6.830069 4.136322 4.805878 22 C 6.629359 7.218008 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712989 1.466531 9.227954 9.081442 25 C 4.524543 4.140074 7.341904 5.119410 4.771192 26 C 9.088655 9.062317 2.503127 10.449566 10.429620 27 C 8.083610 7.493236 2.473752 9.371946 8.858384 28 C 10.279477 10.050054 3.768673 11.630495 11.427489 29 C 9.398926 8.655108 3.749947 10.668674 10.007286 30 C 10.423453 9.872596 4.258852 11.734935 11.240864 31 C 11.765862 11.086585 5.685746 13.061317 12.442743 32 H 2.761965 3.826882 4.305870 3.979017 4.792619 33 H 4.117499 4.453788 3.623422 5.440114 5.704456 34 H 2.948089 4.201561 4.643222 4.234828 5.203654 35 H 4.563077 3.784565 4.041443 5.579338 4.944273 36 H 3.389061 2.933428 5.317398 4.164087 3.785492 37 H 4.564713 4.566467 4.301985 5.517953 5.515592 38 H 3.951068 2.847705 4.891041 4.997439 4.156180 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348685 4.695140 7.058889 4.013351 5.210049 43 H 7.541533 8.249665 2.209994 8.886759 9.511146 44 H 5.392499 4.653829 8.080507 5.858780 5.166825 45 H 9.207566 9.450934 2.733346 10.575033 10.795978 46 H 7.326671 6.542218 2.658614 8.566885 7.892365 47 H 11.205720 11.074149 4.641507 12.567281 12.451737 48 H 9.739390 8.740306 4.614599 10.950954 10.054615 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761879 8.799299 0.000000 24 C 7.886280 2.532456 9.735852 0.000000 25 C 2.086434 7.654702 5.205127 8.112673 0.000000 26 C 8.909298 3.020018 11.032710 1.398887 9.209005 27 C 8.119650 3.764361 9.686124 1.398585 8.008337 28 C 9.988969 4.399600 12.127849 2.417356 10.085513 29 C 9.289130 4.943650 10.911632 2.417915 8.997964 30 C 10.165467 5.203435 12.077607 2.792527 9.993178 31 C 11.419142 6.606940 13.342027 4.219441 11.104227 32 H 4.767974 4.222393 4.826356 5.677431 5.908833 33 H 3.239566 3.778674 6.088962 4.650606 3.879576 34 H 2.642878 4.400802 5.188585 5.927330 4.126346 35 H 6.314421 4.843179 5.707564 4.821363 6.492528 36 H 5.973639 5.788565 4.300932 6.341782 6.424285 37 H 6.864324 4.693499 5.911397 5.330637 7.509960 38 H 3.744678 5.588617 5.044689 5.591324 3.222820 39 H 4.670502 7.182327 3.363508 7.316376 4.219309 40 H 4.586924 8.499823 2.156208 9.956159 5.816190 41 H 5.637985 9.353352 2.136689 9.739551 5.280764 42 H 1.077129 6.817868 4.894062 8.228493 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438334 44 H 3.127194 8.502539 5.730904 8.723102 1.077017 45 H 9.006345 2.722202 11.278177 2.156294 9.524890 46 H 7.535391 4.024989 8.783397 2.139035 7.321129 47 H 10.824891 5.058447 13.115066 3.397051 10.979402 48 H 9.656363 5.881785 11.060922 3.397835 9.150986 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699337 4.992767 6.805587 6.224010 7.036300 34 H 6.921583 6.437990 8.156843 7.749741 8.526915 35 H 6.170796 4.572742 7.095832 5.753415 6.921182 36 H 7.649788 6.266585 8.689796 7.495012 8.626084 37 H 6.513933 5.464327 7.587813 6.704100 7.674494 38 H 6.889911 5.285957 7.752682 6.363156 7.526847 39 H 8.694262 6.918777 9.574094 7.988507 9.264283 40 H 11.120962 10.205867 12.350388 11.529934 12.542402 41 H 11.113010 9.383755 12.036153 10.452884 11.739910 42 H 9.186283 8.616967 10.345263 9.841843 10.648112 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822297 8.478706 10.597176 9.360017 10.388487 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353810 3.321063 0.000000 34 H 9.896310 2.563568 1.772995 0.000000 35 H 8.156646 3.051466 4.239087 4.683859 0.000000 36 H 9.894945 2.504062 4.717409 4.515152 1.770931 37 H 8.972048 2.479232 4.892863 4.822442 1.768374 38 H 8.698504 4.021748 2.540859 3.480893 3.450642 39 H 10.410074 4.273450 4.487583 4.651951 3.447233 40 H 13.895269 4.515572 6.118433 4.701899 6.463239 41 H 12.877281 5.761170 6.552450 6.205404 5.490122 42 H 11.948022 4.685822 3.632260 2.541240 6.706200 43 H 6.616601 5.156178 4.594614 5.160997 5.901276 44 H 11.411836 6.843176 4.766498 5.174297 7.101726 45 H 4.570689 6.835723 5.863921 6.895694 6.655776 46 H 4.585742 5.542421 4.546512 5.975097 3.686231 47 H 2.666960 8.938338 7.671296 8.973338 8.122379 48 H 2.667270 8.012595 6.738426 8.308607 5.950984 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052693 4.603200 2.386699 0.000000 40 H 4.987673 6.187946 5.968680 4.938585 0.000000 41 H 4.433100 6.198564 4.711741 2.494348 4.285583 42 H 6.208412 6.989261 4.556679 5.338015 4.228540 43 H 6.830615 5.666813 6.563642 8.233910 9.337640 44 H 7.101284 8.264535 3.740178 4.576368 6.584163 45 H 7.984621 6.762893 7.384467 9.194493 11.159270 46 H 5.409884 4.812751 4.422573 5.913480 9.450824 47 H 9.684522 8.516953 8.763523 10.624101 13.250551 48 H 7.715672 7.083156 6.482988 7.969885 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.392202 7.464403 0.000000 44 H 5.476641 4.155445 9.289773 0.000000 45 H 11.552512 9.163640 2.249082 10.215537 0.000000 46 H 8.370982 8.092532 4.774354 7.764054 4.281442 47 H 13.082159 11.136256 4.693236 11.498772 2.449257 48 H 10.394278 10.294821 6.323544 9.404087 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253685751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855476760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 510. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 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 0.000000836 -0.000003510 -0.000002086 2 9 0.000000412 -0.000003502 -0.000000904 3 9 0.000000193 -0.000000190 -0.000000666 4 8 -0.000000157 0.000001311 0.000000624 5 7 -0.000000676 -0.000001807 0.000002854 6 7 0.000000474 0.000000198 -0.000001583 7 7 -0.000000709 0.000000034 0.000004406 8 7 -0.000000861 -0.000001853 0.000005564 9 7 -0.000000466 0.000005259 0.000000602 10 6 0.000000057 -0.000000289 -0.000000023 11 6 0.000000401 -0.000000576 -0.000002002 12 6 -0.000000277 -0.000001823 0.000001337 13 6 0.000000026 -0.000000368 -0.000000158 14 6 0.000000713 0.000000999 -0.000003224 15 6 0.000000316 -0.000000977 -0.000001617 16 6 0.000000181 -0.000001945 -0.000000686 17 6 -0.000000079 0.000001336 0.000000081 18 6 0.000000386 -0.000000729 -0.000001134 19 6 0.000000363 -0.000001879 -0.000000809 20 6 -0.000000087 0.000001399 -0.000000086 21 6 -0.000000771 -0.000003262 0.000003585 22 6 0.000000442 -0.000002331 -0.000001680 23 6 0.000000109 -0.000000227 -0.000000536 24 6 0.000000249 0.000000613 -0.000000907 25 6 -0.000001563 -0.000001179 0.000004762 26 6 0.000000158 -0.000000075 -0.000000966 27 6 -0.000000040 0.000002489 -0.000000457 28 6 0.000000051 0.000001076 -0.000000378 29 6 -0.000000320 0.000003704 -0.000000205 30 6 -0.000000208 0.000003031 -0.000000110 31 6 0.000000008 0.000004178 0.000000163 32 1 0.000000688 -0.000001909 -0.000002475 33 1 -0.000000323 -0.000001685 0.000001719 34 1 -0.000000024 -0.000003307 0.000000772 35 1 0.000000534 0.000002263 -0.000002678 36 1 0.000000727 0.000001343 -0.000003300 37 1 0.000001048 0.000000729 -0.000004551 38 1 -0.000000554 0.000001439 0.000001939 39 1 -0.000000237 0.000002600 0.000000409 40 1 0.000000431 -0.000003173 -0.000001161 41 1 -0.000000159 0.000002693 0.000000113 42 1 -0.000000501 -0.000004401 0.000003086 43 1 0.000000519 -0.000003401 -0.000001740 44 1 -0.000001522 0.000000412 0.000006323 45 1 0.000000404 -0.000001492 -0.000001347 46 1 -0.000000038 0.000003024 -0.000000476 47 1 0.000000147 0.000000595 -0.000000609 48 1 -0.000000302 0.000005163 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001894 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 0.000000061 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= -2.64D-11 DEPred=-4.71D-12 R= 5.60D+00 Trust test= 5.60D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00138 0.00256 0.00353 0.00394 0.00606 Eigenvalues --- 0.00773 0.00978 0.01387 0.01405 0.01593 Eigenvalues --- 0.01720 0.01853 0.01933 0.02109 0.02120 Eigenvalues --- 0.02179 0.02185 0.02191 0.02223 0.02229 Eigenvalues --- 0.02230 0.02246 0.02255 0.02264 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02424 Eigenvalues --- 0.02501 0.02537 0.03060 0.03187 0.04003 Eigenvalues --- 0.04948 0.05151 0.05257 0.05499 0.05667 Eigenvalues --- 0.05743 0.05839 0.05948 0.06191 0.06519 Eigenvalues --- 0.07716 0.08097 0.08560 0.09250 0.12512 Eigenvalues --- 0.14992 0.15353 0.15570 0.15963 0.15976 Eigenvalues --- 0.15996 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16018 0.16036 0.16058 0.16701 0.17001 Eigenvalues --- 0.17805 0.19260 0.19887 0.22017 0.22043 Eigenvalues --- 0.22677 0.22953 0.23288 0.23923 0.24069 Eigenvalues --- 0.24209 0.24526 0.24717 0.25010 0.25031 Eigenvalues --- 0.25081 0.25311 0.25871 0.26560 0.27675 Eigenvalues --- 0.28240 0.29155 0.29523 0.30221 0.31499 Eigenvalues --- 0.32791 0.33450 0.33845 0.34805 0.34962 Eigenvalues --- 0.34980 0.35012 0.35122 0.35341 0.35804 Eigenvalues --- 0.35922 0.35935 0.35974 0.36016 0.36065 Eigenvalues --- 0.36150 0.36273 0.36380 0.36504 0.36551 Eigenvalues --- 0.37138 0.41268 0.42153 0.42902 0.43150 Eigenvalues --- 0.43531 0.44609 0.45933 0.45997 0.47048 Eigenvalues --- 0.47181 0.47408 0.47993 0.48186 0.48316 Eigenvalues --- 0.48653 0.49510 0.50120 0.50691 0.52470 Eigenvalues --- 0.53453 0.53684 0.55785 0.57411 0.61118 Eigenvalues --- 0.64613 0.65317 1.28284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.94208762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38017169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 -0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88444 -0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 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A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 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0.00000 0.00000 0.00273 D104 -3.13252 -0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 0.00000 0.00000 -0.00000 -0.00000 -0.00485 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D121 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.311596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743664 -1.570537 2.601816 2 9 0 -3.556448 -0.945738 1.733665 3 9 0 -6.924685 -0.955647 -1.506362 4 8 0 -0.782368 0.315528 -1.214398 5 7 0 -2.183169 1.986169 0.810083 6 7 0 1.563171 -1.044163 0.236813 7 7 0 -1.974606 2.727562 -0.298807 8 7 0 -3.796943 3.457350 0.804334 9 7 0 8.658690 0.774920 -1.744811 10 6 0 -1.502784 -0.184671 -0.115638 11 6 0 -0.864161 -1.546712 0.272595 12 6 0 -1.375804 0.813208 1.054978 13 6 0 -2.968342 -0.395542 -0.486549 14 6 0 -0.773679 -2.474262 -0.935799 15 6 0 0.491469 -1.365359 0.888587 16 6 0 -3.929328 -0.768446 0.445795 17 6 0 -3.407592 -0.220050 -1.795905 18 6 0 2.655850 -0.935384 1.065366 19 6 0 -5.260859 -0.963140 0.138709 20 6 0 -4.734921 -0.405268 -2.157403 21 6 0 -3.278535 2.424608 1.443623 22 6 0 2.396172 -1.184085 2.385798 23 6 0 -5.638410 -0.773930 -1.178588 24 6 0 3.952379 -0.572938 0.483680 25 6 0 -2.967388 3.596911 -0.254051 26 6 0 5.120580 -0.540773 1.252545 27 6 0 4.028778 -0.250258 -0.875025 28 6 0 6.331262 -0.193772 0.685556 29 6 0 5.234901 0.097420 -1.453346 30 6 0 6.394909 0.127986 -0.674317 31 6 0 7.643797 0.485078 -1.264951 32 1 0 -1.519392 -1.987163 1.024906 33 1 0 -0.332453 1.112518 1.137359 34 1 0 -1.699270 0.378654 1.995710 35 1 0 -0.097712 -2.051147 -1.674386 36 1 0 -1.754217 -2.608785 -1.389380 37 1 0 -0.395104 -3.448634 -0.632400 38 1 0 -1.020617 1.253144 -1.304490 39 1 0 -2.679153 0.062799 -2.540891 40 1 0 -5.972218 -1.247799 0.898248 41 1 0 -5.068759 -0.268257 -3.174893 42 1 0 -3.646940 1.972265 2.349091 43 1 0 3.070676 -1.162199 3.224196 44 1 0 -3.088492 4.355629 -1.008801 45 1 0 5.089015 -0.794113 2.302675 46 1 0 3.126099 -0.275644 -1.466794 47 1 0 7.228937 -0.172664 1.286115 48 1 0 5.285600 0.346147 -2.503474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431142 0.000000 3 F 8.721169 4.673638 0.000000 4 O 4.522114 4.239975 6.279266 0.000000 5 N 4.942350 3.366746 6.041702 2.975199 0.000000 6 N 2.557715 5.334862 8.665460 3.075115 4.852486 7 N 5.854593 4.486234 6.287089 2.842120 1.350110 8 N 7.009116 4.506515 5.881890 4.799374 2.183729 9 N 9.329630 12.816788 15.680985 9.467099 11.204487 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343816 2.384487 3.809190 12 C 3.545009 2.882658 6.362342 2.397899 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823172 14 C 3.953957 4.148039 6.361336 2.803680 4.993017 15 C 1.743805 4.156425 7.804036 2.978354 4.288659 16 C 5.208515 1.352435 3.580241 3.719489 3.281720 17 C 6.196506 3.606473 3.604841 2.741677 3.627366 18 C 2.533882 6.248150 9.919720 4.310853 5.658335 19 C 6.518444 2.334353 2.339793 4.850028 4.315245 20 C 7.350028 4.101380 2.349859 4.126921 4.586544 21 C 5.786249 3.394199 5.781258 4.212380 1.339189 22 C 1.710787 5.992977 10.103438 5.031239 5.788243 23 C 7.460356 3.584035 1.339761 4.976881 4.848881 24 C 3.972098 7.621281 11.064232 5.107903 6.655863 25 C 6.973551 4.993363 6.160703 4.057593 2.083715 26 C 4.694501 8.699787 12.364145 6.454755 7.741186 27 C 4.962212 8.051374 10.994294 4.856173 6.813919 28 C 6.065377 9.971499 13.457529 7.380579 8.789949 29 C 6.276754 9.409199 12.205215 6.025960 7.982371 30 C 6.749415 10.294696 13.389479 7.200012 8.901670 31 C 8.172472 11.682655 14.641538 8.428023 10.155211 32 H 2.789560 2.395099 6.057106 3.295463 4.034119 33 H 3.240594 3.871194 7.397573 2.523565 2.072565 34 H 3.183495 2.296039 6.430383 3.339085 2.055231 35 H 4.384610 4.979919 6.916351 2.506291 5.178961 36 H 4.821516 3.970790 5.429575 3.086537 5.112264 37 H 3.909501 4.675131 7.043736 3.828526 5.900426 38 H 5.132747 4.527241 6.306942 0.971598 2.521958 39 H 6.389906 4.478686 4.486872 2.328357 3.895431 40 H 6.936092 2.573928 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588622 4.749473 5.411941 42 H 5.647364 2.983569 5.846434 4.863024 2.123997 43 H 2.443170 6.796124 11.060202 6.060590 6.583544 44 H 7.927258 5.987036 6.570662 4.656489 3.121263 45 H 4.424296 8.665494 12.604120 6.933560 7.927324 46 H 4.889411 7.439651 10.073838 3.960973 6.203894 47 H 6.763423 10.822313 14.447698 8.406658 9.668242 48 H 7.096961 9.889597 12.319901 6.203458 8.333778 6 7 8 9 10 6 N 0.000000 7 N 5.198911 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588299 10.907371 12.993705 0.000000 10 C 3.203597 2.955887 4.401571 10.335888 0.000000 11 C 2.479068 4.452977 5.824482 10.007227 1.553615 12 C 3.571666 2.419928 3.593915 10.417838 1.543447 13 C 4.634498 3.282763 4.147015 11.753343 1.526402 14 C 2.980113 5.376519 6.881294 10.009060 2.538993 15 C 1.294806 4.923762 6.454153 8.844156 2.525775 16 C 5.503385 4.073996 4.243045 12.870079 2.558147 17 C 5.433193 3.603216 4.520631 12.107342 2.540244 18 C 1.375602 6.059643 7.810428 6.845168 4.387776 19 C 6.825216 4.961064 4.703918 14.153528 3.846275 20 C 6.768044 4.570377 4.956966 13.451836 3.829383 21 C 6.077078 2.197288 1.320604 12.465349 3.520358 22 C 2.309027 6.450720 7.899279 7.753630 4.738973 23 C 7.344329 5.143726 5.022620 14.391894 4.310510 24 C 2.447715 6.828963 8.740596 5.378872 5.501702 25 C 6.504344 1.320374 1.351967 12.056190 4.057658 26 C 3.733667 7.964319 9.783051 4.820106 6.772568 27 C 2.818809 6.726074 8.820913 4.821162 5.583829 28 C 4.864075 8.859493 10.766863 3.501710 7.874914 29 C 4.200172 7.760644 9.897497 3.502327 6.874986 30 C 5.054679 8.771978 10.823351 2.586346 7.923600 31 C 6.447316 9.923500 12.000286 1.159432 9.242804 32 H 3.318514 4.918136 5.905812 10.903843 2.133095 33 H 3.009261 2.714333 4.196645 9.447832 2.149970 34 H 3.970095 3.295145 3.911263 11.019794 2.194022 35 H 2.724927 5.315168 7.083213 9.201424 2.808497 36 H 4.012183 5.451102 6.766321 10.954654 2.749903 37 H 3.220536 6.383691 7.831304 10.052217 3.485320 38 H 3.785393 2.023710 4.124760 9.701112 1.926957 39 H 5.190214 3.553068 4.895198 11.388044 2.706832 40 H 7.567104 5.763448 5.184503 15.004687 4.704684 41 H 7.498285 5.178859 5.597492 13.841106 4.699171 42 H 6.380112 3.221573 2.148081 13.023909 3.914673 43 H 3.348277 7.279881 8.623233 7.724595 5.746876 44 H 7.235142 2.096529 2.143890 12.302824 4.891475 45 H 4.094128 8.310514 9.963945 5.620195 7.047799 46 H 2.436317 6.033294 8.186683 5.638311 4.822909 47 H 5.827645 9.778982 11.618052 3.482618 8.843529 48 H 4.826863 7.952502 10.154495 3.483842 7.215656 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515764 2.524591 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874117 3.847315 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844051 4.482835 17 C 3.536632 3.650112 1.392175 3.571939 4.870411 18 C 3.659602 4.394533 5.859301 4.258460 2.213747 19 C 4.437278 4.369052 2.443102 4.855186 5.814926 20 C 4.710686 4.804971 2.431594 4.632978 6.124947 21 C 4.792900 2.523497 3.431476 5.994571 5.374462 22 C 3.902165 4.470801 6.135975 4.769226 2.429484 23 C 5.049414 5.067311 2.784127 5.159039 6.496031 24 C 4.918521 5.535098 6.990650 5.288249 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147303 6.638923 8.275035 6.577957 4.716045 27 C 5.190248 5.836555 7.009402 5.292777 4.106865 28 C 7.333150 7.781346 9.375349 7.636074 5.959616 29 C 6.548328 7.106719 8.274714 6.556252 5.488581 30 C 7.509684 7.990242 9.379755 7.630775 6.286760 31 C 8.881305 9.318956 10.677027 8.928603 7.695300 32 H 1.090549 2.804211 2.630059 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166252 2.623091 34 H 2.715431 1.085561 2.893360 4.193995 3.011086 35 H 2.152355 4.157821 3.520299 1.086954 2.717769 36 H 2.163876 4.222336 2.680979 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753728 3.735311 39 H 3.714892 3.897706 2.124624 3.555816 4.884035 40 H 5.154904 5.039775 3.415740 5.647366 6.464763 41 H 5.585541 5.718330 3.413964 5.322379 6.973639 42 H 4.943571 2.859406 3.756043 6.230388 5.513550 43 H 4.933836 5.327187 7.129315 5.814304 3.485491 44 H 6.436400 4.443111 4.781297 7.211872 7.010414 45 H 6.334661 6.777470 8.535785 6.905201 4.843903 46 H 4.534673 5.273714 6.173934 4.508231 3.698186 47 H 8.271243 8.664117 10.352608 8.618359 6.853760 48 H 7.007784 7.566705 8.529106 6.864924 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616367 6.742693 0.000000 19 C 1.380283 2.780200 7.970806 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408047 4.183947 6.830047 4.136332 4.805897 22 C 6.629352 7.218010 1.368512 7.983003 8.491155 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884222 7.712989 1.466531 9.227947 9.081443 25 C 4.524540 4.140083 7.341892 5.119408 4.771201 26 C 9.088647 9.062319 2.503127 10.449559 10.429621 27 C 8.083597 7.493232 2.473752 9.371937 8.858383 28 C 10.279467 10.050055 3.768673 11.630487 11.427491 29 C 9.398912 8.655103 3.749947 10.668664 10.007284 30 C 10.423441 9.872594 4.258851 11.734926 11.240864 31 C 11.765849 11.086582 5.685746 13.061307 12.442743 32 H 2.761961 3.826873 4.305871 3.979012 4.792610 33 H 4.117499 4.453790 3.623402 5.440114 5.704459 34 H 2.948090 4.201565 4.643200 4.234829 5.203658 35 H 4.563088 3.784572 4.041444 5.579351 4.944283 36 H 3.389074 2.933422 5.317400 4.164101 3.785490 37 H 4.564718 4.566463 4.301995 5.517957 5.515589 38 H 3.951066 2.847707 4.891042 4.997438 4.156182 39 H 3.342783 1.079644 6.516420 3.859794 2.142973 40 H 2.146600 3.859020 8.635340 1.078871 3.402612 41 H 3.828561 2.159493 8.837107 3.391125 1.079587 42 H 3.348698 4.695159 7.058863 4.013368 5.210072 43 H 7.541525 8.249667 2.209993 8.886750 9.511146 44 H 5.392495 4.653836 8.080499 5.858777 5.166833 45 H 9.207560 9.450938 2.733346 10.575027 10.795981 46 H 7.326657 6.542210 2.658614 8.566875 7.892362 47 H 11.205711 11.074151 4.641507 12.567274 12.451739 48 H 9.739374 8.740298 4.614599 10.950943 10.054613 21 22 23 24 25 21 C 0.000000 22 C 6.790629 0.000000 23 C 4.761895 8.799295 0.000000 24 C 7.886246 2.532456 9.735849 0.000000 25 C 2.086434 7.654705 5.205130 8.112648 0.000000 26 C 8.909271 3.020018 11.032708 1.398886 9.208990 27 C 8.119597 3.764360 9.686120 1.398585 8.008288 28 C 9.988933 4.399600 12.127847 2.417355 10.085487 29 C 9.289070 4.943649 10.911628 2.417915 8.997905 30 C 10.165415 5.203435 12.077604 2.792527 9.993132 31 C 11.419084 6.606940 13.342024 4.219441 11.104174 32 H 4.767979 4.222393 4.826348 5.677432 5.908833 33 H 3.239564 3.778674 6.088963 4.650574 3.879577 34 H 2.642877 4.400792 5.188588 5.927301 4.126345 35 H 6.314427 4.843175 5.707577 4.821367 6.492531 36 H 5.973649 5.788564 4.300939 6.341787 6.424284 37 H 6.864329 4.693498 5.911398 5.330654 7.509961 38 H 3.744682 5.588628 5.044689 5.591316 3.222822 39 H 4.670520 7.182333 3.363508 7.316379 4.219321 40 H 4.586931 8.499812 2.156208 9.956150 5.816185 41 H 5.638007 9.353354 2.136689 9.739554 5.280777 42 H 1.077129 6.817852 4.894084 8.228455 3.142867 43 H 7.506537 1.076265 9.766445 2.938547 8.438338 44 H 3.127194 8.502545 5.730906 8.723080 1.077017 45 H 9.006332 2.722203 11.278176 2.156294 9.524892 46 H 7.535332 4.024988 8.783392 2.139035 7.321067 47 H 10.824859 5.058448 13.115064 3.397051 10.979383 48 H 9.656292 5.881784 11.060917 3.397835 9.150912 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799492 6.116271 8.060036 7.490507 8.366444 33 H 5.699316 4.992713 6.805558 6.223954 7.036254 34 H 6.921560 6.437949 8.156815 7.749697 8.526876 35 H 6.170796 4.572756 7.095835 5.753430 6.921191 36 H 7.649790 6.266598 8.689800 7.495025 8.626094 37 H 6.513943 5.464359 7.587829 6.704134 7.674520 38 H 6.889911 5.285930 7.752676 6.363125 7.526828 39 H 8.694268 6.918776 9.574099 7.988504 9.264284 40 H 11.120952 10.205857 12.350378 11.529923 12.542391 41 H 11.113015 9.383757 12.036158 10.452887 11.739914 42 H 9.186250 8.616913 10.345221 9.841782 10.648056 43 H 2.911302 4.307344 4.244286 5.305649 5.283324 44 H 9.822286 8.478657 10.597153 9.359959 10.388443 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763169 0.000000 33 H 8.353762 3.321067 0.000000 34 H 9.896269 2.563573 1.772995 0.000000 35 H 8.156656 3.051466 4.239078 4.683858 0.000000 36 H 9.894956 2.504064 4.717405 4.515157 1.770931 37 H 8.972077 2.479231 4.892860 4.822442 1.768374 38 H 8.698481 4.021747 2.540860 3.480893 3.450640 39 H 10.410074 4.273441 4.487587 4.651955 3.447236 40 H 13.895257 4.515568 6.118432 4.701899 6.463253 41 H 12.877285 5.761160 6.552454 6.205408 5.490130 42 H 11.947961 4.685829 3.632256 2.541239 6.706208 43 H 6.616601 5.156177 4.594618 5.160987 5.901272 44 H 11.411784 6.843175 4.766500 5.174297 7.101728 45 H 4.570690 6.835722 5.863917 6.895681 6.655771 46 H 4.585743 5.542423 4.546448 5.975050 3.686253 47 H 2.666960 8.938338 7.671274 8.973313 8.122379 48 H 2.667271 8.012598 6.738361 8.308557 5.951004 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931904 4.790584 0.000000 39 H 3.052678 4.603192 2.386703 0.000000 40 H 4.987690 6.187952 5.968678 4.938585 0.000000 41 H 4.433093 6.198558 4.711743 2.494348 4.285583 42 H 6.208428 6.989269 4.556683 5.338033 4.228554 43 H 6.830614 5.666811 6.563654 8.233917 9.337627 44 H 7.101280 8.264535 3.740180 4.576380 6.584156 45 H 7.984618 6.762892 7.384477 9.194502 11.159261 46 H 5.409901 4.812791 4.422532 5.913474 9.450814 47 H 9.684524 8.516964 8.763521 10.624108 13.250541 48 H 7.715689 7.083197 6.482946 7.969880 11.868060 41 42 43 44 45 41 H 0.000000 42 H 6.128287 0.000000 43 H 10.392203 7.464385 0.000000 44 H 5.476654 4.155445 9.289781 0.000000 45 H 11.552517 9.163619 2.249084 10.215544 0.000000 46 H 8.370983 8.092474 4.774352 7.763993 4.281442 47 H 13.082165 11.136218 4.693237 11.498757 2.449257 48 H 10.394280 10.294752 6.323543 9.404010 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258009167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859800301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2383 738. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000345 -0.000003158 -0.000002059 2 9 0.000000333 -0.000003560 -0.000000968 3 9 0.000000146 -0.000000199 -0.000000699 4 8 -0.000000299 0.000001482 0.000000566 5 7 -0.000000587 -0.000001973 0.000003254 6 7 0.000000086 0.000000148 -0.000001083 7 7 -0.000001202 -0.000000547 0.000003637 8 7 -0.000001329 -0.000002840 0.000004679 9 7 -0.000000378 0.000005141 0.000000574 10 6 0.000000052 -0.000000396 0.000000032 11 6 0.000000601 -0.000000716 -0.000001655 12 6 -0.000000133 -0.000001917 0.000001396 13 6 0.000000069 -0.000000217 -0.000000331 14 6 0.000000727 0.000001030 -0.000003213 15 6 0.000000782 -0.000001077 -0.000002045 16 6 0.000000296 -0.000001859 -0.000000465 17 6 -0.000000049 0.000001367 0.000000120 18 6 0.000000178 -0.000000479 -0.000001738 19 6 0.000000295 -0.000001930 -0.000000742 20 6 -0.000000030 0.000001417 -0.000000101 21 6 -0.000000540 -0.000002857 0.000003723 22 6 0.000000640 -0.000002657 -0.000001557 23 6 0.000000145 -0.000000214 -0.000000608 24 6 0.000000161 0.000000634 -0.000000938 25 6 -0.000001007 0.000000094 0.000005798 26 6 0.000000349 -0.000000017 -0.000000951 27 6 0.000000031 0.000002548 -0.000000633 28 6 0.000000125 0.000001148 -0.000000699 29 6 -0.000000052 0.000003664 0.000000033 30 6 -0.000000115 0.000002966 -0.000000199 31 6 -0.000000513 0.000004273 0.000000377 32 1 0.000000735 -0.000001915 -0.000002517 33 1 -0.000000312 -0.000001663 0.000001706 34 1 -0.000000032 -0.000003304 0.000000704 35 1 0.000000493 0.000002235 -0.000002658 36 1 0.000000721 0.000001320 -0.000003318 37 1 0.000001028 0.000000752 -0.000004576 38 1 -0.000000548 0.000001443 0.000001903 39 1 -0.000000214 0.000002626 0.000000418 40 1 0.000000429 -0.000003192 -0.000001139 41 1 -0.000000186 0.000002698 0.000000132 42 1 -0.000000521 -0.000004396 0.000003081 43 1 0.000000687 -0.000003436 -0.000001541 44 1 -0.000001501 0.000000315 0.000006320 45 1 0.000000376 -0.000001511 -0.000001253 46 1 -0.000000031 0.000003017 -0.000000420 47 1 0.000000086 0.000000583 -0.000000607 48 1 -0.000000335 0.000005128 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000001895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000077 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= -1.23D-11 DEPred=-1.31D-11 R= 9.36D-01 Trust test= 9.36D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00148 0.00238 0.00313 0.00365 0.00611 Eigenvalues --- 0.00769 0.00975 0.01392 0.01415 0.01595 Eigenvalues --- 0.01725 0.01853 0.01932 0.02111 0.02120 Eigenvalues --- 0.02180 0.02187 0.02192 0.02224 0.02228 Eigenvalues --- 0.02231 0.02247 0.02255 0.02264 0.02285 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02422 Eigenvalues --- 0.02506 0.02538 0.03184 0.03287 0.04005 Eigenvalues --- 0.04939 0.05169 0.05364 0.05517 0.05666 Eigenvalues --- 0.05746 0.05867 0.05967 0.06295 0.06620 Eigenvalues --- 0.07726 0.08128 0.08586 0.09261 0.12556 Eigenvalues --- 0.15115 0.15358 0.15580 0.15974 0.15980 Eigenvalues --- 0.15998 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16038 0.16060 0.16736 0.17019 Eigenvalues --- 0.17860 0.19384 0.19947 0.22011 0.22043 Eigenvalues --- 0.22670 0.23026 0.23291 0.23903 0.24161 Eigenvalues --- 0.24230 0.24522 0.24716 0.24996 0.25036 Eigenvalues --- 0.25078 0.25326 0.25879 0.26629 0.27705 Eigenvalues --- 0.28293 0.29194 0.29533 0.30228 0.31595 Eigenvalues --- 0.32834 0.33547 0.33855 0.34738 0.34959 Eigenvalues --- 0.34981 0.35018 0.35131 0.35327 0.35803 Eigenvalues --- 0.35926 0.35936 0.35966 0.36016 0.36065 Eigenvalues --- 0.36152 0.36261 0.36383 0.36510 0.36562 Eigenvalues --- 0.37206 0.41331 0.42190 0.42907 0.43124 Eigenvalues --- 0.43540 0.44565 0.45902 0.46022 0.47104 Eigenvalues --- 0.47174 0.47444 0.48005 0.48239 0.48323 Eigenvalues --- 0.48665 0.49763 0.50084 0.50689 0.52556 Eigenvalues --- 0.53459 0.53715 0.55821 0.57443 0.61156 Eigenvalues --- 0.64590 0.65413 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.93629347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48487397D-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 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 -0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 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2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 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-0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000042 0.000004 NO Predicted change in Energy=-2.109837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570476 2.601829 2 9 0 -3.556460 -0.945775 1.733652 3 9 0 -6.924666 -0.955664 -1.506407 4 8 0 -0.782366 0.315564 -1.214368 5 7 0 -2.183206 1.986168 0.810113 6 7 0 1.563180 -1.044153 0.236815 7 7 0 -1.974630 2.727579 -0.298762 8 7 0 -3.797009 3.457317 0.804342 9 7 0 8.658715 0.774829 -1.744847 10 6 0 -1.502787 -0.184654 -0.115620 11 6 0 -0.864153 -1.546693 0.272604 12 6 0 -1.375830 0.813214 1.055007 13 6 0 -2.968339 -0.395534 -0.486548 14 6 0 -0.773666 -2.474235 -0.935795 15 6 0 0.491477 -1.365332 0.888594 16 6 0 -3.929329 -0.768466 0.445781 17 6 0 -3.407579 -0.220022 -1.795904 18 6 0 2.655860 -0.935362 1.065366 19 6 0 -5.260855 -0.963169 0.138680 20 6 0 -4.734903 -0.405248 -2.157417 21 6 0 -3.278596 2.424577 1.443631 22 6 0 2.396180 -1.184038 2.385802 23 6 0 -5.638397 -0.773939 -1.178618 24 6 0 3.952391 -0.572936 0.483672 25 6 0 -2.967426 3.596913 -0.254016 26 6 0 5.120589 -0.540744 1.252542 27 6 0 4.028797 -0.250305 -0.875044 28 6 0 6.331274 -0.193766 0.685545 29 6 0 5.234922 0.097350 -1.453373 30 6 0 6.394927 0.127942 -0.674340 31 6 0 7.643818 0.485010 -1.264982 32 1 0 -1.519379 -1.987154 1.024914 33 1 0 -0.332484 1.112535 1.137402 34 1 0 -1.699301 0.378648 1.995731 35 1 0 -0.097707 -2.051108 -1.674383 36 1 0 -1.754204 -2.608766 -1.389373 37 1 0 -0.395078 -3.448604 -0.632404 38 1 0 -1.020619 1.253181 -1.304449 39 1 0 -2.679137 0.062848 -2.540879 40 1 0 -5.972218 -1.247849 0.898208 41 1 0 -5.068734 -0.268221 -3.174908 42 1 0 -3.647017 1.972215 2.349083 43 1 0 3.070685 -1.162142 3.224200 44 1 0 -3.088525 4.355639 -1.008758 45 1 0 5.089019 -0.794045 2.302681 46 1 0 3.126120 -0.275711 -1.466816 47 1 0 7.228946 -0.172637 1.286107 48 1 0 5.285626 0.346038 -2.503509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721179 4.673638 0.000000 4 O 4.522089 4.239976 6.279264 0.000000 5 N 4.942323 3.366756 6.041696 2.975196 0.000000 6 N 2.557715 5.334877 8.665460 3.075118 4.852517 7 N 5.854558 4.486249 6.287094 2.842119 1.350111 8 N 7.009095 4.506518 5.881853 4.799361 2.183729 9 N 9.329630 12.816823 15.680983 9.467119 11.204571 10 C 3.788350 2.866476 5.650267 1.405870 2.456099 11 C 2.830361 3.121583 6.343818 2.384487 3.809190 12 C 3.544983 2.882664 6.362339 2.397899 1.444871 13 C 4.969664 2.361766 4.123880 2.411195 2.823167 14 C 3.953969 4.148022 6.361325 2.803687 4.993015 15 C 1.743805 4.156434 7.804040 2.978345 4.288664 16 C 5.208520 1.352436 3.580241 3.719489 3.281721 17 C 6.196502 3.606473 3.604841 2.741675 3.627353 18 C 2.533882 6.248170 9.919723 4.310847 5.658361 19 C 6.518454 2.334353 2.339794 4.850027 4.315245 20 C 7.350029 4.101380 2.349858 4.126919 4.586531 21 C 5.786232 3.394200 5.781227 4.212370 1.339189 22 C 1.710787 5.992995 10.103446 5.031221 5.788245 23 C 7.460363 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621305 11.064233 5.107905 6.655909 25 C 6.973520 4.993376 6.160697 4.057587 2.083716 26 C 4.694501 8.699810 12.364147 6.454749 7.741217 27 C 4.962213 8.051403 10.994294 4.856195 6.813996 28 C 6.065377 9.971526 13.457529 7.380580 8.789994 29 C 6.276755 9.409231 12.205214 6.025985 7.982457 30 C 6.749416 10.294727 13.389478 7.200026 8.901740 31 C 8.172472 11.682688 14.641536 8.428040 10.155289 32 H 2.789564 2.395095 6.057119 3.295464 4.034116 33 H 3.240556 3.871199 7.397570 2.523565 2.072565 34 H 3.183480 2.296044 6.430381 3.339085 2.055231 35 H 4.384622 4.979903 6.916328 2.506294 5.178960 36 H 4.821526 3.970762 5.429560 3.086553 5.112260 37 H 3.909523 4.675116 7.043732 3.828530 5.900425 38 H 5.132714 4.527246 6.306945 0.971598 2.521954 39 H 6.389897 4.478686 4.486872 2.328355 3.895415 40 H 6.936105 2.573928 2.602826 5.817371 4.982293 41 H 8.297625 5.180735 2.588621 4.749471 5.411926 42 H 5.647359 2.983559 5.846389 4.863013 2.123997 43 H 2.443170 6.796145 11.060213 6.060569 6.583543 44 H 7.927224 5.987050 6.570660 4.656484 3.121264 45 H 4.424296 8.665513 12.604122 6.933543 7.927332 46 H 4.889413 7.439682 10.073838 3.961010 6.203987 47 H 6.763422 10.822339 14.447699 8.406654 9.668278 48 H 7.096962 9.889631 12.319898 6.203494 8.333881 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022602 2.251759 0.000000 9 N 7.588300 10.907448 12.993813 0.000000 10 C 3.203608 2.955889 4.401561 10.335914 0.000000 11 C 2.479067 4.452979 5.824475 10.007227 1.553616 12 C 3.571698 2.419927 3.593915 10.417905 1.543446 13 C 4.634504 3.282767 4.146993 11.753359 1.526401 14 C 2.980101 5.376523 6.881278 10.009036 2.538993 15 C 1.294806 4.923761 6.454158 8.844156 2.525774 16 C 5.503393 4.074006 4.243031 12.870100 2.558147 17 C 5.433193 3.603212 4.520592 12.107344 2.540244 18 C 1.375602 6.059655 7.810459 6.845168 4.387782 19 C 6.825222 4.961074 4.703897 14.153542 3.846275 20 C 6.768042 4.570374 4.956921 13.451833 3.829383 21 C 6.077112 2.197288 1.320604 12.465451 3.520348 22 C 2.309027 6.450706 7.899290 7.753630 4.738969 23 C 7.344330 5.143731 5.022585 14.391897 4.310509 24 C 2.447715 6.828995 8.740650 5.378872 5.501716 25 C 6.504368 1.320374 1.351967 12.056280 4.057656 26 C 3.733668 7.964333 9.783094 4.820105 6.772575 27 C 2.818810 6.726145 8.820999 4.821162 5.583856 28 C 4.864076 8.859523 10.766923 3.501709 7.874926 29 C 4.200172 7.760726 9.897597 3.502327 6.875015 30 C 5.054680 8.772038 10.823437 2.586346 7.923621 31 C 6.447317 9.923570 12.000385 1.159432 9.242828 32 H 3.318512 4.918138 5.905803 10.903840 2.133096 33 H 3.009303 2.714328 4.196649 9.447913 2.149971 34 H 3.970130 3.295145 3.911264 11.019864 2.194022 35 H 2.724919 5.315170 7.083195 9.201403 2.808495 36 H 4.012174 5.451110 6.766299 10.954633 2.749905 37 H 3.220513 6.383694 7.831291 10.052169 3.485320 38 H 3.785400 2.023708 4.124749 9.701148 1.926958 39 H 5.190210 3.553057 4.895157 11.388041 2.706831 40 H 7.567111 5.763461 5.184490 15.004705 4.704684 41 H 7.498280 5.178853 5.597441 13.841094 4.699170 42 H 6.380149 3.221573 2.148080 13.024018 3.914661 43 H 3.348277 7.279862 8.623243 7.724595 5.746871 44 H 7.235161 2.096529 2.143890 12.302913 4.891474 45 H 4.094129 8.310503 9.963964 5.620194 7.047797 46 H 2.436317 6.033387 8.186780 5.638310 4.822945 47 H 5.827645 9.779001 11.618104 3.482617 8.843536 48 H 4.826863 7.952607 10.154614 3.483842 7.215691 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056045 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389898 3.844037 4.482841 17 C 3.536637 3.650107 1.392175 3.571941 4.870411 18 C 3.659602 4.394559 5.859306 4.258453 2.213747 19 C 4.437277 4.369052 2.443102 4.855171 5.814932 20 C 4.710691 4.804966 2.431594 4.632976 6.124948 21 C 4.792893 2.523498 3.431454 5.994556 5.374470 22 C 3.902165 4.470804 6.135976 4.769229 2.429484 23 C 5.049416 5.067308 2.784126 5.159029 6.496034 24 C 4.918520 5.535139 6.990658 5.288236 3.573483 25 C 5.581915 3.463481 3.999213 6.491244 6.155765 26 C 6.147303 6.638951 8.275039 6.577951 4.716045 27 C 5.190248 5.836622 7.009417 5.292750 4.106865 28 C 7.333150 7.781385 9.375356 7.636063 5.959616 29 C 6.548327 7.106790 8.274731 6.556223 5.488581 30 C 7.509683 7.990300 9.379768 7.630754 6.286761 31 C 8.881304 9.319019 10.677041 8.928580 7.695300 32 H 1.090549 2.804206 2.630067 2.153536 2.109214 33 H 2.846409 1.088555 3.443722 4.166259 2.623098 34 H 2.715433 1.085561 2.893358 4.193995 3.011101 35 H 2.152355 4.157825 3.520285 1.086954 2.717771 36 H 2.163876 4.222335 2.680972 1.088709 3.431960 37 H 2.157855 4.687465 3.995520 1.088472 2.727533 38 H 3.217277 2.426269 2.679708 3.753734 3.735302 39 H 3.714899 3.897699 2.124624 3.555826 4.884032 40 H 5.154903 5.039777 3.415740 5.647348 6.464770 41 H 5.585547 5.718324 3.413964 5.322380 6.973639 42 H 4.943563 2.859407 3.756014 6.230369 5.513563 43 H 4.933836 5.327186 7.129315 5.814308 3.485492 44 H 6.436400 4.443110 4.781296 7.211870 7.010411 45 H 6.334662 6.777480 8.535785 6.905204 4.843904 46 H 4.534673 5.273794 6.173955 4.508195 3.698186 47 H 8.271243 8.664148 10.352613 8.618352 6.853760 48 H 7.007782 7.566788 8.529127 6.864888 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616378 6.742690 0.000000 19 C 1.380283 2.780201 7.970815 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408031 4.183913 6.830084 4.136311 4.805860 22 C 6.629363 7.218006 1.368512 7.983015 8.491154 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884236 7.712987 1.466531 9.227957 9.081439 25 C 4.524544 4.140066 7.341909 5.119411 4.771185 26 C 9.088660 9.062313 2.503127 10.449570 10.429616 27 C 8.083616 7.493236 2.473752 9.371950 8.858381 28 C 10.279482 10.050051 3.768673 11.630499 11.427486 29 C 9.398932 8.655107 3.749947 10.668677 10.007282 30 C 10.423459 9.872594 4.258852 11.734939 11.240860 31 C 11.765869 11.086583 5.685746 13.061320 12.442739 32 H 2.761966 3.826887 4.305870 3.979020 4.792624 33 H 4.117500 4.453785 3.623434 5.440114 5.704454 34 H 2.948091 4.201561 4.643235 4.234829 5.203654 35 H 4.563069 3.784560 4.041441 5.579329 4.944266 36 H 3.389051 2.933430 5.317395 4.164077 3.785492 37 H 4.564708 4.566469 4.301980 5.517948 5.515593 38 H 3.951070 2.847707 4.891037 4.997443 4.156182 39 H 3.342784 1.079644 6.516411 3.859795 2.142973 40 H 2.146600 3.859021 8.635353 1.078871 3.402612 41 H 3.828561 2.159493 8.837101 3.391125 1.079587 42 H 3.348670 4.695120 7.058909 4.013333 5.210026 43 H 7.541537 8.249662 2.209994 8.886764 9.511145 44 H 5.392502 4.653823 8.080510 5.858784 5.166820 45 H 9.207569 9.450930 2.733346 10.575036 10.795975 46 H 7.326678 6.542218 2.658615 8.566888 7.892363 47 H 11.205725 11.074145 4.641507 12.567285 12.451732 48 H 9.739396 8.740306 4.614599 10.950957 10.054612 21 22 23 24 25 21 C 0.000000 22 C 6.790646 0.000000 23 C 4.761864 8.799301 0.000000 24 C 7.886303 2.532457 9.735852 0.000000 25 C 2.086434 7.654698 5.205124 8.112687 0.000000 26 C 8.909318 3.020018 11.032710 1.398887 9.209012 27 C 8.119682 3.764361 9.686123 1.398585 8.008364 28 C 9.988995 4.399600 12.127849 2.417356 10.085526 29 C 9.289166 4.943650 10.911631 2.417915 8.997995 30 C 10.165500 5.203436 12.077606 2.792527 9.993202 31 C 11.419179 6.606940 13.342026 4.219441 11.104256 32 H 4.767970 4.222394 4.826360 5.677430 5.908833 33 H 3.239569 3.778671 6.088961 4.650626 3.879574 34 H 2.642879 4.400808 5.188585 5.927348 4.126346 35 H 6.314414 4.843180 5.707556 4.821357 6.492524 36 H 5.973627 5.788565 4.300926 6.341776 6.424282 37 H 6.864318 4.693501 5.911394 5.330626 7.509958 38 H 3.744673 5.588605 5.044692 5.591324 3.222817 39 H 4.670486 7.182322 3.363508 7.316371 4.219297 40 H 4.586916 8.499829 2.156208 9.956164 5.816194 41 H 5.637966 9.353350 2.136689 9.739545 5.280754 42 H 1.077129 6.817882 4.894040 8.228520 3.142867 43 H 7.506553 1.076265 9.766453 2.938547 8.438328 44 H 3.127194 8.502532 5.730904 8.723112 1.077017 45 H 9.006357 2.722202 11.278178 2.156295 9.524889 46 H 7.535426 4.024990 8.783396 2.139035 7.321162 47 H 10.824914 5.058447 13.115065 3.397051 10.979412 48 H 9.656404 5.881785 11.060921 3.397835 9.151026 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116268 8.060035 7.490504 8.366441 33 H 5.699350 4.992799 6.805605 6.224044 7.036327 34 H 6.921598 6.438015 8.156861 7.749768 8.526938 35 H 6.170794 4.572730 7.095828 5.753403 6.921173 36 H 7.649785 6.266576 8.689791 7.495002 8.626076 37 H 6.513927 5.464308 7.587804 6.704080 7.674478 38 H 6.889906 5.285968 7.752681 6.363169 7.526854 39 H 8.694255 6.918774 9.574088 7.988503 9.264278 40 H 11.120967 10.205871 12.350394 11.529939 12.542408 41 H 11.113005 9.383749 12.036146 10.452878 11.739903 42 H 9.186309 8.617001 10.345295 9.841881 10.648149 43 H 2.911302 4.307346 4.244286 5.305651 5.283325 44 H 9.822300 8.478730 10.597186 9.360047 10.388509 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353839 3.321061 0.000000 34 H 9.896335 2.563567 1.772995 0.000000 35 H 8.156636 3.051466 4.239091 4.683861 0.000000 36 H 9.894936 2.504062 4.717411 4.515151 1.770931 37 H 8.972031 2.479232 4.892865 4.822443 1.768374 38 H 8.698512 4.021749 2.540856 3.480892 3.450644 39 H 10.410069 4.273456 4.487580 4.651950 3.447231 40 H 13.895274 4.515573 6.118434 4.701900 6.463229 41 H 12.877273 5.761176 6.552448 6.205403 5.490116 42 H 11.948063 4.685816 3.632265 2.541242 6.706192 43 H 6.616602 5.156179 4.594610 5.161001 5.901278 44 H 11.411862 6.843176 4.766496 5.174298 7.101722 45 H 4.570689 6.835724 5.863925 6.895703 6.655777 46 H 4.585742 5.542420 4.546551 5.975125 3.686215 47 H 2.666960 8.938337 7.671310 8.973354 8.122376 48 H 2.667271 8.012593 6.738465 8.308637 5.950969 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931920 4.790588 0.000000 39 H 3.052702 4.603205 2.386699 0.000000 40 H 4.987661 6.187939 5.968684 4.938586 0.000000 41 H 4.433102 6.198566 4.711742 2.494348 4.285583 42 H 6.208396 6.989253 4.556673 5.337996 4.228524 43 H 6.830617 5.666817 6.563628 8.233904 9.337648 44 H 7.101283 8.264533 3.740175 4.576357 6.584169 45 H 7.984621 6.762893 7.384456 9.194486 11.159276 46 H 5.409872 4.812726 4.422592 5.913479 9.450828 47 H 9.684519 8.516947 8.763518 10.624094 13.250557 48 H 7.715658 7.083131 6.483007 7.969884 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128239 0.000000 43 H 10.392199 7.464418 0.000000 44 H 5.476633 4.155444 9.289763 0.000000 45 H 11.552507 9.163660 2.249081 10.215532 0.000000 46 H 8.370978 8.092567 4.774355 7.764086 4.281443 47 H 13.082152 11.136286 4.693235 11.498778 2.449257 48 H 10.394271 10.294863 6.323545 9.404126 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898411 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252968783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854759657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 -0.000003549 -0.000002219 2 9 0.000000359 -0.000003475 -0.000001008 3 9 0.000000150 -0.000000203 -0.000000656 4 8 -0.000000051 0.000001238 0.000000641 5 7 -0.000000738 -0.000001742 0.000002886 6 7 0.000000477 0.000000161 -0.000001464 7 7 -0.000000739 0.000000008 0.000004255 8 7 -0.000000689 -0.000001869 0.000005341 9 7 -0.000000414 0.000005317 0.000000570 10 6 0.000000140 -0.000000423 -0.000000184 11 6 0.000000408 -0.000000387 -0.000001939 12 6 -0.000000220 -0.000001711 0.000001389 13 6 -0.000000067 -0.000000370 -0.000000224 14 6 0.000000710 0.000000929 -0.000003218 15 6 0.000000386 -0.000000969 -0.000001637 16 6 0.000000192 -0.000002029 -0.000000486 17 6 -0.000000052 0.000001320 0.000000121 18 6 0.000000264 -0.000000690 -0.000001256 19 6 0.000000400 -0.000001861 -0.000000799 20 6 -0.000000144 0.000001380 -0.000000065 21 6 -0.000000707 -0.000003290 0.000003743 22 6 0.000000608 -0.000002358 -0.000001596 23 6 0.000000170 -0.000000178 -0.000000646 24 6 0.000000276 0.000000610 -0.000000876 25 6 -0.000001729 -0.000001036 0.000004958 26 6 0.000000228 -0.000000080 -0.000000971 27 6 -0.000000013 0.000002513 -0.000000525 28 6 0.000000037 0.000001103 -0.000000523 29 6 -0.000000186 0.000003713 -0.000000098 30 6 -0.000000110 0.000003092 -0.000000174 31 6 -0.000000271 0.000004025 0.000000310 32 1 0.000000656 -0.000001902 -0.000002482 33 1 -0.000000321 -0.000001652 0.000001778 34 1 -0.000000067 -0.000003374 0.000000771 35 1 0.000000534 0.000002285 -0.000002687 36 1 0.000000714 0.000001346 -0.000003306 37 1 0.000001049 0.000000738 -0.000004560 38 1 -0.000000590 0.000001434 0.000001948 39 1 -0.000000256 0.000002578 0.000000425 40 1 0.000000419 -0.000003175 -0.000001156 41 1 -0.000000163 0.000002692 0.000000127 42 1 -0.000000539 -0.000004439 0.000003094 43 1 0.000000536 -0.000003376 -0.000001738 44 1 -0.000001482 0.000000380 0.000006308 45 1 0.000000384 -0.000001503 -0.000001336 46 1 -0.000000057 0.000003028 -0.000000463 47 1 0.000000121 0.000000585 -0.000000612 48 1 -0.000000323 0.000005167 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000071 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= 3.00D-11 DEPred=-2.11D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00133 0.00255 0.00344 0.00386 0.00619 Eigenvalues --- 0.00771 0.00982 0.01385 0.01414 0.01595 Eigenvalues --- 0.01718 0.01855 0.01935 0.02111 0.02120 Eigenvalues --- 0.02179 0.02186 0.02192 0.02224 0.02230 Eigenvalues --- 0.02230 0.02247 0.02255 0.02264 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02333 0.02422 Eigenvalues --- 0.02510 0.02538 0.03172 0.03342 0.04002 Eigenvalues --- 0.04942 0.05172 0.05282 0.05510 0.05667 Eigenvalues --- 0.05743 0.05851 0.05957 0.06265 0.06515 Eigenvalues --- 0.07734 0.08089 0.08581 0.09243 0.12562 Eigenvalues --- 0.14903 0.15364 0.15586 0.15975 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16017 0.16038 0.16060 0.16759 0.17011 Eigenvalues --- 0.17811 0.19357 0.19977 0.22024 0.22052 Eigenvalues --- 0.22685 0.22956 0.23288 0.23923 0.24107 Eigenvalues --- 0.24208 0.24530 0.24718 0.25006 0.25049 Eigenvalues --- 0.25098 0.25344 0.25886 0.26673 0.27660 Eigenvalues --- 0.28294 0.29222 0.29562 0.30248 0.31564 Eigenvalues --- 0.32866 0.33502 0.33942 0.34838 0.34971 Eigenvalues --- 0.34992 0.35044 0.35137 0.35365 0.35800 Eigenvalues --- 0.35929 0.35938 0.35975 0.36017 0.36064 Eigenvalues --- 0.36153 0.36263 0.36388 0.36514 0.36566 Eigenvalues --- 0.37217 0.41377 0.42205 0.42901 0.43239 Eigenvalues --- 0.43574 0.44536 0.45876 0.46001 0.47088 Eigenvalues --- 0.47178 0.47427 0.48010 0.48207 0.48344 Eigenvalues --- 0.48644 0.49715 0.50121 0.50705 0.52525 Eigenvalues --- 0.53470 0.53708 0.55823 0.57439 0.61156 Eigenvalues --- 0.64679 0.65383 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.93114054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32755258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14193 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 -0.00001 -0.00001 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00001 -0.00001 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00001 -0.00001 -0.80783 D7 1.31516 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 -0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01276 0.00000 0.00000 0.00001 0.00001 -1.01275 D11 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0.00000 0.00000 0.00273 D104 -3.13252 -0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.699176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570533 2.601823 2 9 0 -3.556450 -0.945733 1.733667 3 9 0 -6.924682 -0.955650 -1.506367 4 8 0 -0.782366 0.315525 -1.214396 5 7 0 -2.183170 1.986171 0.810079 6 7 0 1.563171 -1.044163 0.236818 7 7 0 -1.974602 2.727563 -0.298811 8 7 0 -3.796946 3.457349 0.804317 9 7 0 8.658685 0.774926 -1.744817 10 6 0 -1.502783 -0.184671 -0.115635 11 6 0 -0.864161 -1.546711 0.272603 12 6 0 -1.375805 0.813211 1.054979 13 6 0 -2.968340 -0.395543 -0.486548 14 6 0 -0.773680 -2.474266 -0.935788 15 6 0 0.491469 -1.365357 0.888594 16 6 0 -3.929328 -0.768445 0.445795 17 6 0 -3.407588 -0.220054 -1.795905 18 6 0 2.655851 -0.935384 1.065369 19 6 0 -5.260858 -0.963140 0.138708 20 6 0 -4.734917 -0.405273 -2.157405 21 6 0 -3.278540 2.424608 1.443612 22 6 0 2.396175 -1.184084 2.385802 23 6 0 -5.638408 -0.773932 -1.178591 24 6 0 3.952378 -0.572938 0.483681 25 6 0 -2.967385 3.596912 -0.254061 26 6 0 5.120586 -0.540802 1.252538 27 6 0 4.028770 -0.250229 -0.875018 28 6 0 6.331267 -0.193800 0.685546 29 6 0 5.234891 0.097451 -1.453341 30 6 0 6.394906 0.127988 -0.674320 31 6 0 7.643793 0.485083 -1.264956 32 1 0 -1.519392 -1.987159 1.024916 33 1 0 -0.332454 1.112521 1.137360 34 1 0 -1.699272 0.378660 1.995711 35 1 0 -0.097714 -2.051153 -1.674377 36 1 0 -1.754219 -2.608791 -1.389367 37 1 0 -0.395104 -3.448637 -0.632386 38 1 0 -1.020614 1.253141 -1.304489 39 1 0 -2.679148 0.062793 -2.540891 40 1 0 -5.972219 -1.247796 0.898247 41 1 0 -5.068753 -0.268264 -3.174896 42 1 0 -3.646951 1.972266 2.349077 43 1 0 3.070680 -1.162196 3.224199 44 1 0 -3.088485 4.355628 -1.008813 45 1 0 5.089027 -0.794168 2.302661 46 1 0 3.126086 -0.275593 -1.466780 47 1 0 7.228947 -0.172715 1.286099 48 1 0 5.285585 0.346202 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721173 4.673638 0.000000 4 O 4.522113 4.239975 6.279266 0.000000 5 N 4.942354 3.366746 6.041702 2.975199 0.000000 6 N 2.557715 5.334863 8.665458 3.075112 4.852486 7 N 5.854595 4.486237 6.287093 2.842121 1.350110 8 N 7.009121 4.506513 5.881883 4.799370 2.183728 9 N 9.329629 12.816788 15.680978 9.467092 11.204482 10 C 3.788367 2.866476 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343816 2.384487 3.809190 12 C 3.545013 2.882658 6.362342 2.397899 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148037 6.361334 2.803682 4.993016 15 C 1.743805 4.156427 7.804036 2.978352 4.288660 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248153 9.919720 4.310851 5.658338 19 C 6.518449 2.334353 2.339794 4.850028 4.315245 20 C 7.350030 4.101380 2.349859 4.126921 4.586543 21 C 5.786255 3.394196 5.781251 4.212377 1.339189 22 C 1.710787 5.992982 10.103441 5.031239 5.788248 23 C 7.460359 3.584035 1.339761 4.976881 4.848881 24 C 3.972098 7.621283 11.064230 5.107899 6.655864 25 C 6.973554 4.993364 6.160705 4.057592 2.083716 26 C 4.694502 8.699794 12.364147 6.454758 7.741202 27 C 4.962211 8.051368 10.994286 4.856159 6.813900 28 C 6.065377 9.971505 13.457528 7.380580 8.789961 29 C 6.276753 9.409194 12.205206 6.025947 7.982353 30 C 6.749415 10.294697 13.389473 7.200006 8.901667 31 C 8.172471 11.682655 14.641531 8.428016 10.155207 32 H 2.789560 2.395099 6.057108 3.295463 4.034118 33 H 3.240596 3.871194 7.397573 2.523564 2.072565 34 H 3.183500 2.296039 6.430384 3.339085 2.055231 35 H 4.384610 4.979917 6.916346 2.506291 5.178961 36 H 4.821515 3.970786 5.429571 3.086541 5.112264 37 H 3.909498 4.675130 7.043735 3.828527 5.900426 38 H 5.132747 4.527241 6.306943 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895430 40 H 6.936097 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749472 5.411940 42 H 5.647373 2.983562 5.846423 4.863021 2.123997 43 H 2.443171 6.796131 11.060206 6.060589 6.583550 44 H 7.927260 5.987038 6.570666 4.656489 3.121264 45 H 4.424297 8.665506 12.604125 6.933568 7.927354 46 H 4.889410 7.439640 10.073826 3.960948 6.203858 47 H 6.763423 10.822323 14.447700 8.406663 9.668264 48 H 7.096960 9.889588 12.319887 6.203439 8.333748 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588299 10.907360 12.993699 0.000000 10 C 3.203595 2.955888 4.401568 10.335884 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571666 2.419928 3.593915 10.417836 1.543447 13 C 4.634497 3.282766 4.147010 11.753338 1.526401 14 C 2.980113 5.376521 6.881290 10.009060 2.538993 15 C 1.294806 4.923762 6.454154 8.844155 2.525774 16 C 5.503384 4.073999 4.243040 12.870076 2.558147 17 C 5.433190 3.603219 4.520624 12.107334 2.540244 18 C 1.375602 6.059642 7.810432 6.845167 4.387776 19 C 6.825215 4.961068 4.703912 14.153523 3.846275 20 C 6.768042 4.570380 4.956958 13.451827 3.829383 21 C 6.077079 2.197288 1.320604 12.465347 3.520355 22 C 2.309027 6.450722 7.899287 7.753629 4.738975 23 C 7.344327 5.143730 5.022613 14.391887 4.310510 24 C 2.447715 6.828960 8.740598 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056179 4.057658 26 C 3.733666 7.964332 9.783072 4.820105 6.772573 27 C 2.818810 6.726049 8.820892 4.821162 5.583820 28 C 4.864074 8.859502 10.766880 3.501709 7.874917 29 C 4.200173 7.760620 9.897475 3.502327 6.874977 30 C 5.054679 8.771970 10.823348 2.586346 7.923596 31 C 6.447316 9.923490 12.000282 1.159432 9.242800 32 H 3.318514 4.918137 5.905809 10.903843 2.133095 33 H 3.009262 2.714332 4.196646 9.447830 2.149970 34 H 3.970097 3.295146 3.911263 11.019794 2.194022 35 H 2.724928 5.315169 7.083208 9.201424 2.808496 36 H 4.012183 5.451106 6.766316 10.954654 2.749904 37 H 3.220536 6.383692 7.831301 10.052218 3.485320 38 H 3.785390 2.023710 4.124757 9.701103 1.926958 39 H 5.190211 3.553071 4.895192 11.388034 2.706832 40 H 7.567103 5.763452 5.184498 15.004684 4.704684 41 H 7.498281 5.178863 5.597484 13.841096 4.699171 42 H 6.380114 3.221573 2.148081 13.023911 3.914669 43 H 3.348277 7.279883 8.623242 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302810 4.891476 45 H 4.094126 8.310541 9.963982 5.620195 7.047808 46 H 2.436319 6.033250 8.186642 5.638310 4.822892 47 H 5.827643 9.779001 11.618080 3.482617 8.843535 48 H 4.826864 7.952464 10.154458 3.483842 7.215642 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847315 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844049 4.482836 17 C 3.536632 3.650112 1.392175 3.571938 4.870410 18 C 3.659602 4.394535 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855184 5.814927 20 C 4.710687 4.804971 2.431594 4.632977 6.124947 21 C 4.792897 2.523497 3.431470 5.994567 5.374463 22 C 3.902165 4.470805 6.135977 4.769225 2.429485 23 C 5.049414 5.067311 2.784127 5.159037 6.496031 24 C 4.918520 5.535099 6.990648 5.288249 3.573482 25 C 5.581916 3.463482 3.999218 6.491247 6.155765 26 C 6.147302 6.638936 8.275038 6.577950 4.716044 27 C 5.190248 5.836542 7.009392 5.292785 4.106865 28 C 7.333149 7.781356 9.375351 7.636068 5.959615 29 C 6.548327 7.106706 8.274705 6.556259 5.488581 30 C 7.509683 7.990241 9.379751 7.630775 6.286760 31 C 8.881303 9.318954 10.677022 8.928603 7.695300 32 H 1.090549 2.804210 2.630060 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166253 2.623092 34 H 2.715431 1.085561 2.893360 4.193995 3.011088 35 H 2.152355 4.157821 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753729 3.735310 39 H 3.714893 3.897706 2.124624 3.555816 4.884034 40 H 5.154904 5.039776 3.415740 5.647363 6.464764 41 H 5.585541 5.718330 3.413964 5.322377 6.973638 42 H 4.943568 2.859406 3.756035 6.230382 5.513552 43 H 4.933836 5.327192 7.129317 5.814303 3.485492 44 H 6.436401 4.443111 4.781299 7.211873 7.010413 45 H 6.334659 6.777494 8.535793 6.905188 4.843901 46 H 4.534674 5.273687 6.173919 4.508248 3.698186 47 H 8.271241 8.664134 10.352613 8.618350 6.853759 48 H 7.007784 7.566684 8.529092 6.864936 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742691 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183940 6.830052 4.136326 4.805890 22 C 6.629356 7.218011 1.368512 7.983007 8.491156 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884222 7.712985 1.466531 9.227946 9.081439 25 C 4.524541 4.140083 7.341892 5.119410 4.771202 26 C 9.088652 9.062319 2.503127 10.449563 10.429622 27 C 8.083590 7.493221 2.473752 9.371930 8.858372 28 C 10.279470 10.050054 3.768673 11.630490 11.427489 29 C 9.398905 8.655091 3.749946 10.668657 10.007273 30 C 10.423438 9.872587 4.258851 11.734923 11.240857 31 C 11.765846 11.086575 5.685746 13.061303 12.442735 32 H 2.761962 3.826875 4.305871 3.979013 4.792611 33 H 4.117499 4.453790 3.623405 5.440114 5.704459 34 H 2.948090 4.201565 4.643205 4.234829 5.203658 35 H 4.563084 3.784568 4.041444 5.579346 4.944278 36 H 3.389070 2.933422 5.317400 4.164097 3.785489 37 H 4.564717 4.566463 4.301993 5.517956 5.515588 38 H 3.951067 2.847708 4.891039 4.997439 4.156182 39 H 3.342783 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635341 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348688 4.695150 7.058870 4.013357 5.210061 43 H 7.541530 8.249668 2.209993 8.886755 9.511147 44 H 5.392497 4.653838 8.080497 5.858780 5.166835 45 H 9.207570 9.450942 2.733346 10.575035 10.795985 46 H 7.326644 6.542194 2.658614 8.566863 7.892347 47 H 11.205717 11.074153 4.641507 12.567279 12.451740 48 H 9.739363 8.740282 4.614599 10.950932 10.054597 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761889 8.799297 0.000000 24 C 7.886249 2.532456 9.735847 0.000000 25 C 2.086434 7.654709 5.205132 8.112646 0.000000 26 C 8.909292 3.020019 11.032709 1.398886 9.209006 27 C 8.119580 3.764359 9.686111 1.398585 8.008262 28 C 9.988950 4.399601 12.127847 2.417355 10.085499 29 C 9.289053 4.943648 10.911619 2.417915 8.997879 30 C 10.165415 5.203435 12.077599 2.792527 9.993125 31 C 11.419083 6.606939 13.342017 4.219440 11.104165 32 H 4.767976 4.222393 4.826349 5.677432 5.908833 33 H 3.239565 3.778679 6.088963 4.650576 3.879576 34 H 2.642878 4.400798 5.188588 5.927304 4.126346 35 H 6.314423 4.843175 5.707572 4.821367 6.492530 36 H 5.973644 5.788563 4.300936 6.341787 6.424285 37 H 6.864326 4.693495 5.911397 5.330653 7.509961 38 H 3.744679 5.588627 5.044690 5.591312 3.222821 39 H 4.670514 7.182333 3.363508 7.316374 4.219321 40 H 4.586925 8.499817 2.156208 9.956150 5.816188 41 H 5.637999 9.353354 2.136689 9.739549 5.280777 42 H 1.077129 6.817863 4.894072 8.228461 3.142867 43 H 7.506547 1.076265 9.766448 2.938547 8.438343 44 H 3.127194 8.502547 5.730909 8.723076 1.077017 45 H 9.006368 2.722205 11.278181 2.156294 9.524924 46 H 7.535297 4.024986 8.783379 2.139035 7.321022 47 H 10.824887 5.058448 13.115066 3.397051 10.979406 48 H 9.656262 5.881783 11.060904 3.397835 9.150870 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116272 8.060035 7.490508 8.366443 33 H 5.699333 4.992697 6.805571 6.223940 7.036254 34 H 6.921574 6.437939 8.156826 7.749688 8.526877 35 H 6.170790 4.572765 7.095830 5.753437 6.921191 36 H 7.649783 6.266605 8.689795 7.495032 8.626094 37 H 6.513930 5.464371 7.587818 6.704145 7.674520 38 H 6.889917 5.285910 7.752679 6.363106 7.526820 39 H 8.694267 6.918763 9.574096 7.988491 9.264275 40 H 11.120957 10.205851 12.350381 11.529916 12.542389 41 H 11.113014 9.383746 12.036155 10.452875 11.739906 42 H 9.186273 8.616900 10.345241 9.841770 10.648060 43 H 2.911304 4.307343 4.244288 5.305648 5.283323 44 H 9.822300 8.478628 10.597164 9.359929 10.388432 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353760 3.321066 0.000000 34 H 9.896269 2.563572 1.772995 0.000000 35 H 8.156657 3.051466 4.239080 4.683858 0.000000 36 H 9.894956 2.504063 4.717407 4.515156 1.770931 37 H 8.972077 2.479231 4.892860 4.822442 1.768374 38 H 8.698472 4.021748 2.540859 3.480893 3.450641 39 H 10.410065 4.273443 4.487586 4.651955 3.447233 40 H 13.895254 4.515569 6.118433 4.701899 6.463248 41 H 12.877276 5.761161 6.552453 6.205408 5.490126 42 H 11.947964 4.685825 3.632259 2.541240 6.706203 43 H 6.616600 5.156178 4.594623 5.160995 5.901272 44 H 11.411771 6.843176 4.766498 5.174297 7.101727 45 H 4.570690 6.835720 5.863945 6.895705 6.655759 46 H 4.585743 5.542425 4.546417 5.975029 3.686272 47 H 2.666960 8.938337 7.671293 8.973331 8.122371 48 H 2.667270 8.012599 6.738338 8.308541 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931908 4.790585 0.000000 39 H 3.052680 4.603193 2.386704 0.000000 40 H 4.987686 6.187951 5.968679 4.938585 0.000000 41 H 4.433093 6.198558 4.711744 2.494348 4.285583 42 H 6.208420 6.989264 4.556680 5.338025 4.228544 43 H 6.830613 5.666808 6.563654 8.233916 9.337633 44 H 7.101283 8.264536 3.740179 4.576381 6.584160 45 H 7.984607 6.762869 7.384492 9.194505 11.159270 46 H 5.409915 4.812817 4.422497 5.913456 9.450803 47 H 9.684516 8.516948 8.763530 10.624107 13.250547 48 H 7.715700 7.083217 6.482917 7.969862 11.868050 41 42 43 44 45 41 H 0.000000 42 H 6.128277 0.000000 43 H 10.392204 7.464399 0.000000 44 H 5.476656 4.155445 9.289784 0.000000 45 H 11.552519 9.163657 2.249089 10.215574 0.000000 46 H 8.370968 8.092444 4.774350 7.763944 4.281442 47 H 13.082164 11.136248 4.693239 11.498778 2.449257 48 H 10.394263 10.294728 6.323541 9.403963 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260042570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861833639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1343 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000591 -0.000003229 -0.000002049 2 9 0.000000355 -0.000003541 -0.000000913 3 9 0.000000207 -0.000000186 -0.000000669 4 8 -0.000000298 0.000001381 0.000000571 5 7 -0.000000647 -0.000001871 0.000003068 6 7 0.000000360 0.000000260 -0.000001399 7 7 -0.000001021 -0.000000442 0.000003864 8 7 -0.000001356 -0.000002571 0.000005017 9 7 -0.000000398 0.000005158 0.000000573 10 6 0.000000091 -0.000000356 0.000000073 11 6 0.000000446 -0.000000615 -0.000001830 12 6 -0.000000175 -0.000001860 0.000001411 13 6 0.000000078 -0.000000264 -0.000000298 14 6 0.000000733 0.000000997 -0.000003255 15 6 0.000000556 -0.000001123 -0.000001798 16 6 0.000000174 -0.000001897 -0.000000571 17 6 -0.000000043 0.000001374 0.000000139 18 6 0.000000218 -0.000000619 -0.000001377 19 6 0.000000351 -0.000001907 -0.000000784 20 6 -0.000000080 0.000001405 -0.000000081 21 6 -0.000000534 -0.000003000 0.000003693 22 6 0.000000533 -0.000002566 -0.000001577 23 6 0.000000108 -0.000000234 -0.000000568 24 6 0.000000222 0.000000640 -0.000000922 25 6 -0.000001058 -0.000000329 0.000005533 26 6 0.000000284 -0.000000036 -0.000000930 27 6 -0.000000023 0.000002522 -0.000000608 28 6 0.000000076 0.000001123 -0.000000522 29 6 -0.000000160 0.000003658 -0.000000067 30 6 -0.000000090 0.000003004 -0.000000214 31 6 -0.000000331 0.000004269 0.000000307 32 1 0.000000742 -0.000001921 -0.000002490 33 1 -0.000000326 -0.000001680 0.000001721 34 1 -0.000000029 -0.000003313 0.000000680 35 1 0.000000507 0.000002244 -0.000002664 36 1 0.000000727 0.000001333 -0.000003302 37 1 0.000001038 0.000000736 -0.000004562 38 1 -0.000000554 0.000001480 0.000001918 39 1 -0.000000205 0.000002628 0.000000403 40 1 0.000000441 -0.000003187 -0.000001159 41 1 -0.000000180 0.000002703 0.000000113 42 1 -0.000000513 -0.000004367 0.000003051 43 1 0.000000571 -0.000003418 -0.000001680 44 1 -0.000001518 0.000000378 0.000006289 45 1 0.000000389 -0.000001487 -0.000001310 46 1 -0.000000048 0.000003003 -0.000000443 47 1 0.000000112 0.000000596 -0.000000601 48 1 -0.000000325 0.000005131 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006289 RMS 0.000001891 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 0.000000049 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= -3.55D-11 DEPred=-2.70D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00156 0.00227 0.00316 0.00365 0.00615 Eigenvalues --- 0.00780 0.00977 0.01398 0.01415 0.01595 Eigenvalues --- 0.01720 0.01856 0.01933 0.02111 0.02120 Eigenvalues --- 0.02180 0.02187 0.02194 0.02224 0.02229 Eigenvalues --- 0.02231 0.02247 0.02256 0.02265 0.02285 Eigenvalues --- 0.02295 0.02316 0.02320 0.02332 0.02425 Eigenvalues --- 0.02511 0.02538 0.03190 0.03334 0.04013 Eigenvalues --- 0.04941 0.05183 0.05370 0.05516 0.05666 Eigenvalues --- 0.05745 0.05879 0.05960 0.06300 0.06641 Eigenvalues --- 0.07737 0.08135 0.08605 0.09278 0.12537 Eigenvalues --- 0.15076 0.15364 0.15580 0.15972 0.15978 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16017 0.16041 0.16061 0.16732 0.17034 Eigenvalues --- 0.17870 0.19451 0.20039 0.22009 0.22048 Eigenvalues --- 0.22663 0.23049 0.23284 0.23899 0.24161 Eigenvalues --- 0.24215 0.24527 0.24722 0.25001 0.25040 Eigenvalues --- 0.25089 0.25434 0.25887 0.26714 0.27727 Eigenvalues --- 0.28415 0.29194 0.29562 0.30244 0.31615 Eigenvalues --- 0.32923 0.33508 0.33961 0.34760 0.34965 Eigenvalues --- 0.34987 0.35032 0.35145 0.35349 0.35793 Eigenvalues --- 0.35927 0.35935 0.35967 0.36017 0.36064 Eigenvalues --- 0.36152 0.36274 0.36392 0.36509 0.36570 Eigenvalues --- 0.37185 0.41365 0.42199 0.42908 0.43224 Eigenvalues --- 0.43546 0.44539 0.45967 0.46010 0.47085 Eigenvalues --- 0.47195 0.47420 0.48016 0.48192 0.48341 Eigenvalues --- 0.48654 0.49815 0.50120 0.50573 0.52541 Eigenvalues --- 0.53470 0.53700 0.55830 0.57425 0.61270 Eigenvalues --- 0.64718 0.65375 1.28307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.94914646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53682 0.46318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 -0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 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 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.607901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570512 2.601821 2 9 0 -3.556455 -0.945752 1.733659 3 9 0 -6.924677 -0.955654 -1.506383 4 8 0 -0.782367 0.315542 -1.214386 5 7 0 -2.183186 1.986169 0.810095 6 7 0 1.563175 -1.044158 0.236814 7 7 0 -1.974620 2.727567 -0.298790 8 7 0 -3.796968 3.457340 0.804341 9 7 0 8.658701 0.774882 -1.744827 10 6 0 -1.502785 -0.184664 -0.115631 11 6 0 -0.864157 -1.546704 0.272599 12 6 0 -1.375815 0.813210 1.054990 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773674 -2.474252 -0.935796 15 6 0 0.491473 -1.365347 0.888590 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407586 -0.220040 -1.795905 18 6 0 2.655855 -0.935375 1.065366 19 6 0 -5.260858 -0.963151 0.138695 20 6 0 -4.734913 -0.405262 -2.157410 21 6 0 -3.278558 2.424598 1.443630 22 6 0 2.396176 -1.184066 2.385800 23 6 0 -5.638404 -0.773934 -1.178602 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967406 3.596912 -0.254036 26 6 0 5.120584 -0.540763 1.252543 27 6 0 4.028786 -0.250275 -0.875033 28 6 0 6.331268 -0.193772 0.685551 29 6 0 5.234910 0.097393 -1.453357 30 6 0 6.394917 0.127968 -0.674327 31 6 0 7.643806 0.485050 -1.264964 32 1 0 -1.519386 -1.987158 1.024911 33 1 0 -0.332467 1.112525 1.137378 34 1 0 -1.699286 0.378651 1.995717 35 1 0 -0.097710 -2.051132 -1.674384 36 1 0 -1.754212 -2.608778 -1.389375 37 1 0 -0.395093 -3.448623 -0.632399 38 1 0 -1.020620 1.253158 -1.304475 39 1 0 -2.679145 0.062816 -2.540887 40 1 0 -5.972219 -1.247818 0.898230 41 1 0 -5.068747 -0.268245 -3.174901 42 1 0 -3.646968 1.972249 2.349092 43 1 0 3.070680 -1.162176 3.224197 44 1 0 -3.088508 4.355633 -1.008783 45 1 0 5.089017 -0.794089 2.302677 46 1 0 3.126107 -0.275667 -1.466803 47 1 0 7.228942 -0.172657 1.286111 48 1 0 5.285611 0.346106 -2.503487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522104 4.239976 6.279265 0.000000 5 N 4.942340 3.366749 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665460 3.075115 4.852499 7 N 5.854581 4.486238 6.287087 2.842120 1.350110 8 N 7.009108 4.506517 5.881881 4.799372 2.183729 9 N 9.329629 12.816804 15.680984 9.467107 11.204523 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545000 2.882660 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823170 14 C 3.953961 4.148032 6.361333 2.803683 4.993016 15 C 1.743805 4.156431 7.804039 2.978350 4.288661 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741676 3.627361 18 C 2.533882 6.248161 9.919722 4.310851 5.658347 19 C 6.518450 2.334353 2.339793 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586539 21 C 5.786242 3.394201 5.781251 4.212378 1.339189 22 C 1.710787 5.992987 10.103443 5.031232 5.788245 23 C 7.460360 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621293 11.064233 5.107904 6.655883 25 C 6.973540 4.993367 6.160700 4.057592 2.083716 26 C 4.694501 8.699799 12.364147 6.454753 7.741202 27 C 4.962212 8.051387 10.994294 4.856182 6.813951 28 C 6.065377 9.971513 13.457530 7.380580 8.789970 29 C 6.276754 9.409214 12.205215 6.025970 7.982407 30 C 6.749415 10.294711 13.389479 7.200018 8.901700 31 C 8.172471 11.682670 14.641537 8.428030 10.155245 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240578 3.871196 7.397572 2.523566 2.072565 34 H 3.183491 2.296039 6.430380 3.339085 2.055231 35 H 4.384614 4.979914 6.916341 2.506293 5.178962 36 H 4.821519 3.970778 5.429569 3.086544 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132735 4.527242 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895426 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749472 5.411935 42 H 5.647362 2.983569 5.846425 4.863023 2.123997 43 H 2.443171 6.796136 11.060208 6.060582 6.583546 44 H 7.927246 5.987040 6.570659 4.656489 3.121263 45 H 4.424296 8.665505 12.604122 6.933554 7.927331 46 H 4.889412 7.439664 10.073838 3.960987 6.203931 47 H 6.763422 10.822327 14.447700 8.406658 9.668261 48 H 7.096961 9.889612 12.319899 6.203473 8.333820 6 7 8 9 10 6 N 0.000000 7 N 5.198921 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907406 12.993749 0.000000 10 C 3.203601 2.955887 4.401570 10.335899 0.000000 11 C 2.479067 4.452977 5.824481 10.007227 1.553615 12 C 3.571680 2.419928 3.593915 10.417867 1.543447 13 C 4.634501 3.282763 4.147011 11.753350 1.526402 14 C 2.980108 5.376520 6.881291 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073997 4.243043 12.870089 2.558148 17 C 5.433193 3.603212 4.520622 12.107343 2.540244 18 C 1.375602 6.059650 7.810441 6.845168 4.387779 19 C 6.825219 4.961064 4.703913 14.153534 3.846275 20 C 6.768043 4.570372 4.956955 13.451834 3.829383 21 C 6.077092 2.197288 1.320604 12.465390 3.520356 22 C 2.309027 6.450717 7.899284 7.753629 4.738972 23 C 7.344330 5.143724 5.022611 14.391896 4.310510 24 C 2.447715 6.828979 8.740618 5.378872 5.501708 25 C 6.504355 1.320374 1.351967 12.056229 4.057658 26 C 3.733667 7.964329 9.783070 4.820105 6.772572 27 C 2.818810 6.726104 8.820948 4.821162 5.583840 28 C 4.864075 8.859510 10.766889 3.501709 7.874920 29 C 4.200172 7.760680 9.897538 3.502327 6.874998 30 C 5.054679 8.772006 10.823387 2.586346 7.923609 31 C 6.447316 9.923532 12.000327 1.159432 9.242814 32 H 3.318513 4.918136 5.905810 10.903842 2.133095 33 H 3.009279 2.714334 4.196646 9.447868 2.149971 34 H 3.970111 3.295145 3.911262 11.019825 2.194021 35 H 2.724925 5.315169 7.083209 9.201416 2.808496 36 H 4.012180 5.451105 6.766316 10.954645 2.749904 37 H 3.220528 6.383692 7.831302 10.052197 3.485320 38 H 3.785397 2.023710 4.124758 9.701129 1.926957 39 H 5.190212 3.553062 4.895188 11.388042 2.706831 40 H 7.567108 5.763449 5.184500 15.004695 4.704684 41 H 7.498282 5.178854 5.597479 13.841100 4.699171 42 H 6.380127 3.221573 2.148080 13.023952 3.914672 43 H 3.348277 7.279876 8.623237 7.724595 5.746875 44 H 7.235151 2.096529 2.143890 12.302864 4.891476 45 H 4.094128 8.310515 9.963955 5.620195 7.047799 46 H 2.436317 6.033331 8.186721 5.638310 4.822923 47 H 5.827645 9.778996 11.618075 3.482617 8.843533 48 H 4.826863 7.952546 10.154543 3.483841 7.215670 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870411 18 C 3.659602 4.394544 5.859303 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855180 5.814930 20 C 4.710689 4.804969 2.431594 4.632977 6.124948 21 C 4.792899 2.523497 3.431472 5.994567 5.374465 22 C 3.902165 4.470804 6.135976 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535116 6.990654 5.288244 3.573483 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147303 6.638937 8.275037 6.577955 4.716045 27 C 5.190248 5.836583 7.009408 5.292767 4.106865 28 C 7.333150 7.781364 9.375353 7.636069 5.959616 29 C 6.548328 7.106749 8.274721 6.556241 5.488581 30 C 7.509684 7.990268 9.379761 7.630767 6.286760 31 C 8.881304 9.318983 10.677033 8.928594 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753730 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464767 41 H 5.585544 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756038 6.230384 5.513556 43 H 4.933836 5.327188 7.129316 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334661 6.777477 8.535786 6.905201 4.843903 46 H 4.534673 5.273746 6.173942 4.508219 3.698186 47 H 8.271243 8.664133 10.352612 8.618356 6.853760 48 H 7.007784 7.566739 8.529114 6.864911 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408045 4.183939 6.830062 4.136328 4.805888 22 C 6.629358 7.218009 1.368512 7.983010 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712988 1.466531 9.227952 9.081441 25 C 4.524541 4.140078 7.341901 5.119408 4.771196 26 C 9.088654 9.062317 2.503127 10.449565 10.429620 27 C 8.083605 7.493233 2.473752 9.371943 8.858382 28 C 10.279475 10.050054 3.768673 11.630493 11.427489 29 C 9.398921 8.655104 3.749947 10.668670 10.007283 30 C 10.423449 9.872594 4.258851 11.734932 11.240862 31 C 11.765858 11.086583 5.685746 13.061313 12.442741 32 H 2.761965 3.826879 4.305870 3.979017 4.792617 33 H 4.117499 4.453789 3.623416 5.440114 5.704458 34 H 2.948088 4.201562 4.643217 4.234827 5.203655 35 H 4.563080 3.784566 4.041443 5.579342 4.944275 36 H 3.389064 2.933425 5.317398 4.164091 3.785491 37 H 4.564714 4.566465 4.301988 5.517954 5.515590 38 H 3.951066 2.847704 4.891042 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348693 4.695151 7.058881 4.013362 5.210062 43 H 7.541532 8.249666 2.209994 8.886758 9.511146 44 H 5.392497 4.653832 8.080505 5.858778 5.166828 45 H 9.207566 9.450935 2.733346 10.575033 10.795979 46 H 7.326666 6.542213 2.658614 8.566880 7.892362 47 H 11.205718 11.074149 4.641507 12.567280 12.451737 48 H 9.739384 8.740301 4.614599 10.950949 10.054612 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761888 8.799299 0.000000 24 C 7.886269 2.532456 9.735851 0.000000 25 C 2.086434 7.654704 5.205127 8.112666 0.000000 26 C 8.909291 3.020018 11.032710 1.398887 9.209003 27 C 8.119631 3.764361 9.686121 1.398585 8.008320 28 C 9.988959 4.399600 12.127849 2.417356 10.085507 29 C 9.289109 4.943650 10.911630 2.417915 8.997943 30 C 10.165450 5.203435 12.077605 2.792527 9.993163 31 C 11.419123 6.606939 13.342025 4.219440 11.104210 32 H 4.767977 4.222393 4.826354 5.677431 5.908833 33 H 3.239564 3.778674 6.088963 4.650597 3.879577 34 H 2.642877 4.400801 5.188585 5.927323 4.126345 35 H 6.314425 4.843177 5.707568 4.821364 6.492531 36 H 5.973644 5.788564 4.300934 6.341783 6.424285 37 H 6.864327 4.693498 5.911397 5.330643 7.509961 38 H 3.744681 5.588621 5.044688 5.591322 3.222822 39 H 4.670512 7.182328 3.363508 7.316375 4.219315 40 H 4.586928 8.499822 2.156208 9.956157 5.816187 41 H 5.637997 9.353353 2.136689 9.739550 5.280770 42 H 1.077129 6.817863 4.894075 8.228480 3.142867 43 H 7.506543 1.076265 9.766450 2.938547 8.438336 44 H 3.127194 8.502542 5.730904 8.723095 1.077017 45 H 9.006343 2.722203 11.278178 2.156294 9.524895 46 H 7.535369 4.024989 8.783393 2.139035 7.321105 47 H 10.824883 5.058447 13.115065 3.397051 10.979399 48 H 9.656337 5.881785 11.060918 3.397835 9.150959 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366443 33 H 5.699333 4.992750 6.805580 6.223992 7.036286 34 H 6.921579 6.437978 8.156837 7.749728 8.526904 35 H 6.170795 4.572747 7.095832 5.753420 6.921185 36 H 7.649787 6.266590 8.689796 7.495017 8.626087 37 H 6.513935 5.464339 7.587818 6.704113 7.674503 38 H 6.889912 5.285947 7.752681 6.363145 7.526841 39 H 8.694263 6.918774 9.574094 7.988503 9.264281 40 H 11.120960 10.205864 12.350386 11.529930 12.542399 41 H 11.113011 9.383753 12.036153 10.452882 11.739909 42 H 9.186273 8.616948 10.345250 9.841821 10.648093 43 H 2.911302 4.307345 4.244286 5.305649 5.283324 44 H 9.822296 8.478688 10.597171 9.359996 10.388473 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353796 3.321064 0.000000 34 H 9.896299 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683859 0.000000 36 H 9.894948 2.504063 4.717408 4.515152 1.770931 37 H 8.972058 2.479231 4.892862 4.822441 1.768374 38 H 8.698496 4.021748 2.540862 3.480894 3.450642 39 H 10.410071 4.273447 4.487585 4.651952 3.447233 40 H 13.895265 4.515572 6.118433 4.701898 6.463243 41 H 12.877280 5.761167 6.552452 6.205404 5.490123 42 H 11.948002 4.685826 3.632257 2.541239 6.706205 43 H 6.616601 5.156178 4.594615 5.160997 5.901274 44 H 11.411819 6.843176 4.766500 5.174297 7.101728 45 H 4.570689 6.835722 5.863923 6.895694 6.655773 46 H 4.585742 5.542422 4.546490 5.975081 3.686240 47 H 2.666960 8.938338 7.671292 8.973334 8.122378 48 H 2.667270 8.012596 6.738405 8.308591 5.950992 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790586 0.000000 39 H 3.052687 4.603197 2.386699 0.000000 40 H 4.987678 6.187948 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711740 2.494348 4.285583 42 H 6.208420 6.989265 4.556682 5.338025 4.228549 43 H 6.830615 5.666812 6.563646 8.233911 9.337639 44 H 7.101283 8.264536 3.740180 4.576374 6.584159 45 H 7.984619 6.762891 7.384473 9.194495 11.159270 46 H 5.409891 4.812767 4.422557 5.913475 9.450820 47 H 9.684522 8.516956 8.763524 10.624102 13.250550 48 H 7.715678 7.083173 6.482972 7.969880 11.868067 41 42 43 44 45 41 H 0.000000 42 H 6.128277 0.000000 43 H 10.392202 7.464397 0.000000 44 H 5.476646 4.155445 9.289776 0.000000 45 H 11.552513 9.163636 2.249083 10.215543 0.000000 46 H 8.370979 8.092510 4.774353 7.764030 4.281443 47 H 13.082160 11.136245 4.693236 11.498770 2.449257 48 H 10.394275 10.294796 6.323544 9.404058 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253765156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855556256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 -0.000003276 -0.000002053 2 9 0.000000393 -0.000003547 -0.000000920 3 9 0.000000161 -0.000000196 -0.000000689 4 8 -0.000000252 0.000001436 0.000000622 5 7 -0.000000484 -0.000001834 0.000002941 6 7 0.000000356 0.000000197 -0.000001382 7 7 -0.000001084 -0.000000303 0.000003972 8 7 -0.000001193 -0.000002359 0.000004962 9 7 -0.000000381 0.000005212 0.000000579 10 6 0.000000013 -0.000000321 -0.000000032 11 6 0.000000511 -0.000000685 -0.000001904 12 6 -0.000000237 -0.000001884 0.000001350 13 6 0.000000066 -0.000000293 -0.000000212 14 6 0.000000697 0.000001022 -0.000003197 15 6 0.000000438 -0.000001105 -0.000001770 16 6 0.000000287 -0.000001879 -0.000000594 17 6 -0.000000097 0.000001345 0.000000069 18 6 0.000000391 -0.000000563 -0.000001287 19 6 0.000000272 -0.000001910 -0.000000809 20 6 -0.000000034 0.000001412 -0.000000082 21 6 -0.000000718 -0.000003021 0.000003735 22 6 0.000000544 -0.000002525 -0.000001731 23 6 0.000000149 -0.000000221 -0.000000549 24 6 0.000000161 0.000000608 -0.000000910 25 6 -0.000001089 -0.000000543 0.000005421 26 6 0.000000217 -0.000000056 -0.000000994 27 6 -0.000000008 0.000002512 -0.000000463 28 6 0.000000071 0.000001107 -0.000000583 29 6 -0.000000166 0.000003701 -0.000000091 30 6 -0.000000107 0.000002994 -0.000000127 31 6 -0.000000318 0.000004222 0.000000278 32 1 0.000000681 -0.000001907 -0.000002474 33 1 -0.000000309 -0.000001674 0.000001675 34 1 -0.000000016 -0.000003299 0.000000797 35 1 0.000000523 0.000002265 -0.000002671 36 1 0.000000714 0.000001327 -0.000003316 37 1 0.000001049 0.000000734 -0.000004558 38 1 -0.000000524 0.000001440 0.000001931 39 1 -0.000000228 0.000002603 0.000000415 40 1 0.000000432 -0.000003180 -0.000001145 41 1 -0.000000168 0.000002692 0.000000134 42 1 -0.000000531 -0.000004431 0.000003152 43 1 0.000000567 -0.000003429 -0.000001677 44 1 -0.000001527 0.000000352 0.000006338 45 1 0.000000390 -0.000001512 -0.000001311 46 1 -0.000000047 0.000003035 -0.000000462 47 1 0.000000112 0.000000580 -0.000000614 48 1 -0.000000322 0.000005158 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006338 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000024 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= 2.59D-11 DEPred=-1.61D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00124 0.00251 0.00336 0.00368 0.00625 Eigenvalues --- 0.00775 0.00979 0.01387 0.01418 0.01596 Eigenvalues --- 0.01710 0.01857 0.01933 0.02110 0.02120 Eigenvalues --- 0.02179 0.02186 0.02191 0.02224 0.02230 Eigenvalues --- 0.02231 0.02247 0.02256 0.02266 0.02285 Eigenvalues --- 0.02295 0.02316 0.02320 0.02333 0.02422 Eigenvalues --- 0.02513 0.02539 0.03173 0.03333 0.03985 Eigenvalues --- 0.04941 0.05180 0.05312 0.05502 0.05667 Eigenvalues --- 0.05745 0.05830 0.05960 0.06289 0.06443 Eigenvalues --- 0.07724 0.08053 0.08586 0.09261 0.12484 Eigenvalues --- 0.14873 0.15374 0.15566 0.15970 0.15981 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16019 0.16043 0.16060 0.16753 0.17007 Eigenvalues --- 0.17831 0.19370 0.19928 0.22009 0.22048 Eigenvalues --- 0.22675 0.22951 0.23275 0.23902 0.24110 Eigenvalues --- 0.24202 0.24537 0.24721 0.25000 0.25046 Eigenvalues --- 0.25098 0.25360 0.25877 0.26742 0.27651 Eigenvalues --- 0.28395 0.29223 0.29581 0.30265 0.31515 Eigenvalues --- 0.32941 0.33503 0.33925 0.34755 0.34966 Eigenvalues --- 0.34980 0.35038 0.35148 0.35348 0.35795 Eigenvalues --- 0.35928 0.35936 0.35970 0.36017 0.36066 Eigenvalues --- 0.36152 0.36268 0.36399 0.36504 0.36567 Eigenvalues --- 0.37278 0.41364 0.42194 0.42911 0.43234 Eigenvalues --- 0.43539 0.44520 0.45894 0.46010 0.47049 Eigenvalues --- 0.47173 0.47430 0.48023 0.48214 0.48333 Eigenvalues --- 0.48651 0.49794 0.50114 0.50655 0.52461 Eigenvalues --- 0.53485 0.53716 0.55847 0.57447 0.61173 Eigenvalues --- 0.64704 0.65349 1.28293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.18102856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24298514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 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0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.823294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570524 2.601828 2 9 0 -3.556452 -0.945735 1.733667 3 9 0 -6.924678 -0.955654 -1.506372 4 8 0 -0.782365 0.315526 -1.214392 5 7 0 -2.183173 1.986173 0.810078 6 7 0 1.563172 -1.044161 0.236821 7 7 0 -1.974602 2.727564 -0.298811 8 7 0 -3.796955 3.457345 0.804307 9 7 0 8.658684 0.774920 -1.744823 10 6 0 -1.502783 -0.184670 -0.115632 11 6 0 -0.864160 -1.546709 0.272608 12 6 0 -1.375808 0.813213 1.054981 13 6 0 -2.968339 -0.395543 -0.486547 14 6 0 -0.773679 -2.474266 -0.935781 15 6 0 0.491470 -1.365353 0.888598 16 6 0 -3.929328 -0.768446 0.445795 17 6 0 -3.407585 -0.220054 -1.795904 18 6 0 2.655853 -0.935382 1.065372 19 6 0 -5.260858 -0.963142 0.138705 20 6 0 -4.734913 -0.405275 -2.157406 21 6 0 -3.278548 2.424607 1.443605 22 6 0 2.396177 -1.184079 2.385805 23 6 0 -5.638405 -0.773935 -1.178594 24 6 0 3.952379 -0.572937 0.483681 25 6 0 -2.967387 3.596912 -0.254066 26 6 0 5.120591 -0.540820 1.252533 27 6 0 4.028767 -0.250213 -0.875014 28 6 0 6.331272 -0.193819 0.685539 29 6 0 5.234887 0.097466 -1.453338 30 6 0 6.394906 0.127986 -0.674323 31 6 0 7.643792 0.485079 -1.264961 32 1 0 -1.519391 -1.987156 1.024922 33 1 0 -0.332458 1.112524 1.137364 34 1 0 -1.699277 0.378663 1.995713 35 1 0 -0.097714 -2.051153 -1.674372 36 1 0 -1.754217 -2.608792 -1.389360 37 1 0 -0.395101 -3.448635 -0.632378 38 1 0 -1.020613 1.253142 -1.304486 39 1 0 -2.679144 0.062793 -2.540889 40 1 0 -5.972219 -1.247800 0.898243 41 1 0 -5.068748 -0.268266 -3.174898 42 1 0 -3.646962 1.972264 2.349068 43 1 0 3.070683 -1.162189 3.224201 44 1 0 -3.088485 4.355627 -1.008818 45 1 0 5.089035 -0.794200 2.302653 46 1 0 3.126079 -0.275564 -1.466772 47 1 0 7.228955 -0.172748 1.286087 48 1 0 5.285577 0.346229 -2.503457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522112 4.239975 6.279265 0.000000 5 N 4.942354 3.366748 6.041701 2.975198 0.000000 6 N 2.557715 5.334865 8.665457 3.075111 4.852489 7 N 5.854593 4.486239 6.287094 2.842120 1.350110 8 N 7.009122 4.506513 5.881875 4.799367 2.183729 9 N 9.329629 12.816790 15.680974 9.467090 11.204487 10 C 3.788366 2.866476 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343816 2.384487 3.809190 12 C 3.545012 2.882659 6.362341 2.397899 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953956 4.148034 6.361332 2.803683 4.993016 15 C 1.743805 4.156428 7.804037 2.978351 4.288661 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196509 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248156 9.919720 4.310850 5.658342 19 C 6.518451 2.334353 2.339794 4.850027 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786257 3.394196 5.781245 4.212375 1.339189 22 C 1.710787 5.992986 10.103443 5.031238 5.788252 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621286 11.064229 5.107898 6.655869 25 C 6.973553 4.993367 6.160705 4.057590 2.083716 26 C 4.694502 8.699800 12.364148 6.454760 7.741217 27 C 4.962210 8.051367 10.994281 4.856153 6.813894 28 C 6.065377 9.971511 13.457529 7.380582 8.789974 29 C 6.276753 9.409193 12.205200 6.025941 7.982349 30 C 6.749415 10.294699 13.389470 7.200004 8.901671 31 C 8.172471 11.682657 14.641527 8.428014 10.155211 32 H 2.789561 2.395099 6.057109 3.295463 4.034118 33 H 3.240594 3.871195 7.397572 2.523565 2.072565 34 H 3.183502 2.296039 6.430383 3.339085 2.055231 35 H 4.384611 4.979914 6.916342 2.506291 5.178960 36 H 4.821516 3.970782 5.429569 3.086543 5.112263 37 H 3.909499 4.675128 7.043734 3.828527 5.900425 38 H 5.132745 4.527242 6.306943 0.971598 2.521956 39 H 6.389907 4.478686 4.486872 2.328356 3.895428 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647377 2.983559 5.846413 4.863019 2.123997 43 H 2.443171 6.796136 11.060209 6.060588 6.583554 44 H 7.927259 5.987041 6.570666 4.656487 3.121264 45 H 4.424298 8.665516 12.604129 6.933573 7.927375 46 H 4.889408 7.439635 10.073818 3.960936 6.203842 47 H 6.763424 10.822331 14.447702 8.406667 9.668282 48 H 7.096959 9.889584 12.319879 6.203430 8.333737 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588298 10.907362 12.993706 0.000000 10 C 3.203596 2.955888 4.401566 10.335884 0.000000 11 C 2.479067 4.452978 5.824478 10.007225 1.553616 12 C 3.571670 2.419928 3.593915 10.417840 1.543447 13 C 4.634497 3.282767 4.147005 11.753337 1.526401 14 C 2.980112 5.376521 6.881287 10.009057 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.074001 4.243037 12.870075 2.558147 17 C 5.433190 3.603218 4.520617 12.107330 2.540244 18 C 1.375602 6.059644 7.810437 6.845167 4.387777 19 C 6.825216 4.961070 4.703908 14.153522 3.846275 20 C 6.768041 4.570380 4.956949 13.451823 3.829383 21 C 6.077082 2.197288 1.320604 12.465354 3.520353 22 C 2.309027 6.450723 7.899293 7.753629 4.738976 23 C 7.344326 5.143731 5.022606 14.391884 4.310509 24 C 2.447714 6.828962 8.740604 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056182 4.057658 26 C 3.733665 7.964344 9.783090 4.820105 6.772577 27 C 2.818810 6.726039 8.820885 4.821162 5.583816 28 C 4.864073 8.859513 10.766897 3.501709 7.874921 29 C 4.200172 7.760611 9.897470 3.502327 6.874973 30 C 5.054678 8.771972 10.823355 2.586346 7.923597 31 C 6.447315 9.923492 12.000288 1.159432 9.242800 32 H 3.318514 4.918138 5.905808 10.903842 2.133096 33 H 3.009266 2.714331 4.196647 9.447836 2.149970 34 H 3.970101 3.295146 3.911263 11.019800 2.194022 35 H 2.724928 5.315168 7.083204 9.201421 2.808496 36 H 4.012182 5.451107 6.766312 10.954651 2.749904 37 H 3.220534 6.383693 7.831298 10.052213 3.485320 38 H 3.785389 2.023709 4.124754 9.701102 1.926958 39 H 5.190209 3.553069 4.895184 11.388029 2.706832 40 H 7.567104 5.763454 5.184495 15.004683 4.704684 41 H 7.498280 5.178862 5.597474 13.841089 4.699171 42 H 6.380118 3.221573 2.148081 13.023921 3.914667 43 H 3.348277 7.279883 8.623249 7.724594 5.746879 44 H 7.235140 2.096529 2.143890 12.302811 4.891475 45 H 4.094125 8.310561 9.964010 5.620195 7.047815 46 H 2.436319 6.033230 8.186623 5.638311 4.822883 47 H 5.827643 9.779017 11.618105 3.482617 8.843540 48 H 4.826864 7.952448 10.154444 3.483842 7.215636 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844047 4.482837 17 C 3.536632 3.650111 1.392175 3.571938 4.870410 18 C 3.659602 4.394539 5.859301 4.258458 2.213747 19 C 4.437277 4.369052 2.443102 4.855181 5.814928 20 C 4.710687 4.804970 2.431594 4.632976 6.124947 21 C 4.792896 2.523497 3.431466 5.994564 5.374464 22 C 3.902166 4.470809 6.135978 4.769224 2.429485 23 C 5.049414 5.067310 2.784126 5.159035 6.496032 24 C 4.918520 5.535104 6.990648 5.288246 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147301 6.638948 8.275041 6.577944 4.716044 27 C 5.190247 5.836538 7.009388 5.292786 4.106864 28 C 7.333148 7.781367 9.375353 7.636062 5.959615 29 C 6.548326 7.106704 8.274701 6.556259 5.488580 30 C 7.509682 7.990245 9.379750 7.630772 6.286759 31 C 8.881302 9.318958 10.677020 8.928600 7.695299 32 H 1.090549 2.804209 2.630061 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715432 1.085561 2.893360 4.193995 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555817 4.884034 40 H 5.154904 5.039776 3.415740 5.647361 6.464765 41 H 5.585542 5.718329 3.413964 5.322377 6.973638 42 H 4.943566 2.859406 3.756029 6.230379 5.513554 43 H 4.933837 5.327195 7.129319 5.814303 3.485492 44 H 6.436401 4.443111 4.781299 7.211872 7.010413 45 H 6.334658 6.777511 8.535798 6.905179 4.843901 46 H 4.534673 5.273676 6.173911 4.508254 3.698185 47 H 8.271240 8.664148 10.352617 8.618343 6.853758 48 H 7.007783 7.566677 8.529085 6.864939 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408038 4.183934 6.830058 4.136322 4.805883 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081437 25 C 4.524542 4.140081 7.341895 5.119411 4.771200 26 C 9.088657 9.062320 2.503127 10.449567 10.429622 27 C 8.083587 7.493215 2.473751 9.371927 8.858366 28 C 10.279474 10.050054 3.768673 11.630492 11.427489 29 C 9.398902 8.655085 3.749946 10.668653 10.007266 30 C 10.423438 9.872584 4.258851 11.734922 11.240853 31 C 11.765846 11.086571 5.685745 13.061302 12.442730 32 H 2.761963 3.826877 4.305871 3.979014 4.792613 33 H 4.117499 4.453789 3.623410 5.440114 5.704458 34 H 2.948090 4.201564 4.643211 4.234829 5.203657 35 H 4.563081 3.784566 4.041443 5.579343 4.944275 36 H 3.389067 2.933423 5.317399 4.164093 3.785489 37 H 4.564716 4.566463 4.301990 5.517955 5.515589 38 H 3.951067 2.847707 4.891039 4.997439 4.156182 39 H 3.342783 1.079644 6.516415 3.859795 2.142973 40 H 2.146600 3.859021 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348682 4.695142 7.058878 4.013349 5.210052 43 H 7.541533 8.249669 2.209993 8.886758 9.511148 44 H 5.392499 4.653836 8.080499 5.858782 5.166834 45 H 9.207577 9.450946 2.733345 10.575041 10.795988 46 H 7.326637 6.542184 2.658613 8.566856 7.892338 47 H 11.205723 11.074154 4.641507 12.567284 12.451741 48 H 9.739357 8.740273 4.614599 10.950925 10.054588 21 22 23 24 25 21 C 0.000000 22 C 6.790645 0.000000 23 C 4.761882 8.799299 0.000000 24 C 7.886256 2.532456 9.735846 0.000000 25 C 2.086434 7.654711 5.205131 8.112649 0.000000 26 C 8.909310 3.020020 11.032711 1.398886 9.209020 27 C 8.119575 3.764358 9.686106 1.398585 8.008252 28 C 9.988967 4.399601 12.127848 2.417355 10.085512 29 C 9.289050 4.943648 10.911614 2.417915 8.997870 30 C 10.165422 5.203435 12.077596 2.792526 9.993127 31 C 11.419090 6.606939 13.342014 4.219440 11.104167 32 H 4.767975 4.222394 4.826351 5.677432 5.908834 33 H 3.239567 3.778682 6.088963 4.650582 3.879576 34 H 2.642878 4.400804 5.188587 5.927310 4.126346 35 H 6.314421 4.843174 5.707569 4.821366 6.492528 36 H 5.973640 5.788562 4.300934 6.341785 6.424285 37 H 6.864324 4.693493 5.911396 5.330649 7.509960 38 H 3.744677 5.588626 5.044690 5.591311 3.222820 39 H 4.670508 7.182332 3.363508 7.316371 4.219317 40 H 4.586922 8.499820 2.156208 9.956152 5.816190 41 H 5.637992 9.353354 2.136689 9.739547 5.280774 42 H 1.077129 6.817872 4.894063 8.228470 3.142867 43 H 7.506554 1.076265 9.766450 2.938547 8.438345 44 H 3.127194 8.502548 5.730910 8.723077 1.077017 45 H 9.006394 2.722206 11.278186 2.156294 9.524947 46 H 7.535281 4.024985 8.783371 2.139035 7.321000 47 H 10.824910 5.058450 13.115069 3.397051 10.979425 48 H 9.656252 5.881782 11.060896 3.397835 9.150853 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699347 4.992694 6.805584 6.223939 7.036260 34 H 6.921587 6.437938 8.156838 7.749688 8.526883 35 H 6.170784 4.572767 7.095824 5.753438 6.921189 36 H 7.649778 6.266606 8.689790 7.495033 8.626091 37 H 6.513919 5.464374 7.587808 6.704147 7.674515 38 H 6.889922 5.285901 7.752684 6.363098 7.526819 39 H 8.694267 6.918756 9.574095 7.988483 9.264271 40 H 11.120961 10.205848 12.350385 11.529914 12.542390 41 H 11.113013 9.383740 12.036153 10.452867 11.739901 42 H 9.186293 8.616898 10.345260 9.841769 10.648069 43 H 2.911306 4.307342 4.244289 5.305647 5.283323 44 H 9.822313 8.478617 10.597176 9.359918 10.388433 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353766 3.321065 0.000000 34 H 9.896275 2.563571 1.772995 0.000000 35 H 8.156654 3.051466 4.239082 4.683859 0.000000 36 H 9.894953 2.504063 4.717408 4.515156 1.770931 37 H 8.972072 2.479232 4.892861 4.822443 1.768374 38 H 8.698471 4.021748 2.540859 3.480893 3.450641 39 H 10.410059 4.273445 4.487585 4.651954 3.447231 40 H 13.895254 4.515570 6.118433 4.701899 6.463245 41 H 12.877270 5.761164 6.552453 6.205407 5.490123 42 H 11.947973 4.685823 3.632261 2.541240 6.706200 43 H 6.616600 5.156179 4.594625 5.161000 5.901272 44 H 11.411771 6.843176 4.766498 5.174297 7.101726 45 H 4.570690 6.835718 5.863965 6.895724 6.655751 46 H 4.585743 5.542425 4.546404 5.975021 3.686279 47 H 2.666960 8.938335 7.671310 8.973347 8.122364 48 H 2.667270 8.012599 6.738331 8.308537 5.951020 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052684 4.603194 2.386703 0.000000 40 H 4.987681 6.187949 5.968679 4.938585 0.000000 41 H 4.433094 6.198559 4.711743 2.494348 4.285583 42 H 6.208414 6.989261 4.556678 5.338018 4.228537 43 H 6.830613 5.666807 6.563652 8.233915 9.337638 44 H 7.101283 8.264535 3.740178 4.576377 6.584163 45 H 7.984599 6.762854 7.384502 9.194507 11.159277 46 H 5.409921 4.812828 4.422480 5.913445 9.450797 47 H 9.684509 8.516935 8.763538 10.624107 13.250553 48 H 7.715703 7.083223 6.482905 7.969851 11.868044 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392204 7.464409 0.000000 44 H 5.476654 4.155445 9.289785 0.000000 45 H 11.552521 9.163686 2.249092 10.215596 0.000000 46 H 8.370958 8.092432 4.774348 7.763920 4.281442 47 H 13.082164 11.136273 4.693241 11.498797 2.449258 48 H 10.394253 10.294720 6.323540 9.403943 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260738835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862529846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3521. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3521. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000623 -0.000003389 -0.000002083 2 9 0.000000353 -0.000003520 -0.000000918 3 9 0.000000219 -0.000000188 -0.000000660 4 8 -0.000000251 0.000001374 0.000000620 5 7 -0.000000790 -0.000001847 0.000003069 6 7 0.000000296 0.000000213 -0.000001413 7 7 -0.000000746 -0.000000201 0.000004029 8 7 -0.000001004 -0.000002340 0.000005389 9 7 -0.000000429 0.000005190 0.000000587 10 6 0.000000114 -0.000000381 -0.000000012 11 6 0.000000434 -0.000000538 -0.000001819 12 6 -0.000000182 -0.000001860 0.000001388 13 6 0.000000039 -0.000000287 -0.000000253 14 6 0.000000746 0.000000975 -0.000003253 15 6 0.000000594 -0.000001024 -0.000001801 16 6 0.000000149 -0.000001936 -0.000000586 17 6 -0.000000059 0.000001361 0.000000112 18 6 0.000000197 -0.000000688 -0.000001417 19 6 0.000000383 -0.000001895 -0.000000776 20 6 -0.000000088 0.000001402 -0.000000074 21 6 -0.000000684 -0.000003115 0.000003648 22 6 0.000000503 -0.000002465 -0.000001522 23 6 0.000000084 -0.000000221 -0.000000596 24 6 0.000000271 0.000000643 -0.000000916 25 6 -0.000001423 -0.000000691 0.000005134 26 6 0.000000280 -0.000000047 -0.000000921 27 6 -0.000000016 0.000002532 -0.000000640 28 6 0.000000066 0.000001124 -0.000000500 29 6 -0.000000178 0.000003659 -0.000000076 30 6 -0.000000110 0.000003028 -0.000000230 31 6 -0.000000286 0.000004219 0.000000294 32 1 0.000000736 -0.000001907 -0.000002495 33 1 -0.000000324 -0.000001663 0.000001732 34 1 -0.000000030 -0.000003331 0.000000686 35 1 0.000000510 0.000002246 -0.000002664 36 1 0.000000733 0.000001339 -0.000003298 37 1 0.000001036 0.000000743 -0.000004563 38 1 -0.000000549 0.000001461 0.000001926 39 1 -0.000000220 0.000002616 0.000000415 40 1 0.000000435 -0.000003184 -0.000001160 41 1 -0.000000178 0.000002700 0.000000114 42 1 -0.000000484 -0.000004357 0.000002996 43 1 0.000000588 -0.000003396 -0.000001657 44 1 -0.000001501 0.000000402 0.000006286 45 1 0.000000388 -0.000001484 -0.000001313 46 1 -0.000000042 0.000002999 -0.000000440 47 1 0.000000121 0.000000600 -0.000000597 48 1 -0.000000324 0.000005131 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000045 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= -2.23D-11 DEPred=-7.82D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00330 0.00357 0.00615 Eigenvalues --- 0.00779 0.00980 0.01395 0.01421 0.01595 Eigenvalues --- 0.01713 0.01858 0.01934 0.02110 0.02121 Eigenvalues --- 0.02179 0.02186 0.02191 0.02224 0.02230 Eigenvalues --- 0.02231 0.02247 0.02256 0.02266 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02425 Eigenvalues --- 0.02511 0.02539 0.03185 0.03349 0.04010 Eigenvalues --- 0.04942 0.05173 0.05330 0.05510 0.05667 Eigenvalues --- 0.05745 0.05861 0.05961 0.06261 0.06511 Eigenvalues --- 0.07728 0.08082 0.08602 0.09270 0.12503 Eigenvalues --- 0.14890 0.15364 0.15578 0.15958 0.15978 Eigenvalues --- 0.15998 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16018 0.16045 0.16061 0.16732 0.17026 Eigenvalues --- 0.17827 0.19477 0.20028 0.22013 0.22050 Eigenvalues --- 0.22645 0.22977 0.23281 0.23909 0.24100 Eigenvalues --- 0.24168 0.24532 0.24725 0.25006 0.25043 Eigenvalues --- 0.25099 0.25430 0.25887 0.26759 0.27716 Eigenvalues --- 0.28503 0.29170 0.29591 0.30266 0.31595 Eigenvalues --- 0.32963 0.33508 0.33921 0.34769 0.34967 Eigenvalues --- 0.34986 0.35033 0.35154 0.35356 0.35786 Eigenvalues --- 0.35926 0.35934 0.35969 0.36018 0.36065 Eigenvalues --- 0.36152 0.36275 0.36405 0.36504 0.36572 Eigenvalues --- 0.37125 0.41352 0.42188 0.42911 0.43206 Eigenvalues --- 0.43542 0.44502 0.45915 0.46008 0.47095 Eigenvalues --- 0.47200 0.47428 0.48023 0.48205 0.48334 Eigenvalues --- 0.48644 0.49829 0.50138 0.50537 0.52504 Eigenvalues --- 0.53491 0.53704 0.55866 0.57410 0.61266 Eigenvalues --- 0.64753 0.65356 1.28282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.43840586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49466485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 0.00000 0.00000 -1.01275 D11 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00001 0.00001 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.911687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570495 2.601822 2 9 0 -3.556457 -0.945768 1.733654 3 9 0 -6.924673 -0.955655 -1.506396 4 8 0 -0.782367 0.315555 -1.214377 5 7 0 -2.183196 1.986167 0.810107 6 7 0 1.563178 -1.044156 0.236812 7 7 0 -1.974626 2.727573 -0.298773 8 7 0 -3.796986 3.457329 0.804350 9 7 0 8.658710 0.774851 -1.744837 10 6 0 -1.502786 -0.184659 -0.115626 11 6 0 -0.864155 -1.546699 0.272599 12 6 0 -1.375823 0.813210 1.054999 13 6 0 -2.968340 -0.395537 -0.486549 14 6 0 -0.773669 -2.474243 -0.935800 15 6 0 0.491475 -1.365340 0.888590 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407583 -0.220028 -1.795905 18 6 0 2.655857 -0.935368 1.065365 19 6 0 -5.260857 -0.963161 0.138686 20 6 0 -4.734909 -0.405251 -2.157414 21 6 0 -3.278575 2.424586 1.443637 22 6 0 2.396177 -1.184050 2.385800 23 6 0 -5.638401 -0.773934 -1.178611 24 6 0 3.952387 -0.572936 0.483674 25 6 0 -2.967418 3.596911 -0.254021 26 6 0 5.120584 -0.540739 1.252546 27 6 0 4.028795 -0.250304 -0.875042 28 6 0 6.331269 -0.193755 0.685551 29 6 0 5.234920 0.097356 -1.453368 30 6 0 6.394923 0.127953 -0.674333 31 6 0 7.643814 0.485027 -1.264973 32 1 0 -1.519382 -1.987158 1.024909 33 1 0 -0.332476 1.112528 1.137391 34 1 0 -1.699294 0.378645 1.995724 35 1 0 -0.097709 -2.051118 -1.674387 36 1 0 -1.754208 -2.608772 -1.389378 37 1 0 -0.395084 -3.448612 -0.632407 38 1 0 -1.020620 1.253171 -1.304460 39 1 0 -2.679142 0.062836 -2.540883 40 1 0 -5.972219 -1.247835 0.898217 41 1 0 -5.068742 -0.268227 -3.174905 42 1 0 -3.646988 1.972232 2.349095 43 1 0 3.070680 -1.162156 3.224198 44 1 0 -3.088520 4.355635 -1.008765 45 1 0 5.089013 -0.794040 2.302685 46 1 0 3.126119 -0.275714 -1.466816 47 1 0 7.228939 -0.172623 1.286115 48 1 0 5.285625 0.346045 -2.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522095 4.239976 6.279265 0.000000 5 N 4.942329 3.366753 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075118 4.852509 7 N 5.854567 4.486243 6.287088 2.842119 1.350110 8 N 7.009098 4.506520 5.881870 4.799368 2.183728 9 N 9.329630 12.816815 15.680986 9.467116 11.204551 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121585 6.343819 2.384487 3.809190 12 C 3.544989 2.882662 6.362339 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148027 6.361331 2.803686 4.993016 15 C 1.743805 4.156432 7.804040 2.978347 4.288662 16 C 5.208518 1.352435 3.580241 3.719489 3.281720 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248165 9.919723 4.310849 5.658353 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350029 4.101380 2.349858 4.126920 4.586534 21 C 5.786234 3.394203 5.781241 4.212375 1.339189 22 C 1.710787 5.992990 10.103444 5.031226 5.788241 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621299 11.064235 5.107905 6.655896 25 C 6.973527 4.993371 6.160696 4.057589 2.083716 26 C 4.694501 8.699802 12.364146 6.454749 7.741202 27 C 4.962213 8.051398 10.994297 4.856194 6.813983 28 C 6.065377 9.971518 13.457530 7.380579 8.789977 29 C 6.276755 9.409226 12.205217 6.025983 7.982442 30 C 6.749416 10.294720 13.389480 7.200024 8.901722 31 C 8.172472 11.682680 14.641539 8.428037 10.155270 32 H 2.789562 2.395097 6.057117 3.295464 4.034117 33 H 3.240564 3.871197 7.397571 2.523566 2.072565 34 H 3.183483 2.296042 6.430380 3.339085 2.055231 35 H 4.384619 4.979908 6.916335 2.506293 5.178961 36 H 4.821522 3.970770 5.429566 3.086549 5.112262 37 H 3.909516 4.675121 7.043736 3.828529 5.900425 38 H 5.132723 4.527244 6.306943 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895420 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749471 5.411930 42 H 5.647357 2.983569 5.846413 4.863020 2.123997 43 H 2.443170 6.796139 11.060210 6.060574 6.583540 44 H 7.927232 5.987044 6.570655 4.656486 3.121263 45 H 4.424296 8.665505 12.604121 6.933544 7.927318 46 H 4.889413 7.439678 10.073843 3.961009 6.203976 47 H 6.763422 10.822330 14.447698 8.406653 9.668260 48 H 7.096962 9.889627 12.319903 6.203492 8.333865 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022594 2.251759 0.000000 9 N 7.588299 10.907432 12.993784 0.000000 10 C 3.203605 2.955887 4.401567 10.335908 0.000000 11 C 2.479067 4.452978 5.824479 10.007227 1.553616 12 C 3.571689 2.419928 3.593915 10.417889 1.543447 13 C 4.634503 3.282764 4.147005 11.753357 1.526401 14 C 2.980105 5.376521 6.881287 10.009042 2.538993 15 C 1.294806 4.923761 6.454156 8.844155 2.525774 16 C 5.503392 4.074000 4.243040 12.870096 2.558147 17 C 5.433194 3.603210 4.520610 12.107346 2.540244 18 C 1.375602 6.059652 7.810448 6.845168 4.387781 19 C 6.825221 4.961068 4.703908 14.153540 3.846275 20 C 6.768044 4.570371 4.956942 13.451836 3.829383 21 C 6.077102 2.197288 1.320604 12.465423 3.520354 22 C 2.309027 6.450709 7.899282 7.753630 4.738969 23 C 7.344331 5.143725 5.022602 14.391899 4.310510 24 C 2.447715 6.828988 8.740633 5.378872 5.501712 25 C 6.504362 1.320374 1.351967 12.056260 4.057656 26 C 3.733668 7.964324 9.783072 4.820105 6.772571 27 C 2.818809 6.726136 8.820984 4.821162 5.583853 28 C 4.864076 8.859512 10.766898 3.501709 7.874921 29 C 4.200172 7.760714 9.897578 3.502327 6.875011 30 C 5.054679 8.772026 10.823413 2.586346 7.923616 31 C 6.447316 9.923555 12.000358 1.159432 9.242823 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009291 2.714332 4.196647 9.447893 2.149971 34 H 3.970121 3.295145 3.911263 11.019847 2.194021 35 H 2.724923 5.315169 7.083204 9.201409 2.808495 36 H 4.012178 5.451108 6.766311 10.954639 2.749905 37 H 3.220520 6.383692 7.831299 10.052180 3.485320 38 H 3.785399 2.023708 4.124755 9.701142 1.926958 39 H 5.190212 3.553058 4.895176 11.388044 2.706831 40 H 7.567110 5.763454 5.184498 15.004702 4.704684 41 H 7.498283 5.178851 5.597463 13.841100 4.699171 42 H 6.380138 3.221573 2.148080 13.023986 3.914669 43 H 3.348277 7.279865 8.623234 7.724596 5.746871 44 H 7.235157 2.096529 2.143890 12.302895 4.891474 45 H 4.094130 8.310496 9.963941 5.620195 7.047794 46 H 2.436316 6.033379 8.186770 5.638310 4.822942 47 H 5.827646 9.778989 11.618076 3.482617 8.843532 48 H 4.826863 7.952595 10.154596 3.483842 7.215687 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536636 3.650108 1.392175 3.571941 4.870411 18 C 3.659602 4.394550 5.859305 4.258456 2.213747 19 C 4.437279 4.369052 2.443102 4.855177 5.814931 20 C 4.710691 4.804967 2.431594 4.632978 6.124949 21 C 4.792897 2.523497 3.431466 5.994564 5.374467 22 C 3.902165 4.470801 6.135975 4.769229 2.429484 23 C 5.049417 5.067309 2.784126 5.159033 6.496034 24 C 4.918520 5.535128 6.990656 5.288240 3.573483 25 C 5.581915 3.463481 3.999214 6.491245 6.155765 26 C 6.147304 6.638938 8.275037 6.577957 4.716045 27 C 5.190248 5.836610 7.009416 5.292755 4.106864 28 C 7.333151 7.781371 9.375354 7.636069 5.959616 29 C 6.548327 7.106777 8.274730 6.556229 5.488581 30 C 7.509684 7.990286 9.379766 7.630761 6.286761 31 C 8.881304 9.319003 10.677039 8.928586 7.695300 32 H 1.090549 2.804206 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443722 4.166257 2.623095 34 H 2.715432 1.085561 2.893358 4.193994 3.011096 35 H 2.152355 4.157824 3.520289 1.086954 2.717771 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753733 3.735305 39 H 3.714897 3.897701 2.124624 3.555824 4.884033 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585546 5.718325 3.413964 5.322381 6.973640 42 H 4.943569 2.859407 3.756031 6.230379 5.513560 43 H 4.933836 5.327184 7.129314 5.814308 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010412 45 H 6.334663 6.777468 8.535782 6.905209 4.843904 46 H 4.534672 5.273784 6.173955 4.508199 3.698185 47 H 8.271243 8.664134 10.352610 8.618359 6.853760 48 H 7.007783 7.566775 8.529126 6.864894 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408041 4.183929 6.830071 4.136323 4.805877 22 C 6.629360 7.218007 1.368512 7.983012 8.491154 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712988 1.466531 9.227955 9.081441 25 C 4.524542 4.140070 7.341904 5.119408 4.771188 26 C 9.088656 9.062314 2.503128 10.449566 10.429617 27 C 8.083614 7.493238 2.473752 9.371949 8.858385 28 C 10.279477 10.050052 3.768673 11.630495 11.427487 29 C 9.398930 8.655109 3.749947 10.668677 10.007286 30 C 10.423455 9.872596 4.258852 11.734937 11.240863 31 C 11.765865 11.086585 5.685746 13.061318 12.442742 32 H 2.761966 3.826884 4.305870 3.979019 4.792622 33 H 4.117499 4.453787 3.623423 5.440114 5.704456 34 H 2.948089 4.201561 4.643225 4.234827 5.203653 35 H 4.563075 3.784564 4.041443 5.579336 4.944271 36 H 3.389058 2.933430 5.317397 4.164085 3.785494 37 H 4.564712 4.566468 4.301984 5.517953 5.515594 38 H 3.951068 2.847705 4.891039 4.997440 4.156180 39 H 3.342784 1.079644 6.516414 3.859795 2.142973 40 H 2.146600 3.859021 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348687 4.695140 7.058892 4.013353 5.210050 43 H 7.541533 8.249663 2.209994 8.886760 9.511145 44 H 5.392498 4.653825 8.080507 5.858778 5.166820 45 H 9.207564 9.450930 2.733346 10.575032 10.795975 46 H 7.326677 6.542222 2.658614 8.566889 7.892368 47 H 11.205719 11.074146 4.641508 12.567281 12.451734 48 H 9.739395 8.740309 4.614599 10.950958 10.054617 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761879 8.799299 0.000000 24 C 7.886285 2.532457 9.735852 0.000000 25 C 2.086434 7.654698 5.205123 8.112677 0.000000 26 C 8.909295 3.020018 11.032709 1.398887 9.209000 27 C 8.119665 3.764361 9.686125 1.398585 8.008354 28 C 9.988969 4.399600 12.127849 2.417356 10.085511 29 C 9.289146 4.943650 10.911634 2.417915 8.997982 30 C 10.165476 5.203436 12.077607 2.792527 9.993186 31 C 11.419152 6.606940 13.342027 4.219441 11.104238 32 H 4.767974 4.222393 4.826358 5.677431 5.908832 33 H 3.239566 3.778669 6.088962 4.650611 3.879576 34 H 2.642878 4.400802 5.188584 5.927335 4.126346 35 H 6.314421 4.843180 5.707562 4.821362 6.492527 36 H 5.973639 5.788565 4.300932 6.341781 6.424283 37 H 6.864324 4.693501 5.911398 5.330634 7.509959 38 H 3.744678 5.588611 5.044690 5.591323 3.222819 39 H 4.670501 7.182325 3.363508 7.316374 4.219305 40 H 4.586925 8.499824 2.156208 9.956161 5.816189 41 H 5.637984 9.353351 2.136689 9.739549 5.280759 42 H 1.077129 6.817867 4.894063 8.228498 3.142866 43 H 7.506542 1.076265 9.766450 2.938548 8.438327 44 H 3.127194 8.502533 5.730901 8.723105 1.077017 45 H 9.006334 2.722202 11.278176 2.156295 9.524877 46 H 7.535414 4.024990 8.783400 2.139035 7.321154 47 H 10.824886 5.058447 13.115064 3.397051 10.979395 48 H 9.656386 5.881786 11.060924 3.397835 9.151013 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116268 8.060035 7.490504 8.366442 33 H 5.699334 4.992783 6.805588 6.224026 7.036308 34 H 6.921584 6.438003 8.156846 7.749754 8.526923 35 H 6.170799 4.572736 7.095834 5.753409 6.921180 36 H 7.649790 6.266580 8.689797 7.495007 8.626082 37 H 6.513936 5.464316 7.587814 6.704089 7.674489 38 H 6.889905 5.285965 7.752678 6.363165 7.526850 39 H 8.694258 6.918778 9.574091 7.988508 9.264281 40 H 11.120963 10.205870 12.350389 11.529937 12.542405 41 H 11.113008 9.383755 12.036150 10.452884 11.739908 42 H 9.186281 8.616982 10.345264 9.841858 10.648121 43 H 2.911302 4.307346 4.244286 5.305651 5.283325 44 H 9.822290 8.478722 10.597173 9.360035 10.388495 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353820 3.321062 0.000000 34 H 9.896319 2.563567 1.772995 0.000000 35 H 8.156643 3.051466 4.239088 4.683860 0.000000 36 H 9.894942 2.504062 4.717410 4.515151 1.770931 37 H 8.972042 2.479232 4.892863 4.822441 1.768374 38 H 8.698507 4.021748 2.540859 3.480893 3.450643 39 H 10.410072 4.273452 4.487583 4.651950 3.447232 40 H 13.895271 4.515574 6.118433 4.701898 6.463236 41 H 12.877279 5.761173 6.552450 6.205403 5.490120 42 H 11.948032 4.685823 3.632260 2.541240 6.706201 43 H 6.616602 5.156178 4.594608 5.160995 5.901278 44 H 11.411846 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863911 6.895689 6.655782 46 H 4.585742 5.542420 4.546536 5.975114 3.686219 47 H 2.666960 8.938338 7.671292 8.973338 8.122382 48 H 2.667271 8.012593 6.738448 8.308623 5.950975 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931916 4.790587 0.000000 39 H 3.052696 4.603202 2.386699 0.000000 40 H 4.987670 6.187945 5.968681 4.938585 0.000000 41 H 4.433102 6.198566 4.711741 2.494348 4.285583 42 H 6.208412 6.989262 4.556679 5.338015 4.228543 43 H 6.830617 5.666816 6.563635 8.233907 9.337642 44 H 7.101283 8.264534 3.740177 4.576363 6.584161 45 H 7.984626 6.762902 7.384456 9.194488 11.159270 46 H 5.409875 4.812733 4.422590 5.913484 9.450829 47 H 9.684525 8.516958 8.763516 10.624097 13.250552 48 H 7.715664 7.083141 6.483002 7.969888 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.392200 7.464400 0.000000 44 H 5.476636 4.155444 9.289765 0.000000 45 H 11.552508 9.163631 2.249081 10.215522 0.000000 46 H 8.370984 8.092554 4.774355 7.764080 4.281443 47 H 13.082156 11.136253 4.693235 11.498763 2.449256 48 H 10.394278 10.294843 6.323545 9.404114 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252565272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854356284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2444 684. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3400 3104. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000655 -0.000003266 -0.000002082 2 9 0.000000387 -0.000003523 -0.000000971 3 9 0.000000160 -0.000000202 -0.000000668 4 8 -0.000000142 0.000001312 0.000000624 5 7 -0.000000375 -0.000001855 0.000002962 6 7 0.000000400 0.000000162 -0.000001410 7 7 -0.000001265 -0.000000434 0.000004013 8 7 -0.000001213 -0.000002300 0.000004731 9 7 -0.000000395 0.000005286 0.000000575 10 6 0.000000092 -0.000000275 -0.000000088 11 6 0.000000503 -0.000000644 -0.000001949 12 6 -0.000000272 -0.000001739 0.000001355 13 6 0.000000004 -0.000000347 -0.000000173 14 6 0.000000680 0.000001001 -0.000003202 15 6 0.000000371 -0.000001105 -0.000001719 16 6 0.000000259 -0.000001925 -0.000000554 17 6 -0.000000085 0.000001315 0.000000069 18 6 0.000000362 -0.000000499 -0.000001249 19 6 0.000000357 -0.000001888 -0.000000787 20 6 -0.000000067 0.000001404 -0.000000083 21 6 -0.000000605 -0.000003027 0.000003790 22 6 0.000000612 -0.000002553 -0.000001763 23 6 0.000000123 -0.000000210 -0.000000606 24 6 0.000000176 0.000000605 -0.000000902 25 6 -0.000001104 -0.000000331 0.000005531 26 6 0.000000198 -0.000000067 -0.000001003 27 6 0.000000001 0.000002500 -0.000000447 28 6 0.000000094 0.000001106 -0.000000588 29 6 -0.000000211 0.000003723 -0.000000108 30 6 -0.000000146 0.000003034 -0.000000068 31 6 -0.000000253 0.000004096 0.000000268 32 1 0.000000641 -0.000001916 -0.000002475 33 1 -0.000000315 -0.000001678 0.000001728 34 1 -0.000000016 -0.000003317 0.000000792 35 1 0.000000535 0.000002279 -0.000002680 36 1 0.000000710 0.000001336 -0.000003320 37 1 0.000001047 0.000000737 -0.000004554 38 1 -0.000000572 0.000001420 0.000001941 39 1 -0.000000241 0.000002603 0.000000423 40 1 0.000000415 -0.000003179 -0.000001149 41 1 -0.000000157 0.000002693 0.000000130 42 1 -0.000000542 -0.000004492 0.000003180 43 1 0.000000573 -0.000003439 -0.000001700 44 1 -0.000001518 0.000000326 0.000006344 45 1 0.000000383 -0.000001523 -0.000001306 46 1 -0.000000035 0.000003048 -0.000000463 47 1 0.000000108 0.000000578 -0.000000625 48 1 -0.000000316 0.000005170 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000001892 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 0.000000053 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= 1.50D-11 DEPred=-1.91D-11 R=-7.85D-01 Trust test=-7.85D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00127 0.00251 0.00340 0.00389 0.00624 Eigenvalues --- 0.00773 0.00983 0.01388 0.01427 0.01595 Eigenvalues --- 0.01710 0.01860 0.01935 0.02111 0.02121 Eigenvalues --- 0.02179 0.02186 0.02191 0.02224 0.02231 Eigenvalues --- 0.02233 0.02247 0.02256 0.02268 0.02285 Eigenvalues --- 0.02296 0.02316 0.02321 0.02333 0.02426 Eigenvalues --- 0.02511 0.02539 0.03175 0.03431 0.04010 Eigenvalues --- 0.04941 0.05165 0.05321 0.05520 0.05668 Eigenvalues --- 0.05744 0.05882 0.05963 0.06291 0.06502 Eigenvalues --- 0.07733 0.08097 0.08588 0.09254 0.12550 Eigenvalues --- 0.14835 0.15359 0.15590 0.15972 0.15977 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16020 0.16046 0.16060 0.16795 0.17024 Eigenvalues --- 0.17795 0.19396 0.20093 0.22027 0.22055 Eigenvalues --- 0.22657 0.22963 0.23289 0.23892 0.24117 Eigenvalues --- 0.24178 0.24532 0.24724 0.25007 0.25053 Eigenvalues --- 0.25102 0.25473 0.25891 0.26804 0.27672 Eigenvalues --- 0.28512 0.29220 0.29594 0.30277 0.31544 Eigenvalues --- 0.32961 0.33491 0.33909 0.34833 0.34972 Eigenvalues --- 0.34992 0.35040 0.35149 0.35372 0.35792 Eigenvalues --- 0.35929 0.35938 0.35975 0.36018 0.36066 Eigenvalues --- 0.36156 0.36266 0.36416 0.36507 0.36569 Eigenvalues --- 0.37154 0.41344 0.42185 0.42907 0.43149 Eigenvalues --- 0.43545 0.44445 0.45881 0.46003 0.47122 Eigenvalues --- 0.47202 0.47432 0.48034 0.48220 0.48345 Eigenvalues --- 0.48657 0.49778 0.50164 0.50771 0.52492 Eigenvalues --- 0.53501 0.53709 0.55946 0.57462 0.61264 Eigenvalues --- 0.64819 0.65340 1.28279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.06463731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50316 0.49684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.760687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570513 2.601824 2 9 0 -3.556455 -0.945748 1.733661 3 9 0 -6.924677 -0.955654 -1.506381 4 8 0 -0.782366 0.315538 -1.214387 5 7 0 -2.183183 1.986170 0.810090 6 7 0 1.563175 -1.044158 0.236816 7 7 0 -1.974616 2.727566 -0.298796 8 7 0 -3.796966 3.457340 0.804331 9 7 0 8.658696 0.774891 -1.744827 10 6 0 -1.502785 -0.184665 -0.115631 11 6 0 -0.864158 -1.546705 0.272603 12 6 0 -1.375814 0.813211 1.054988 13 6 0 -2.968340 -0.395540 -0.486548 14 6 0 -0.773675 -2.474256 -0.935791 15 6 0 0.491472 -1.365348 0.888593 16 6 0 -3.929329 -0.768452 0.445790 17 6 0 -3.407585 -0.220044 -1.795905 18 6 0 2.655854 -0.935376 1.065368 19 6 0 -5.260858 -0.963149 0.138697 20 6 0 -4.734912 -0.405265 -2.157410 21 6 0 -3.278557 2.424600 1.443622 22 6 0 2.396177 -1.184068 2.385802 23 6 0 -5.638404 -0.773934 -1.178601 24 6 0 3.952383 -0.572936 0.483678 25 6 0 -2.967402 3.596912 -0.254044 26 6 0 5.120587 -0.540781 1.252540 27 6 0 4.028780 -0.250256 -0.875027 28 6 0 6.331270 -0.193787 0.685546 29 6 0 5.234903 0.097415 -1.453352 30 6 0 6.394914 0.127972 -0.674326 31 6 0 7.643802 0.485057 -1.264964 32 1 0 -1.519387 -1.987157 1.024915 33 1 0 -0.332465 1.112525 1.137375 34 1 0 -1.699284 0.378654 1.995717 35 1 0 -0.097711 -2.051138 -1.674380 36 1 0 -1.754213 -2.608782 -1.389370 37 1 0 -0.395095 -3.448626 -0.632392 38 1 0 -1.020618 1.253154 -1.304477 39 1 0 -2.679144 0.062810 -2.540887 40 1 0 -5.972219 -1.247814 0.898232 41 1 0 -5.068746 -0.268250 -3.174901 42 1 0 -3.646968 1.972253 2.349085 43 1 0 3.070681 -1.162178 3.224199 44 1 0 -3.088503 4.355631 -1.008793 45 1 0 5.089024 -0.794123 2.302669 46 1 0 3.126099 -0.275636 -1.466793 47 1 0 7.228946 -0.172686 1.286103 48 1 0 5.285601 0.346142 -2.503479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522105 4.239976 6.279265 0.000000 5 N 4.942344 3.366749 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665460 3.075114 4.852497 7 N 5.854584 4.486239 6.287089 2.842120 1.350110 8 N 7.009112 4.506516 5.881878 4.799370 2.183729 9 N 9.329629 12.816801 15.680981 9.467103 11.204515 10 C 3.788361 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545003 2.882660 6.362341 2.397899 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953960 4.148033 6.361332 2.803683 4.993016 15 C 1.743805 4.156431 7.804038 2.978350 4.288661 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196506 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248160 9.919722 4.310850 5.658346 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586539 21 C 5.786246 3.394200 5.781248 4.212377 1.339189 22 C 1.710787 5.992988 10.103443 5.031234 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621292 11.064232 5.107902 6.655880 25 C 6.973543 4.993367 6.160701 4.057592 2.083716 26 C 4.694502 8.699801 12.364148 6.454755 7.741208 27 C 4.962211 8.051382 10.994290 4.856173 6.813935 28 C 6.065377 9.971514 13.457530 7.380581 8.789973 29 C 6.276754 9.409209 12.205210 6.025961 7.982391 30 C 6.749415 10.294708 13.389476 7.200014 8.901694 31 C 8.172471 11.682667 14.641534 8.428025 10.155237 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240582 3.871196 7.397572 2.523566 2.072565 34 H 3.183494 2.296039 6.430381 3.339085 2.055231 35 H 4.384613 4.979913 6.916341 2.506292 5.178961 36 H 4.821518 3.970778 5.429569 3.086545 5.112262 37 H 3.909506 4.675126 7.043735 3.828528 5.900425 38 H 5.132737 4.527242 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411935 42 H 5.647366 2.983566 5.846420 4.863022 2.123997 43 H 2.443171 6.796137 11.060209 6.060583 6.583548 44 H 7.927249 5.987040 6.570660 4.656488 3.121264 45 H 4.424296 8.665510 12.604125 6.933560 7.927346 46 H 4.889411 7.439656 10.073832 3.960971 6.203905 47 H 6.763423 10.822329 14.447701 8.406661 9.668269 48 H 7.096961 9.889605 12.319893 6.203460 8.333797 6 7 8 9 10 6 N 0.000000 7 N 5.198918 0.000000 8 N 7.022583 2.251759 0.000000 9 N 7.588299 10.907395 12.993739 0.000000 10 C 3.203600 2.955887 4.401568 10.335895 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571678 2.419928 3.593915 10.417861 1.543447 13 C 4.634500 3.282763 4.147008 11.753346 1.526402 14 C 2.980109 5.376521 6.881289 10.009052 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073998 4.243040 12.870085 2.558148 17 C 5.433192 3.603213 4.520619 12.107338 2.540244 18 C 1.375602 6.059649 7.810441 6.845168 4.387779 19 C 6.825218 4.961066 4.703911 14.153531 3.846275 20 C 6.768042 4.570374 4.956952 13.451830 3.829383 21 C 6.077090 2.197288 1.320604 12.465382 3.520355 22 C 2.309027 6.450719 7.899287 7.753629 4.738973 23 C 7.344329 5.143725 5.022609 14.391892 4.310510 24 C 2.447715 6.828975 8.740615 5.378871 5.501707 25 C 6.504352 1.320374 1.351967 12.056218 4.057658 26 C 3.733667 7.964335 9.783078 4.820105 6.772574 27 C 2.818810 6.726086 8.820931 4.821162 5.583833 28 C 4.864075 8.859513 10.766894 3.501709 7.874921 29 C 4.200172 7.760661 9.897519 3.502327 6.874991 30 C 5.054679 8.771998 10.823380 2.586346 7.923606 31 C 6.447316 9.923522 12.000318 1.159432 9.242811 32 H 3.318514 4.918136 5.905809 10.903842 2.133096 33 H 3.009276 2.714333 4.196646 9.447861 2.149971 34 H 3.970109 3.295145 3.911263 11.019820 2.194021 35 H 2.724925 5.315168 7.083207 9.201417 2.808496 36 H 4.012180 5.451105 6.766314 10.954646 2.749904 37 H 3.220529 6.383692 7.831300 10.052200 3.485320 38 H 3.785395 2.023709 4.124757 9.701122 1.926958 39 H 5.190210 3.553063 4.895186 11.388037 2.706831 40 H 7.567107 5.763450 5.184498 15.004692 4.704684 41 H 7.498281 5.178855 5.597476 13.841096 4.699171 42 H 6.380125 3.221573 2.148081 13.023946 3.914670 43 H 3.348277 7.279878 8.623241 7.724595 5.746876 44 H 7.235148 2.096529 2.143890 12.302850 4.891475 45 H 4.094127 8.310530 9.963973 5.620195 7.047804 46 H 2.436318 6.033302 8.186693 5.638310 4.822912 47 H 5.827644 9.779004 11.618087 3.482617 8.843536 48 H 4.826863 7.952518 10.154515 3.483842 7.215660 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870411 18 C 3.659602 4.394544 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431470 5.994566 5.374465 22 C 3.902165 4.470805 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535114 6.990652 5.288244 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638942 8.275039 6.577951 4.716044 27 C 5.190248 5.836571 7.009402 5.292772 4.106865 28 C 7.333150 7.781367 9.375354 7.636066 5.959616 29 C 6.548327 7.106737 8.274715 6.556246 5.488581 30 C 7.509683 7.990263 9.379758 7.630768 6.286760 31 C 8.881304 9.318978 10.677029 8.928595 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464767 41 H 5.585544 5.718328 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756035 6.230382 5.513556 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777489 8.535790 6.905194 4.843902 46 H 4.534673 5.273726 6.173933 4.508229 3.698186 47 H 8.271242 8.664139 10.352614 8.618351 6.853759 48 H 7.007783 7.566722 8.529106 6.864919 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742691 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183937 6.830062 4.136326 4.805886 22 C 6.629359 7.218010 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884228 7.712986 1.466531 9.227951 9.081440 25 C 4.524541 4.140078 7.341900 5.119409 4.771196 26 C 9.088656 9.062318 2.503127 10.449566 10.429620 27 C 8.083600 7.493227 2.473752 9.371938 8.858376 28 C 10.279475 10.050054 3.768673 11.630494 11.427489 29 C 9.398916 8.655098 3.749946 10.668665 10.007277 30 C 10.423447 9.872590 4.258851 11.734930 11.240859 31 C 11.765855 11.086579 5.685746 13.061310 12.442737 32 H 2.761965 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623415 5.440114 5.704457 34 H 2.948089 4.201562 4.643216 4.234827 5.203655 35 H 4.563080 3.784566 4.041443 5.579341 4.944274 36 H 3.389064 2.933425 5.317398 4.164091 3.785491 37 H 4.564715 4.566465 4.301988 5.517954 5.515590 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695148 7.058881 4.013357 5.210058 43 H 7.541533 8.249666 2.209994 8.886759 9.511147 44 H 5.392497 4.653833 8.080503 5.858778 5.166828 45 H 9.207570 9.450938 2.733346 10.575036 10.795982 46 H 7.326657 6.542204 2.658614 8.566873 7.892354 47 H 11.205721 11.074151 4.641507 12.567282 12.451738 48 H 9.739376 8.740292 4.614599 10.950942 10.054604 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761886 8.799299 0.000000 24 C 7.886267 2.532456 9.735850 0.000000 25 C 2.086434 7.654706 5.205128 8.112662 0.000000 26 C 8.909299 3.020019 11.032710 1.398886 9.209009 27 C 8.119616 3.764360 9.686116 1.398585 8.008301 28 C 9.988963 4.399600 12.127849 2.417355 10.085510 29 C 9.289093 4.943649 10.911624 2.417915 8.997923 30 C 10.165444 5.203435 12.077602 2.792527 9.993155 31 C 11.419116 6.606939 13.342021 4.219440 11.104200 32 H 4.767976 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778676 6.088963 4.650594 3.879576 34 H 2.642878 4.400803 5.188586 5.927321 4.126346 35 H 6.314423 4.843176 5.707568 4.821364 6.492530 36 H 5.973642 5.788563 4.300934 6.341783 6.424285 37 H 6.864326 4.693497 5.911397 5.330644 7.509961 38 H 3.744679 5.588622 5.044688 5.591319 3.222821 39 H 4.670510 7.182329 3.363508 7.316373 4.219315 40 H 4.586926 8.499822 2.156208 9.956156 5.816188 41 H 5.637994 9.353353 2.136689 9.739549 5.280770 42 H 1.077129 6.817867 4.894071 8.228479 3.142867 43 H 7.506547 1.076265 9.766450 2.938547 8.438338 44 H 3.127194 8.502543 5.730905 8.723091 1.077017 45 H 9.006361 2.722204 11.278181 2.156294 9.524912 46 H 7.535344 4.024987 8.783386 2.139035 7.321074 47 H 10.824894 5.058448 13.115067 3.397051 10.979409 48 H 9.656313 5.881784 11.060911 3.397835 9.150929 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366442 33 H 5.699339 4.992735 6.805583 6.223978 7.036281 34 H 6.921583 6.437967 8.156840 7.749718 8.526900 35 H 6.170792 4.572753 7.095829 5.753425 6.921185 36 H 7.649784 6.266594 8.689794 7.495021 8.626088 37 H 6.513929 5.464349 7.587814 6.704122 7.674505 38 H 6.889916 5.285933 7.752682 6.363131 7.526835 39 H 8.694263 6.918768 9.574094 7.988496 9.264277 40 H 11.120962 10.205859 12.350387 11.529925 12.542397 41 H 11.113011 9.383748 12.036152 10.452877 11.739905 42 H 9.186282 8.616934 10.345256 9.841808 10.648089 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822303 8.478668 10.597174 9.359974 10.388463 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353790 3.321064 0.000000 34 H 9.896294 2.563569 1.772995 0.000000 35 H 8.156650 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972061 2.479231 4.892862 4.822441 1.768374 38 H 8.698489 4.021748 2.540861 3.480893 3.450642 39 H 10.410067 4.273447 4.487585 4.651952 3.447232 40 H 13.895262 4.515572 6.118433 4.701898 6.463243 41 H 12.877276 5.761167 6.552452 6.205405 5.490123 42 H 11.947996 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594618 5.160998 5.901274 44 H 11.411807 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835721 5.863937 6.895705 6.655766 46 H 4.585742 5.542423 4.546466 5.975064 3.686251 47 H 2.666960 8.938337 7.671299 8.973340 8.122373 48 H 2.667270 8.012597 6.738385 8.308576 5.951000 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052687 4.603197 2.386700 0.000000 40 H 4.987678 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208417 6.989264 4.556680 5.338022 4.228545 43 H 6.830614 5.666811 6.563647 8.233912 9.337639 44 H 7.101283 8.264535 3.740179 4.576374 6.584160 45 H 7.984612 6.762878 7.384482 9.194499 11.159273 46 H 5.409900 4.812784 4.422534 5.913465 9.450813 47 H 9.684517 8.516948 8.763529 10.624103 13.250552 48 H 7.715685 7.083186 6.482952 7.969870 11.868060 41 42 43 44 45 41 H 0.000000 42 H 6.128273 0.000000 43 H 10.392203 7.464402 0.000000 44 H 5.476647 4.155445 9.289778 0.000000 45 H 11.552515 9.163653 2.249086 10.215561 0.000000 46 H 8.370972 8.092488 4.774352 7.763998 4.281442 47 H 13.082161 11.136257 4.693237 11.498781 2.449257 48 H 10.394267 10.294775 6.323543 9.404025 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898401 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9255746397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857537461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 484 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 484 431. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000663 -0.000003326 -0.000002063 2 9 0.000000402 -0.000003538 -0.000000886 3 9 0.000000195 -0.000000192 -0.000000678 4 8 -0.000000226 0.000001382 0.000000625 5 7 -0.000000736 -0.000001794 0.000003089 6 7 0.000000278 0.000000175 -0.000001411 7 7 -0.000000857 -0.000000236 0.000003963 8 7 -0.000001113 -0.000002431 0.000005260 9 7 -0.000000414 0.000005197 0.000000591 10 6 0.000000040 -0.000000343 -0.000000000 11 6 0.000000476 -0.000000647 -0.000001921 12 6 -0.000000202 -0.000001914 0.000001348 13 6 0.000000069 -0.000000302 -0.000000188 14 6 0.000000715 0.000001027 -0.000003208 15 6 0.000000523 -0.000001048 -0.000001790 16 6 0.000000215 -0.000001896 -0.000000676 17 6 -0.000000086 0.000001350 0.000000079 18 6 0.000000303 -0.000000614 -0.000001365 19 6 0.000000308 -0.000001907 -0.000000813 20 6 -0.000000060 0.000001409 -0.000000082 21 6 -0.000000722 -0.000003033 0.000003670 22 6 0.000000506 -0.000002497 -0.000001589 23 6 0.000000114 -0.000000233 -0.000000522 24 6 0.000000235 0.000000633 -0.000000928 25 6 -0.000001220 -0.000000612 0.000005235 26 6 0.000000247 -0.000000047 -0.000000938 27 6 -0.000000009 0.000002509 -0.000000532 28 6 0.000000075 0.000001131 -0.000000585 29 6 -0.000000137 0.000003681 -0.000000083 30 6 -0.000000108 0.000003015 -0.000000174 31 6 -0.000000317 0.000004209 0.000000286 32 1 0.000000691 -0.000001904 -0.000002478 33 1 -0.000000316 -0.000001669 0.000001691 34 1 -0.000000014 -0.000003288 0.000000755 35 1 0.000000511 0.000002252 -0.000002660 36 1 0.000000724 0.000001329 -0.000003311 37 1 0.000001044 0.000000737 -0.000004561 38 1 -0.000000537 0.000001464 0.000001924 39 1 -0.000000228 0.000002611 0.000000411 40 1 0.000000441 -0.000003181 -0.000001157 41 1 -0.000000169 0.000002699 0.000000122 42 1 -0.000000491 -0.000004387 0.000003042 43 1 0.000000580 -0.000003417 -0.000001669 44 1 -0.000001521 0.000000391 0.000006302 45 1 0.000000384 -0.000001490 -0.000001311 46 1 -0.000000050 0.000003012 -0.000000457 47 1 0.000000115 0.000000597 -0.000000601 48 1 -0.000000323 0.000005134 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 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 DE= -3.64D-11 DEPred=-1.76D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00121 0.00239 0.00337 0.00356 0.00616 Eigenvalues --- 0.00777 0.00981 0.01390 0.01424 0.01596 Eigenvalues --- 0.01710 0.01859 0.01935 0.02111 0.02121 Eigenvalues --- 0.02180 0.02187 0.02194 0.02224 0.02231 Eigenvalues --- 0.02232 0.02247 0.02256 0.02266 0.02285 Eigenvalues --- 0.02296 0.02316 0.02321 0.02333 0.02429 Eigenvalues --- 0.02512 0.02539 0.03182 0.03437 0.04047 Eigenvalues --- 0.04941 0.05170 0.05328 0.05523 0.05668 Eigenvalues --- 0.05745 0.05888 0.05960 0.06292 0.06605 Eigenvalues --- 0.07751 0.08172 0.08598 0.09279 0.12497 Eigenvalues --- 0.14992 0.15366 0.15579 0.15954 0.15978 Eigenvalues --- 0.15998 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16019 0.16048 0.16061 0.16755 0.17047 Eigenvalues --- 0.17865 0.19437 0.20183 0.22009 0.22048 Eigenvalues --- 0.22649 0.23083 0.23274 0.23913 0.24141 Eigenvalues --- 0.24178 0.24533 0.24728 0.25004 0.25047 Eigenvalues --- 0.25102 0.25580 0.25894 0.26842 0.27782 Eigenvalues --- 0.28504 0.29228 0.29620 0.30261 0.31630 Eigenvalues --- 0.32964 0.33525 0.33958 0.34778 0.34961 Eigenvalues --- 0.34983 0.35029 0.35163 0.35370 0.35786 Eigenvalues --- 0.35928 0.35936 0.35969 0.36018 0.36068 Eigenvalues --- 0.36157 0.36285 0.36413 0.36505 0.36572 Eigenvalues --- 0.37121 0.41341 0.42185 0.42913 0.43211 Eigenvalues --- 0.43532 0.44515 0.45971 0.46027 0.47079 Eigenvalues --- 0.47190 0.47433 0.48033 0.48204 0.48356 Eigenvalues --- 0.48652 0.49790 0.50165 0.50733 0.52636 Eigenvalues --- 0.53494 0.53703 0.55902 0.57448 0.61434 Eigenvalues --- 0.64698 0.65352 1.28301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.03970669D-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: 0.63997 0.36003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 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-0.00000 0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.815353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570506 2.601823 2 9 0 -3.556455 -0.945755 1.733659 3 9 0 -6.924675 -0.955656 -1.506386 4 8 0 -0.782367 0.315545 -1.214384 5 7 0 -2.183189 1.986169 0.810096 6 7 0 1.563176 -1.044157 0.236815 7 7 0 -1.974621 2.727569 -0.298788 8 7 0 -3.796974 3.457336 0.804338 9 7 0 8.658702 0.774876 -1.744830 10 6 0 -1.502785 -0.184663 -0.115629 11 6 0 -0.864156 -1.546702 0.272601 12 6 0 -1.375818 0.813212 1.054992 13 6 0 -2.968340 -0.395539 -0.486549 14 6 0 -0.773673 -2.474250 -0.935794 15 6 0 0.491473 -1.365344 0.888592 16 6 0 -3.929329 -0.768455 0.445788 17 6 0 -3.407585 -0.220039 -1.795905 18 6 0 2.655856 -0.935373 1.065367 19 6 0 -5.260857 -0.963154 0.138694 20 6 0 -4.734911 -0.405261 -2.157411 21 6 0 -3.278564 2.424595 1.443628 22 6 0 2.396177 -1.184062 2.385801 23 6 0 -5.638403 -0.773935 -1.178604 24 6 0 3.952385 -0.572936 0.483676 25 6 0 -2.967408 3.596913 -0.254036 26 6 0 5.120586 -0.540766 1.252542 27 6 0 4.028786 -0.250273 -0.875033 28 6 0 6.331270 -0.193777 0.685548 29 6 0 5.234910 0.097394 -1.453357 30 6 0 6.394918 0.127964 -0.674328 31 6 0 7.643808 0.485045 -1.264967 32 1 0 -1.519385 -1.987157 1.024912 33 1 0 -0.332469 1.112527 1.137381 34 1 0 -1.699288 0.378652 1.995719 35 1 0 -0.097710 -2.051130 -1.674382 36 1 0 -1.754211 -2.608778 -1.389373 37 1 0 -0.395091 -3.448620 -0.632398 38 1 0 -1.020620 1.253160 -1.304472 39 1 0 -2.679144 0.062819 -2.540886 40 1 0 -5.972219 -1.247822 0.898227 41 1 0 -5.068745 -0.268243 -3.174902 42 1 0 -3.646976 1.972245 2.349089 43 1 0 3.070682 -1.162171 3.224198 44 1 0 -3.088510 4.355633 -1.008783 45 1 0 5.089020 -0.794094 2.302675 46 1 0 3.126107 -0.275663 -1.466802 47 1 0 7.228944 -0.172665 1.286108 48 1 0 5.285611 0.346108 -2.503488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522102 4.239976 6.279265 0.000000 5 N 4.942339 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075116 4.852502 7 N 5.854579 4.486240 6.287088 2.842120 1.350110 8 N 7.009107 4.506517 5.881876 4.799370 2.183729 9 N 9.329629 12.816807 15.680984 9.467109 11.204529 10 C 3.788359 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.544999 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148031 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248162 9.919722 4.310850 5.658350 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586537 21 C 5.786242 3.394201 5.781246 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621295 11.064233 5.107904 6.655887 25 C 6.973538 4.993369 6.160700 4.057592 2.083716 26 C 4.694501 8.699801 12.364147 6.454754 7.741207 27 C 4.962212 8.051388 10.994293 4.856182 6.813954 28 C 6.065377 9.971515 13.457530 7.380581 8.789976 29 C 6.276754 9.409216 12.205214 6.025970 7.982411 30 C 6.749416 10.294713 13.389478 7.200019 8.901705 31 C 8.172472 11.682672 14.641537 8.428031 10.155251 32 H 2.789561 2.395098 6.057114 3.295463 4.034117 33 H 3.240576 3.871196 7.397572 2.523566 2.072565 34 H 3.183490 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979912 6.916339 2.506293 5.178961 36 H 4.821520 3.970775 5.429567 3.086546 5.112262 37 H 3.909510 4.675124 7.043735 3.828528 5.900425 38 H 5.132733 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895424 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411933 42 H 5.647363 2.983567 5.846418 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060581 6.583547 44 H 7.927244 5.987042 6.570660 4.656488 3.121264 45 H 4.424296 8.665508 12.604123 6.933555 7.927337 46 H 4.889412 7.439665 10.073837 3.960986 6.203932 47 H 6.763423 10.822330 14.447700 8.406659 9.668268 48 H 7.096961 9.889613 12.319898 6.203473 8.333823 6 7 8 9 10 6 N 0.000000 7 N 5.198922 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588299 10.907411 12.993757 0.000000 10 C 3.203602 2.955887 4.401568 10.335900 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571682 2.419928 3.593915 10.417872 1.543447 13 C 4.634501 3.282763 4.147007 11.753351 1.526402 14 C 2.980107 5.376521 6.881289 10.009049 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503390 4.073999 4.243040 12.870090 2.558148 17 C 5.433193 3.603212 4.520617 12.107342 2.540244 18 C 1.375602 6.059651 7.810445 6.845168 4.387780 19 C 6.825219 4.961066 4.703910 14.153535 3.846275 20 C 6.768043 4.570373 4.956949 13.451834 3.829383 21 C 6.077095 2.197288 1.320604 12.465398 3.520355 22 C 2.309027 6.450717 7.899287 7.753629 4.738972 23 C 7.344329 5.143725 5.022607 14.391895 4.310510 24 C 2.447715 6.828981 8.740623 5.378872 5.501709 25 C 6.504357 1.320374 1.351967 12.056235 4.057658 26 C 3.733667 7.964333 9.783077 4.820105 6.772574 27 C 2.818810 6.726106 8.820951 4.821162 5.583841 28 C 4.864075 8.859515 10.766897 3.501709 7.874922 29 C 4.200172 7.760682 9.897542 3.502327 6.874999 30 C 5.054679 8.772010 10.823394 2.586346 7.923610 31 C 6.447316 9.923537 12.000335 1.159432 9.242816 32 H 3.318513 4.918136 5.905808 10.903842 2.133096 33 H 3.009282 2.714333 4.196646 9.447874 2.149971 34 H 3.970113 3.295145 3.911263 11.019830 2.194021 35 H 2.724924 5.315169 7.083206 9.201414 2.808496 36 H 4.012179 5.451106 6.766313 10.954644 2.749904 37 H 3.220525 6.383692 7.831300 10.052193 3.485320 38 H 3.785397 2.023709 4.124756 9.701131 1.926958 39 H 5.190211 3.553062 4.895183 11.388041 2.706831 40 H 7.567108 5.763451 5.184498 15.004696 4.704684 41 H 7.498282 5.178854 5.597472 13.841099 4.699171 42 H 6.380130 3.221573 2.148080 13.023961 3.914670 43 H 3.348277 7.279876 8.623240 7.724595 5.746875 44 H 7.235152 2.096529 2.143890 12.302869 4.891475 45 H 4.094128 8.310520 9.963963 5.620195 7.047801 46 H 2.436318 6.033331 8.186722 5.638310 4.822923 47 H 5.827645 9.779001 11.618085 3.482617 8.843535 48 H 4.826863 7.952548 10.154546 3.483842 7.215671 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394547 5.859304 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470805 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535120 6.990654 5.288243 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638941 8.275038 6.577953 4.716045 27 C 5.190248 5.836586 7.009408 5.292766 4.106865 28 C 7.333150 7.781369 9.375354 7.636067 5.959616 29 C 6.548328 7.106752 8.274722 6.556240 5.488581 30 C 7.509684 7.990272 9.379762 7.630765 6.286760 31 C 8.881304 9.318988 10.677034 8.928592 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555821 4.884033 40 H 5.154904 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756033 6.230381 5.513557 43 H 4.933836 5.327190 7.129317 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334661 6.777482 8.535788 6.905199 4.843903 46 H 4.534673 5.273748 6.173942 4.508219 3.698186 47 H 8.271242 8.664138 10.352613 8.618354 6.853760 48 H 7.007784 7.566742 8.529114 6.864910 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183935 6.830066 4.136325 4.805884 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712988 1.466531 9.227953 9.081441 25 C 4.524542 4.140077 7.341903 5.119409 4.771195 26 C 9.088656 9.062317 2.503127 10.449566 10.429620 27 C 8.083606 7.493232 2.473752 9.371943 8.858381 28 C 10.279476 10.050054 3.768673 11.630495 11.427489 29 C 9.398922 8.655103 3.749947 10.668670 10.007282 30 C 10.423450 9.872593 4.258851 11.734933 11.240862 31 C 11.765859 11.086582 5.685746 13.061314 12.442740 32 H 2.761965 3.826881 4.305871 3.979017 4.792618 33 H 4.117499 4.453789 3.623419 5.440114 5.704457 34 H 2.948088 4.201562 4.643220 4.234827 5.203654 35 H 4.563078 3.784565 4.041443 5.579339 4.944273 36 H 3.389062 2.933426 5.317398 4.164088 3.785491 37 H 4.564714 4.566465 4.301987 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348689 4.695145 7.058886 4.013356 5.210056 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653831 8.080506 5.858779 5.166827 45 H 9.207568 9.450936 2.733346 10.575034 10.795980 46 H 7.326665 6.542211 2.658614 8.566880 7.892360 47 H 11.205720 11.074150 4.641507 12.567282 12.451737 48 H 9.739384 8.740300 4.614599 10.950949 10.054610 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761884 8.799299 0.000000 24 C 7.886274 2.532456 9.735851 0.000000 25 C 2.086434 7.654705 5.205127 8.112669 0.000000 26 C 8.909299 3.020018 11.032710 1.398887 9.209008 27 C 8.119635 3.764360 9.686120 1.398585 8.008322 28 C 9.988967 4.399600 12.127849 2.417356 10.085512 29 C 9.289113 4.943649 10.911629 2.417915 8.997946 30 C 10.165457 5.203435 12.077605 2.792527 9.993168 31 C 11.419130 6.606939 13.342024 4.219440 11.104216 32 H 4.767975 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650602 3.879576 34 H 2.642878 4.400804 5.188585 5.927327 4.126346 35 H 6.314423 4.843177 5.707566 4.821363 6.492529 36 H 5.973641 5.788564 4.300932 6.341782 6.424284 37 H 6.864325 4.693498 5.911396 5.330640 7.509961 38 H 3.744679 5.588620 5.044689 5.591322 3.222821 39 H 4.670508 7.182328 3.363508 7.316374 4.219312 40 H 4.586926 8.499823 2.156208 9.956158 5.816189 41 H 5.637991 9.353353 2.136689 9.739549 5.280768 42 H 1.077129 6.817867 4.894069 8.228487 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438336 44 H 3.127194 8.502542 5.730904 8.723098 1.077017 45 H 9.006352 2.722203 11.278179 2.156294 9.524901 46 H 7.535370 4.024988 8.783392 2.139035 7.321105 47 H 10.824893 5.058447 13.115066 3.397051 10.979406 48 H 9.656341 5.881784 11.060917 3.397835 9.150961 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699339 4.992753 6.805586 6.223997 7.036292 34 H 6.921584 6.437981 8.156843 7.749731 8.526909 35 H 6.170794 4.572747 7.095831 5.753420 6.921183 36 H 7.649786 6.266590 8.689795 7.495016 8.626086 37 H 6.513932 5.464337 7.587814 6.704111 7.674499 38 H 6.889913 5.285947 7.752683 6.363145 7.526842 39 H 8.694262 6.918773 9.574094 7.988502 9.264280 40 H 11.120962 10.205864 12.350388 11.529930 12.542400 41 H 11.113011 9.383752 12.036152 10.452881 11.739908 42 H 9.186282 8.616952 10.345260 9.841827 10.648101 43 H 2.911302 4.307344 4.244286 5.305649 5.283324 44 H 9.822300 8.478689 10.597176 9.359999 10.388477 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353802 3.321063 0.000000 34 H 9.896304 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972054 2.479232 4.892863 4.822441 1.768374 38 H 8.698498 4.021748 2.540861 3.480893 3.450642 39 H 10.410071 4.273448 4.487585 4.651951 3.447232 40 H 13.895266 4.515572 6.118433 4.701898 6.463241 41 H 12.877278 5.761169 6.552452 6.205404 5.490122 42 H 11.948010 4.685824 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594616 5.160999 5.901275 44 H 11.411824 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863929 6.895700 6.655771 46 H 4.585742 5.542422 4.546492 5.975083 3.686240 47 H 2.666960 8.938337 7.671298 8.973340 8.122376 48 H 2.667270 8.012596 6.738408 8.308594 5.950992 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987675 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338020 4.228545 43 H 6.830615 5.666812 6.563645 8.233911 9.337640 44 H 7.101283 8.264535 3.740179 4.576371 6.584161 45 H 7.984617 6.762886 7.384474 9.194495 11.159272 46 H 5.409891 4.812766 4.422555 5.913473 9.450820 47 H 9.684520 8.516951 8.763526 10.624102 13.250552 48 H 7.715678 7.083171 6.482972 7.969878 11.868067 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392202 7.464402 0.000000 44 H 5.476645 4.155445 9.289776 0.000000 45 H 11.552513 9.163646 2.249083 10.215549 0.000000 46 H 8.370978 8.092512 4.774353 7.764029 4.281442 47 H 13.082160 11.136256 4.693236 11.498777 2.449257 48 H 10.394273 10.294800 6.323543 9.404060 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253604195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855395261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000672 -0.000003347 -0.000002079 2 9 0.000000398 -0.000003529 -0.000000899 3 9 0.000000179 -0.000000193 -0.000000680 4 8 -0.000000220 0.000001400 0.000000629 5 7 -0.000000622 -0.000001828 0.000002983 6 7 0.000000318 0.000000205 -0.000001425 7 7 -0.000000911 -0.000000200 0.000004047 8 7 -0.000001069 -0.000002280 0.000005190 9 7 -0.000000362 0.000005227 0.000000566 10 6 0.000000033 -0.000000333 -0.000000012 11 6 0.000000489 -0.000000643 -0.000001921 12 6 -0.000000226 -0.000001897 0.000001349 13 6 0.000000061 -0.000000307 -0.000000201 14 6 0.000000712 0.000001025 -0.000003206 15 6 0.000000459 -0.000001067 -0.000001752 16 6 0.000000248 -0.000001899 -0.000000640 17 6 -0.000000094 0.000001345 0.000000071 18 6 0.000000354 -0.000000634 -0.000001318 19 6 0.000000288 -0.000001904 -0.000000810 20 6 -0.000000045 0.000001409 -0.000000083 21 6 -0.000000742 -0.000003055 0.000003676 22 6 0.000000505 -0.000002473 -0.000001640 23 6 0.000000123 -0.000000224 -0.000000541 24 6 0.000000190 0.000000621 -0.000000926 25 6 -0.000001263 -0.000000709 0.000005231 26 6 0.000000271 -0.000000057 -0.000000957 27 6 0.000000003 0.000002523 -0.000000518 28 6 0.000000092 0.000001136 -0.000000671 29 6 -0.000000078 0.000003709 -0.000000049 30 6 -0.000000053 0.000003028 -0.000000168 31 6 -0.000000486 0.000004149 0.000000365 32 1 0.000000690 -0.000001901 -0.000002476 33 1 -0.000000314 -0.000001672 0.000001687 34 1 -0.000000015 -0.000003293 0.000000772 35 1 0.000000516 0.000002256 -0.000002665 36 1 0.000000721 0.000001329 -0.000003312 37 1 0.000001047 0.000000732 -0.000004558 38 1 -0.000000532 0.000001449 0.000001926 39 1 -0.000000232 0.000002601 0.000000414 40 1 0.000000434 -0.000003177 -0.000001150 41 1 -0.000000167 0.000002692 0.000000126 42 1 -0.000000509 -0.000004412 0.000003099 43 1 0.000000572 -0.000003417 -0.000001674 44 1 -0.000001521 0.000000374 0.000006324 45 1 0.000000387 -0.000001517 -0.000001310 46 1 -0.000000060 0.000003033 -0.000000460 47 1 0.000000095 0.000000571 -0.000000610 48 1 -0.000000338 0.000005156 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000001891 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 0.000000023 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 38 DE= 3.96D-11 DEPred=-3.82D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00124 0.00250 0.00334 0.00373 0.00616 Eigenvalues --- 0.00780 0.00981 0.01389 0.01421 0.01596 Eigenvalues --- 0.01709 0.01859 0.01936 0.02111 0.02121 Eigenvalues --- 0.02179 0.02187 0.02192 0.02224 0.02231 Eigenvalues --- 0.02232 0.02247 0.02256 0.02267 0.02285 Eigenvalues --- 0.02296 0.02316 0.02321 0.02333 0.02428 Eigenvalues --- 0.02511 0.02539 0.03195 0.03408 0.04021 Eigenvalues --- 0.04941 0.05173 0.05322 0.05523 0.05667 Eigenvalues --- 0.05744 0.05892 0.05962 0.06282 0.06557 Eigenvalues --- 0.07741 0.08128 0.08580 0.09264 0.12458 Eigenvalues --- 0.14935 0.15368 0.15562 0.15959 0.15977 Eigenvalues --- 0.15998 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16020 0.16050 0.16062 0.16752 0.17029 Eigenvalues --- 0.17854 0.19456 0.20052 0.22007 0.22055 Eigenvalues --- 0.22647 0.23015 0.23268 0.23904 0.24129 Eigenvalues --- 0.24184 0.24537 0.24726 0.25002 0.25045 Eigenvalues --- 0.25102 0.25534 0.25881 0.26857 0.27741 Eigenvalues --- 0.28501 0.29217 0.29613 0.30268 0.31580 Eigenvalues --- 0.32963 0.33524 0.33984 0.34781 0.34963 Eigenvalues --- 0.34984 0.35035 0.35169 0.35371 0.35791 Eigenvalues --- 0.35929 0.35936 0.35970 0.36018 0.36069 Eigenvalues --- 0.36156 0.36290 0.36411 0.36505 0.36571 Eigenvalues --- 0.37194 0.41358 0.42193 0.42916 0.43260 Eigenvalues --- 0.43556 0.44489 0.45936 0.46030 0.47041 Eigenvalues --- 0.47181 0.47437 0.48054 0.48224 0.48349 Eigenvalues --- 0.48656 0.49809 0.50152 0.50721 0.52583 Eigenvalues --- 0.53508 0.53708 0.55945 0.57439 0.61344 Eigenvalues --- 0.64712 0.65352 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.11511808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23824212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 -0.00000 -0.00000 -1.01275 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0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.080557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570528 2.601830 2 9 0 -3.556453 -0.945728 1.733668 3 9 0 -6.924678 -0.955654 -1.506371 4 8 0 -0.782363 0.315522 -1.214393 5 7 0 -2.183170 1.986174 0.810075 6 7 0 1.563170 -1.044162 0.236823 7 7 0 -1.974598 2.727564 -0.298815 8 7 0 -3.796951 3.457347 0.804302 9 7 0 8.658680 0.774929 -1.744823 10 6 0 -1.502782 -0.184671 -0.115632 11 6 0 -0.864161 -1.546711 0.272610 12 6 0 -1.375805 0.813214 1.054979 13 6 0 -2.968339 -0.395544 -0.486547 14 6 0 -0.773680 -2.474269 -0.935777 15 6 0 0.491469 -1.365355 0.888600 16 6 0 -3.929328 -0.768443 0.445796 17 6 0 -3.407584 -0.220058 -1.795905 18 6 0 2.655852 -0.935383 1.065373 19 6 0 -5.260858 -0.963139 0.138706 20 6 0 -4.734912 -0.405279 -2.157406 21 6 0 -3.278545 2.424609 1.443601 22 6 0 2.396177 -1.184081 2.385806 23 6 0 -5.638405 -0.773936 -1.178593 24 6 0 3.952378 -0.572937 0.483682 25 6 0 -2.967383 3.596911 -0.254071 26 6 0 5.120593 -0.540832 1.252530 27 6 0 4.028762 -0.250198 -0.875010 28 6 0 6.331272 -0.193829 0.685537 29 6 0 5.234882 0.097483 -1.453334 30 6 0 6.394903 0.127991 -0.674322 31 6 0 7.643788 0.485086 -1.264961 32 1 0 -1.519393 -1.987156 1.024925 33 1 0 -0.332455 1.112524 1.137361 34 1 0 -1.699275 0.378665 1.995712 35 1 0 -0.097714 -2.051159 -1.674368 36 1 0 -1.754219 -2.608795 -1.389357 37 1 0 -0.395105 -3.448639 -0.632372 38 1 0 -1.020610 1.253138 -1.304489 39 1 0 -2.679143 0.062786 -2.540890 40 1 0 -5.972220 -1.247794 0.898245 41 1 0 -5.068747 -0.268273 -3.174899 42 1 0 -3.646959 1.972267 2.349065 43 1 0 3.070683 -1.162191 3.224202 44 1 0 -3.088481 4.355626 -1.008824 45 1 0 5.089039 -0.794224 2.302648 46 1 0 3.126072 -0.275540 -1.466765 47 1 0 7.228957 -0.172768 1.286082 48 1 0 5.285569 0.346257 -2.503451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522113 4.239975 6.279265 0.000000 5 N 4.942357 3.366746 6.041702 2.975199 0.000000 6 N 2.557715 5.334864 8.665456 3.075109 4.852486 7 N 5.854597 4.486238 6.287096 2.842121 1.350111 8 N 7.009126 4.506510 5.881876 4.799368 2.183729 9 N 9.329629 12.816786 15.680970 9.467085 11.204478 10 C 3.788368 2.866476 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343815 2.384487 3.809190 12 C 3.545015 2.882658 6.362342 2.397899 1.444871 13 C 4.969673 2.361765 4.123880 2.411195 2.823171 14 C 3.953955 4.148036 6.361332 2.803683 4.993016 15 C 1.743805 4.156428 7.804036 2.978351 4.288660 16 C 5.208523 1.352435 3.580241 3.719489 3.281719 17 C 6.196509 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248156 9.919719 4.310849 5.658340 19 C 6.518452 2.334353 2.339793 4.850027 4.315245 20 C 7.350032 4.101380 2.349859 4.126920 4.586543 21 C 5.786260 3.394193 5.781246 4.212375 1.339189 22 C 1.710787 5.992987 10.103443 5.031238 5.788252 23 C 7.460362 3.584035 1.339761 4.976880 4.848881 24 C 3.972098 7.621284 11.064228 5.107895 6.655865 25 C 6.973557 4.993364 6.160705 4.057591 2.083716 26 C 4.694503 8.699802 12.364148 6.454761 7.741219 27 C 4.962210 8.051363 10.994277 4.856145 6.813881 28 C 6.065378 9.971511 13.457528 7.380581 8.789975 29 C 6.276752 9.409189 12.205196 6.025933 7.982335 30 C 6.749415 10.294696 13.389467 7.200000 8.901664 31 C 8.172471 11.682654 14.641524 8.428009 10.155203 32 H 2.789561 2.395100 6.057109 3.295463 4.034118 33 H 3.240598 3.871194 7.397573 2.523564 2.072565 34 H 3.183504 2.296039 6.430384 3.339085 2.055231 35 H 4.384609 4.979916 6.916342 2.506292 5.178961 36 H 4.821515 3.970784 5.429569 3.086543 5.112263 37 H 3.909497 4.675129 7.043733 3.828528 5.900425 38 H 5.132747 4.527241 6.306943 0.971598 2.521957 39 H 6.389908 4.478686 4.486872 2.328356 3.895430 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749472 5.411940 42 H 5.647379 2.983555 5.846413 4.863018 2.123997 43 H 2.443171 6.796136 11.060209 6.060588 6.583554 44 H 7.927262 5.987038 6.570667 4.656488 3.121264 45 H 4.424298 8.665519 12.604130 6.933576 7.927384 46 H 4.889408 7.439628 10.073813 3.960923 6.203822 47 H 6.763424 10.822332 14.447702 8.406668 9.668286 48 H 7.096959 9.889578 12.319873 6.203420 8.333717 6 7 8 9 10 6 N 0.000000 7 N 5.198907 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907352 12.993696 0.000000 10 C 3.203594 2.955889 4.401566 10.335879 0.000000 11 C 2.479067 4.452979 5.824478 10.007224 1.553615 12 C 3.571667 2.419928 3.593915 10.417833 1.543447 13 C 4.634495 3.282767 4.147005 11.753332 1.526401 14 C 2.980113 5.376522 6.881287 10.009059 2.538993 15 C 1.294806 4.923762 6.454154 8.844154 2.525774 16 C 5.503384 4.074000 4.243036 12.870072 2.558147 17 C 5.433188 3.603221 4.520619 12.107325 2.540244 18 C 1.375602 6.059642 7.810435 6.845167 4.387776 19 C 6.825214 4.961070 4.703907 14.153518 3.846275 20 C 6.768039 4.570382 4.956952 13.451818 3.829383 21 C 6.077079 2.197288 1.320604 12.465345 3.520353 22 C 2.309027 6.450724 7.899293 7.753629 4.738976 23 C 7.344325 5.143732 5.022607 14.391880 4.310510 24 C 2.447714 6.828957 8.740600 5.378871 5.501700 25 C 6.504341 1.320374 1.351967 12.056171 4.057658 26 C 3.733665 7.964347 9.783093 4.820105 6.772578 27 C 2.818810 6.726024 8.820870 4.821162 5.583809 28 C 4.864073 8.859513 10.766898 3.501709 7.874920 29 C 4.200172 7.760596 9.897454 3.502326 6.874967 30 C 5.054678 8.771963 10.823346 2.586346 7.923593 31 C 6.447314 9.923483 12.000279 1.159432 9.242796 32 H 3.318514 4.918138 5.905807 10.903842 2.133095 33 H 3.009262 2.714331 4.196648 9.447828 2.149970 34 H 3.970098 3.295145 3.911263 11.019793 2.194022 35 H 2.724927 5.315170 7.083205 9.201422 2.808496 36 H 4.012183 5.451108 6.766312 10.954652 2.749904 37 H 3.220536 6.383693 7.831298 10.052218 3.485320 38 H 3.785387 2.023710 4.124755 9.701094 1.926958 39 H 5.190207 3.553072 4.895186 11.388024 2.706832 40 H 7.567103 5.763454 5.184493 15.004680 4.704684 41 H 7.498278 5.178865 5.597477 13.841085 4.699171 42 H 6.380115 3.221573 2.148081 13.023912 3.914666 43 H 3.348277 7.279884 8.623250 7.724594 5.746879 44 H 7.235137 2.096529 2.143890 12.302799 4.891476 45 H 4.094124 8.310570 9.964021 5.620195 7.047819 46 H 2.436319 6.033206 8.186601 5.638310 4.822874 47 H 5.827642 9.779021 11.618110 3.482617 8.843541 48 H 4.826864 7.952425 10.154421 3.483841 7.215627 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515764 2.524591 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847315 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844047 4.482837 17 C 3.536632 3.650112 1.392175 3.571937 4.870410 18 C 3.659601 4.394537 5.859301 4.258458 2.213747 19 C 4.437277 4.369052 2.443102 4.855182 5.814928 20 C 4.710686 4.804971 2.431594 4.632975 6.124946 21 C 4.792896 2.523497 3.431466 5.994564 5.374463 22 C 3.902166 4.470809 6.135978 4.769224 2.429485 23 C 5.049414 5.067311 2.784127 5.159034 6.496031 24 C 4.918519 5.535100 6.990646 5.288247 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147301 6.638950 8.275041 6.577942 4.716043 27 C 5.190247 5.836527 7.009383 5.292791 4.106864 28 C 7.333148 7.781367 9.375353 7.636061 5.959615 29 C 6.548326 7.106693 8.274695 6.556264 5.488580 30 C 7.509681 7.990239 9.379747 7.630774 6.286759 31 C 8.881301 9.318951 10.677016 8.928601 7.695299 32 H 1.090549 2.804209 2.630061 2.153536 2.109215 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715432 1.085561 2.893360 4.193995 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717769 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753730 3.735309 39 H 3.714893 3.897706 2.124624 3.555816 4.884033 40 H 5.154904 5.039776 3.415740 5.647361 6.464765 41 H 5.585541 5.718330 3.413964 5.322376 6.973637 42 H 4.943565 2.859406 3.756028 6.230378 5.513553 43 H 4.933837 5.327195 7.129319 5.814302 3.485492 44 H 6.436401 4.443110 4.781299 7.211873 7.010413 45 H 6.334657 6.777518 8.535801 6.905174 4.843900 46 H 4.534673 5.273659 6.173903 4.508262 3.698185 47 H 8.271240 8.664151 10.352618 8.618340 6.853758 48 H 7.007783 7.566663 8.529078 6.864945 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742689 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408037 4.183935 6.830056 4.136321 4.805884 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884222 7.712982 1.466531 9.227946 9.081436 25 C 4.524541 4.140082 7.341893 5.119410 4.771202 26 C 9.088657 9.062320 2.503127 10.449567 10.429622 27 C 8.083582 7.493210 2.473751 9.371923 8.858362 28 C 10.279474 10.050053 3.768673 11.630492 11.427488 29 C 9.398897 8.655080 3.749946 10.668648 10.007261 30 C 10.423436 9.872580 4.258851 11.734920 11.240850 31 C 11.765842 11.086567 5.685745 13.061299 12.442726 32 H 2.761963 3.826876 4.305871 3.979014 4.792612 33 H 4.117499 4.453790 3.623408 5.440114 5.704458 34 H 2.948091 4.201565 4.643208 4.234830 5.203658 35 H 4.563082 3.784566 4.041443 5.579344 4.944275 36 H 3.389068 2.933422 5.317399 4.164094 3.785488 37 H 4.564716 4.566462 4.301991 5.517955 5.515587 38 H 3.951067 2.847708 4.891037 4.997439 4.156182 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348680 4.695143 7.058876 4.013348 5.210053 43 H 7.541534 8.249669 2.209993 8.886758 9.511148 44 H 5.392498 4.653838 8.080497 5.858781 5.166836 45 H 9.207579 9.450948 2.733345 10.575044 10.795989 46 H 7.326631 6.542177 2.658613 8.566850 7.892331 47 H 11.205724 11.074154 4.641507 12.567284 12.451741 48 H 9.739350 8.740266 4.614599 10.950919 10.054581 21 22 23 24 25 21 C 0.000000 22 C 6.790645 0.000000 23 C 4.761883 8.799299 0.000000 24 C 7.886252 2.532456 9.735845 0.000000 25 C 2.086434 7.654712 5.205132 8.112645 0.000000 26 C 8.909313 3.020021 11.032711 1.398886 9.209023 27 C 8.119562 3.764358 9.686102 1.398585 8.008237 28 C 9.988967 4.399602 12.127847 2.417355 10.085512 29 C 9.289036 4.943648 10.911609 2.417915 8.997854 30 C 10.165415 5.203435 12.077593 2.792526 9.993119 31 C 11.419081 6.606939 13.342010 4.219440 11.104157 32 H 4.767974 4.222394 4.826350 5.677432 5.908833 33 H 3.239567 3.778683 6.088963 4.650578 3.879576 34 H 2.642878 4.400804 5.188589 5.927306 4.126346 35 H 6.314421 4.843173 5.707569 4.821365 6.492529 36 H 5.973640 5.788562 4.300934 6.341785 6.424284 37 H 6.864323 4.693492 5.911395 5.330651 7.509960 38 H 3.744678 5.588627 5.044690 5.591308 3.222821 39 H 4.670510 7.182332 3.363508 7.316369 4.219320 40 H 4.586920 8.499821 2.156208 9.956151 5.816188 41 H 5.637994 9.353354 2.136689 9.739545 5.280777 42 H 1.077129 6.817872 4.894063 8.228466 3.142867 43 H 7.506555 1.076265 9.766451 2.938547 8.438346 44 H 3.127194 8.502549 5.730911 8.723073 1.077017 45 H 9.006404 2.722208 11.278187 2.156294 9.524958 46 H 7.535261 4.024984 8.783365 2.139035 7.320977 47 H 10.824915 5.058450 13.115069 3.397051 10.979431 48 H 9.656232 5.881782 11.060890 3.397835 9.150829 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490508 8.366443 33 H 5.699349 4.992681 6.805584 6.223926 7.036253 34 H 6.921588 6.437928 8.156837 7.749678 8.526877 35 H 6.170781 4.572771 7.095822 5.753442 6.921189 36 H 7.649776 6.266610 8.689788 7.495036 8.626092 37 H 6.513917 5.464384 7.587807 6.704156 7.674519 38 H 6.889924 5.285890 7.752683 6.363087 7.526813 39 H 8.694267 6.918750 9.574094 7.988477 9.264267 40 H 11.120962 10.205844 12.350385 11.529910 12.542387 41 H 11.113013 9.383735 12.036151 10.452862 11.739897 42 H 9.186295 8.616885 10.345260 9.841756 10.648062 43 H 2.911307 4.307341 4.244290 5.305647 5.283323 44 H 9.822317 8.478601 10.597177 9.359901 10.388425 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353759 3.321066 0.000000 34 H 9.896269 2.563571 1.772995 0.000000 35 H 8.156654 3.051466 4.239081 4.683859 0.000000 36 H 9.894954 2.504063 4.717407 4.515156 1.770931 37 H 8.972076 2.479232 4.892861 4.822442 1.768374 38 H 8.698464 4.021748 2.540859 3.480893 3.450641 39 H 10.410055 4.273444 4.487586 4.651955 3.447231 40 H 13.895251 4.515570 6.118433 4.701900 6.463246 41 H 12.877265 5.761162 6.552453 6.205408 5.490122 42 H 11.947965 4.685821 3.632261 2.541240 6.706199 43 H 6.616600 5.156179 4.594626 5.161000 5.901270 44 H 11.411761 6.843176 4.766498 5.174297 7.101727 45 H 4.570690 6.835718 5.863974 6.895730 6.655746 46 H 4.585743 5.542426 4.546384 5.975007 3.686288 47 H 2.666959 8.938335 7.671314 8.973348 8.122360 48 H 2.667270 8.012600 6.738314 8.308523 5.951027 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052681 4.603193 2.386704 0.000000 40 H 4.987683 6.187950 5.968679 4.938585 0.000000 41 H 4.433092 6.198557 4.711744 2.494348 4.285583 42 H 6.208413 6.989259 4.556678 5.338019 4.228535 43 H 6.830612 5.666806 6.563653 8.233915 9.337638 44 H 7.101283 8.264536 3.740179 4.576381 6.584161 45 H 7.984594 6.762847 7.384508 9.194509 11.159280 46 H 5.409927 4.812843 4.422462 5.913437 9.450792 47 H 9.684506 8.516931 8.763540 10.624107 13.250554 48 H 7.715708 7.083236 6.482888 7.969843 11.868039 41 42 43 44 45 41 H 0.000000 42 H 6.128268 0.000000 43 H 10.392204 7.464410 0.000000 44 H 5.476657 4.155445 9.289786 0.000000 45 H 11.552522 9.163695 2.249094 10.215608 0.000000 46 H 8.370952 8.092413 4.774347 7.763896 4.281442 47 H 13.082163 11.136277 4.693242 11.498803 2.449258 48 H 10.394246 10.294702 6.323539 9.403917 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9262464820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8864255821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3464. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3464. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000567 -0.000003337 -0.000002111 2 9 0.000000328 -0.000003534 -0.000000961 3 9 0.000000180 -0.000000193 -0.000000676 4 8 -0.000000271 0.000001433 0.000000584 5 7 -0.000000651 -0.000001904 0.000002981 6 7 0.000000361 0.000000206 -0.000001347 7 7 -0.000000932 -0.000000241 0.000003964 8 7 -0.000001090 -0.000002359 0.000005135 9 7 -0.000000392 0.000005177 0.000000566 10 6 0.000000078 -0.000000399 -0.000000010 11 6 0.000000459 -0.000000561 -0.000001778 12 6 -0.000000174 -0.000001845 0.000001420 13 6 0.000000032 -0.000000257 -0.000000294 14 6 0.000000735 0.000000966 -0.000003242 15 6 0.000000568 -0.000001057 -0.000001792 16 6 0.000000198 -0.000001924 -0.000000487 17 6 -0.000000057 0.000001368 0.000000118 18 6 0.000000240 -0.000000625 -0.000001381 19 6 0.000000368 -0.000001902 -0.000000758 20 6 -0.000000080 0.000001402 -0.000000079 21 6 -0.000000625 -0.000003096 0.000003722 22 6 0.000000564 -0.000002509 -0.000001610 23 6 0.000000134 -0.000000208 -0.000000620 24 6 0.000000224 0.000000619 -0.000000890 25 6 -0.000001290 -0.000000571 0.000005310 26 6 0.000000265 -0.000000039 -0.000000946 27 6 -0.000000020 0.000002530 -0.000000632 28 6 0.000000044 0.000001098 -0.000000448 29 6 -0.000000213 0.000003648 -0.000000080 30 6 -0.000000099 0.000003007 -0.000000244 31 6 -0.000000290 0.000004269 0.000000298 32 1 0.000000735 -0.000001915 -0.000002502 33 1 -0.000000324 -0.000001656 0.000001727 34 1 -0.000000046 -0.000003353 0.000000698 35 1 0.000000516 0.000002254 -0.000002675 36 1 0.000000725 0.000001335 -0.000003301 37 1 0.000001036 0.000000745 -0.000004566 38 1 -0.000000548 0.000001449 0.000001930 39 1 -0.000000215 0.000002615 0.000000412 40 1 0.000000433 -0.000003188 -0.000001148 41 1 -0.000000185 0.000002700 0.000000122 42 1 -0.000000529 -0.000004379 0.000003078 43 1 0.000000586 -0.000003400 -0.000001665 44 1 -0.000001501 0.000000365 0.000006312 45 1 0.000000388 -0.000001476 -0.000001314 46 1 -0.000000032 0.000003003 -0.000000438 47 1 0.000000122 0.000000605 -0.000000597 48 1 -0.000000324 0.000005133 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006312 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000041 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= -3.27D-11 DEPred=-1.08D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00150 0.00242 0.00327 0.00351 0.00618 Eigenvalues --- 0.00781 0.00980 0.01394 0.01427 0.01596 Eigenvalues --- 0.01709 0.01860 0.01936 0.02110 0.02121 Eigenvalues --- 0.02179 0.02186 0.02192 0.02224 0.02231 Eigenvalues --- 0.02232 0.02248 0.02256 0.02268 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02333 0.02427 Eigenvalues --- 0.02511 0.02539 0.03191 0.03391 0.04025 Eigenvalues --- 0.04941 0.05176 0.05340 0.05514 0.05668 Eigenvalues --- 0.05745 0.05863 0.05965 0.06299 0.06552 Eigenvalues --- 0.07733 0.08117 0.08613 0.09277 0.12489 Eigenvalues --- 0.14916 0.15365 0.15581 0.15948 0.15978 Eigenvalues --- 0.15998 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16019 0.16052 0.16062 0.16738 0.17040 Eigenvalues --- 0.17879 0.19505 0.20162 0.22012 0.22052 Eigenvalues --- 0.22630 0.23015 0.23274 0.23911 0.24109 Eigenvalues --- 0.24155 0.24536 0.24728 0.25007 0.25045 Eigenvalues --- 0.25107 0.25506 0.25887 0.26878 0.27735 Eigenvalues --- 0.28562 0.29173 0.29617 0.30315 0.31626 Eigenvalues --- 0.32976 0.33533 0.33974 0.34759 0.34969 Eigenvalues --- 0.34988 0.35043 0.35165 0.35366 0.35779 Eigenvalues --- 0.35927 0.35934 0.35968 0.36018 0.36067 Eigenvalues --- 0.36153 0.36291 0.36415 0.36504 0.36571 Eigenvalues --- 0.37170 0.41392 0.42201 0.42917 0.43213 Eigenvalues --- 0.43564 0.44499 0.45981 0.46024 0.47104 Eigenvalues --- 0.47201 0.47439 0.48064 0.48226 0.48338 Eigenvalues --- 0.48643 0.49863 0.50160 0.50541 0.52565 Eigenvalues --- 0.53514 0.53708 0.55951 0.57413 0.61341 Eigenvalues --- 0.64792 0.65364 1.28268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.12012366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49844839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.244000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570497 2.601823 2 9 0 -3.556457 -0.945766 1.733655 3 9 0 -6.924673 -0.955656 -1.506394 4 8 0 -0.782367 0.315554 -1.214378 5 7 0 -2.183195 1.986167 0.810105 6 7 0 1.563178 -1.044155 0.236813 7 7 0 -1.974625 2.727572 -0.298775 8 7 0 -3.796986 3.457329 0.804346 9 7 0 8.658709 0.774854 -1.744836 10 6 0 -1.502786 -0.184660 -0.115626 11 6 0 -0.864155 -1.546699 0.272600 12 6 0 -1.375822 0.813210 1.054999 13 6 0 -2.968340 -0.395537 -0.486549 14 6 0 -0.773670 -2.474243 -0.935798 15 6 0 0.491475 -1.365341 0.888591 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407583 -0.220030 -1.795905 18 6 0 2.655857 -0.935369 1.065365 19 6 0 -5.260857 -0.963160 0.138687 20 6 0 -4.734909 -0.405252 -2.157414 21 6 0 -3.278575 2.424587 1.443634 22 6 0 2.396177 -1.184052 2.385800 23 6 0 -5.638401 -0.773934 -1.178610 24 6 0 3.952387 -0.572936 0.483674 25 6 0 -2.967417 3.596912 -0.254024 26 6 0 5.120585 -0.540745 1.252545 27 6 0 4.028793 -0.250299 -0.875041 28 6 0 6.331269 -0.193760 0.685550 29 6 0 5.234918 0.097363 -1.453367 30 6 0 6.394923 0.127955 -0.674333 31 6 0 7.643813 0.485030 -1.264972 32 1 0 -1.519382 -1.987157 1.024910 33 1 0 -0.332475 1.112528 1.137390 34 1 0 -1.699294 0.378647 1.995724 35 1 0 -0.097709 -2.051119 -1.674386 36 1 0 -1.754208 -2.608772 -1.389376 37 1 0 -0.395085 -3.448613 -0.632405 38 1 0 -1.020620 1.253170 -1.304462 39 1 0 -2.679142 0.062834 -2.540883 40 1 0 -5.972219 -1.247834 0.898219 41 1 0 -5.068742 -0.268229 -3.174904 42 1 0 -3.646988 1.972233 2.349092 43 1 0 3.070681 -1.162159 3.224198 44 1 0 -3.088518 4.355635 -1.008768 45 1 0 5.089015 -0.794050 2.302683 46 1 0 3.126117 -0.275704 -1.466813 47 1 0 7.228941 -0.172631 1.286113 48 1 0 5.285622 0.346056 -2.503502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522096 4.239976 6.279265 0.000000 5 N 4.942331 3.366753 6.041697 2.975198 0.000000 6 N 2.557715 5.334874 8.665461 3.075117 4.852508 7 N 5.854569 4.486243 6.287088 2.842119 1.350110 8 N 7.009100 4.506519 5.881869 4.799367 2.183729 9 N 9.329630 12.816814 15.680985 9.467114 11.204548 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121585 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362339 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148027 6.361331 2.803685 4.993016 15 C 1.743805 4.156432 7.804040 2.978348 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248165 9.919723 4.310849 5.658353 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350029 4.101380 2.349858 4.126920 4.586534 21 C 5.786236 3.394203 5.781241 4.212375 1.339189 22 C 1.710787 5.992990 10.103444 5.031227 5.788243 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621299 11.064234 5.107905 6.655895 25 C 6.973529 4.993371 6.160696 4.057589 2.083716 26 C 4.694502 8.699803 12.364147 6.454750 7.741204 27 C 4.962212 8.051397 10.994296 4.856192 6.813978 28 C 6.065377 9.971518 13.457530 7.380579 8.789978 29 C 6.276754 9.409224 12.205216 6.025981 7.982437 30 C 6.749416 10.294719 13.389479 7.200023 8.901720 31 C 8.172472 11.682679 14.641538 8.428036 10.155267 32 H 2.789562 2.395097 6.057117 3.295464 4.034117 33 H 3.240566 3.871197 7.397571 2.523566 2.072565 34 H 3.183485 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979909 6.916336 2.506293 5.178961 36 H 4.821522 3.970770 5.429566 3.086549 5.112262 37 H 3.909515 4.675121 7.043736 3.828529 5.900425 38 H 5.132725 4.527244 6.306943 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328355 3.895420 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749471 5.411930 42 H 5.647359 2.983568 5.846411 4.863020 2.123997 43 H 2.443170 6.796139 11.060210 6.060575 6.583542 44 H 7.927234 5.987045 6.570656 4.656486 3.121263 45 H 4.424296 8.665506 12.604121 6.933546 7.927322 46 H 4.889412 7.439676 10.073841 3.961005 6.203968 47 H 6.763423 10.822330 14.447699 8.406654 9.668262 48 H 7.096962 9.889624 12.319902 6.203488 8.333858 6 7 8 9 10 6 N 0.000000 7 N 5.198927 0.000000 8 N 7.022593 2.251759 0.000000 9 N 7.588299 10.907429 12.993781 0.000000 10 C 3.203605 2.955887 4.401566 10.335907 0.000000 11 C 2.479067 4.452978 5.824479 10.007227 1.553616 12 C 3.571689 2.419928 3.593915 10.417887 1.543447 13 C 4.634503 3.282764 4.147004 11.753356 1.526401 14 C 2.980105 5.376521 6.881286 10.009043 2.538993 15 C 1.294806 4.923761 6.454157 8.844155 2.525774 16 C 5.503391 4.074001 4.243039 12.870095 2.558147 17 C 5.433194 3.603210 4.520609 12.107345 2.540244 18 C 1.375602 6.059652 7.810449 6.845168 4.387781 19 C 6.825221 4.961068 4.703907 14.153539 3.846275 20 C 6.768044 4.570371 4.956940 13.451835 3.829383 21 C 6.077102 2.197288 1.320604 12.465420 3.520353 22 C 2.309027 6.450711 7.899284 7.753630 4.738970 23 C 7.344330 5.143725 5.022600 14.391898 4.310510 24 C 2.447715 6.828987 8.740632 5.378872 5.501712 25 C 6.504361 1.320374 1.351967 12.056257 4.057657 26 C 3.733668 7.964326 9.783074 4.820105 6.772572 27 C 2.818809 6.726130 8.820979 4.821162 5.583851 28 C 4.864076 8.859513 10.766899 3.501709 7.874922 29 C 4.200172 7.760709 9.897572 3.502327 6.875009 30 C 5.054679 8.772023 10.823411 2.586346 7.923616 31 C 6.447316 9.923552 12.000355 1.159432 9.242822 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009290 2.714332 4.196647 9.447891 2.149971 34 H 3.970120 3.295145 3.911263 11.019845 2.194021 35 H 2.724923 5.315168 7.083203 9.201410 2.808495 36 H 4.012178 5.451107 6.766310 10.954639 2.749905 37 H 3.220520 6.383692 7.831298 10.052182 3.485320 38 H 3.785399 2.023708 4.124754 9.701140 1.926958 39 H 5.190212 3.553058 4.895175 11.388043 2.706831 40 H 7.567110 5.763454 5.184497 15.004701 4.704684 41 H 7.498283 5.178851 5.597462 13.841099 4.699171 42 H 6.380138 3.221573 2.148080 13.023984 3.914668 43 H 3.348277 7.279868 8.623237 7.724596 5.746872 44 H 7.235156 2.096529 2.143890 12.302891 4.891474 45 H 4.094129 8.310501 9.963947 5.620194 7.047795 46 H 2.436316 6.033370 8.186761 5.638310 4.822939 47 H 5.827645 9.778992 11.618079 3.482617 8.843533 48 H 4.826863 7.952587 10.154588 3.483842 7.215684 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536636 3.650108 1.392175 3.571941 4.870411 18 C 3.659602 4.394551 5.859305 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814931 20 C 4.710690 4.804967 2.431594 4.632978 6.124949 21 C 4.792897 2.523497 3.431465 5.994563 5.374467 22 C 3.902165 4.470802 6.135975 4.769229 2.429484 23 C 5.049417 5.067309 2.784126 5.159033 6.496034 24 C 4.918520 5.535127 6.990656 5.288240 3.573483 25 C 5.581915 3.463482 3.999214 6.491245 6.155765 26 C 6.147304 6.638940 8.275037 6.577956 4.716045 27 C 5.190248 5.836606 7.009415 5.292756 4.106864 28 C 7.333151 7.781372 9.375354 7.636068 5.959616 29 C 6.548327 7.106773 8.274728 6.556231 5.488581 30 C 7.509684 7.990284 9.379765 7.630761 6.286760 31 C 8.881304 9.319001 10.677038 8.928587 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443722 4.166257 2.623095 34 H 2.715432 1.085561 2.893358 4.193994 3.011097 35 H 2.152355 4.157824 3.520289 1.086954 2.717771 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753732 3.735305 39 H 3.714897 3.897701 2.124624 3.555824 4.884033 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585546 5.718325 3.413964 5.322381 6.973640 42 H 4.943568 2.859407 3.756030 6.230379 5.513560 43 H 4.933836 5.327186 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781296 7.211871 7.010412 45 H 6.334662 6.777472 8.535783 6.905207 4.843904 46 H 4.534672 5.273777 6.173952 4.508202 3.698185 47 H 8.271243 8.664135 10.352611 8.618357 6.853760 48 H 7.007782 7.566769 8.529124 6.864896 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183928 6.830071 4.136322 4.805876 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712988 1.466531 9.227955 9.081441 25 C 4.524542 4.140071 7.341904 5.119408 4.771188 26 C 9.088656 9.062315 2.503127 10.449567 10.429618 27 C 8.083612 7.493237 2.473752 9.371948 8.858384 28 C 10.279477 10.050052 3.768673 11.630495 11.427488 29 C 9.398929 8.655108 3.749947 10.668675 10.007285 30 C 10.423455 9.872595 4.258852 11.734936 11.240862 31 C 11.765864 11.086584 5.685746 13.061317 12.442741 32 H 2.761966 3.826884 4.305870 3.979019 4.792621 33 H 4.117499 4.453787 3.623424 5.440114 5.704456 34 H 2.948089 4.201561 4.643225 4.234827 5.203653 35 H 4.563075 3.784564 4.041443 5.579336 4.944271 36 H 3.389058 2.933429 5.317397 4.164085 3.785493 37 H 4.564712 4.566468 4.301984 5.517952 5.515593 38 H 3.951068 2.847705 4.891039 4.997440 4.156180 39 H 3.342784 1.079644 6.516414 3.859795 2.142973 40 H 2.146600 3.859021 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695139 7.058892 4.013352 5.210048 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392498 4.653826 8.080507 5.858779 5.166821 45 H 9.207566 9.450931 2.733346 10.575033 10.795976 46 H 7.326675 6.542220 2.658614 8.566887 7.892366 47 H 11.205720 11.074146 4.641507 12.567281 12.451734 48 H 9.739393 8.740307 4.614599 10.950956 10.054615 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761878 8.799299 0.000000 24 C 7.886284 2.532457 9.735852 0.000000 25 C 2.086434 7.654699 5.205124 8.112676 0.000000 26 C 8.909298 3.020018 11.032709 1.398887 9.209002 27 C 8.119661 3.764361 9.686124 1.398585 8.008348 28 C 9.988971 4.399600 12.127849 2.417356 10.085512 29 C 9.289141 4.943650 10.911633 2.417915 8.997975 30 C 10.165474 5.203436 12.077607 2.792527 9.993184 31 C 11.419150 6.606940 13.342026 4.219441 11.104234 32 H 4.767974 4.222393 4.826358 5.677431 5.908833 33 H 3.239566 3.778671 6.088962 4.650611 3.879576 34 H 2.642878 4.400803 5.188584 5.927335 4.126346 35 H 6.314421 4.843179 5.707563 4.821362 6.492527 36 H 5.973638 5.788565 4.300932 6.341781 6.424283 37 H 6.864324 4.693500 5.911397 5.330635 7.509959 38 H 3.744677 5.588612 5.044690 5.591323 3.222819 39 H 4.670501 7.182325 3.363508 7.316374 4.219305 40 H 4.586924 8.499825 2.156208 9.956161 5.816189 41 H 5.637983 9.353352 2.136689 9.739549 5.280760 42 H 1.077129 6.817869 4.894062 8.228498 3.142866 43 H 7.506544 1.076265 9.766451 2.938547 8.438330 44 H 3.127194 8.502535 5.730901 8.723104 1.077017 45 H 9.006339 2.722202 11.278177 2.156295 9.524882 46 H 7.535407 4.024989 8.783398 2.139035 7.321145 47 H 10.824890 5.058447 13.115064 3.397051 10.979398 48 H 9.656378 5.881785 11.060922 3.397835 9.151003 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699336 4.992778 6.805589 6.224022 7.036306 34 H 6.921585 6.437999 8.156846 7.749751 8.526921 35 H 6.170798 4.572737 7.095833 5.753411 6.921180 36 H 7.649789 6.266582 8.689796 7.495008 8.626082 37 H 6.513935 5.464319 7.587814 6.704092 7.674490 38 H 6.889906 5.285962 7.752679 6.363161 7.526848 39 H 8.694259 6.918777 9.574091 7.988506 9.264281 40 H 11.120963 10.205869 12.350389 11.529936 12.542404 41 H 11.113008 9.383754 12.036150 10.452883 11.739907 42 H 9.186284 8.616977 10.345266 9.841854 10.648119 43 H 2.911302 4.307346 4.244286 5.305651 5.283325 44 H 9.822293 8.478716 10.597174 9.360029 10.388492 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353818 3.321062 0.000000 34 H 9.896317 2.563567 1.772995 0.000000 35 H 8.156643 3.051466 4.239088 4.683860 0.000000 36 H 9.894942 2.504062 4.717410 4.515151 1.770931 37 H 8.972043 2.479232 4.892863 4.822442 1.768374 38 H 8.698505 4.021748 2.540859 3.480893 3.450643 39 H 10.410072 4.273451 4.487583 4.651951 3.447233 40 H 13.895270 4.515573 6.118433 4.701898 6.463237 41 H 12.877278 5.761172 6.552450 6.205403 5.490121 42 H 11.948030 4.685823 3.632260 2.541240 6.706201 43 H 6.616602 5.156178 4.594610 5.160997 5.901277 44 H 11.411842 6.843175 4.766498 5.174297 7.101724 45 H 4.570689 6.835724 5.863915 6.895692 6.655780 46 H 4.585742 5.542420 4.546529 5.975109 3.686223 47 H 2.666960 8.938338 7.671295 8.973339 8.122380 48 H 2.667270 8.012594 6.738441 8.308618 5.950977 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931916 4.790587 0.000000 39 H 3.052696 4.603202 2.386699 0.000000 40 H 4.987671 6.187945 5.968681 4.938585 0.000000 41 H 4.433101 6.198566 4.711741 2.494348 4.285583 42 H 6.208412 6.989262 4.556678 5.338014 4.228541 43 H 6.830616 5.666815 6.563636 8.233908 9.337642 44 H 7.101283 8.264534 3.740177 4.576364 6.584162 45 H 7.984624 6.762899 7.384459 9.194490 11.159271 46 H 5.409878 4.812738 4.422583 5.913482 9.450827 47 H 9.684523 8.516956 8.763517 10.624097 13.250552 48 H 7.715666 7.083145 6.482996 7.969886 11.868073 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392201 7.464403 0.000000 44 H 5.476637 4.155444 9.289768 0.000000 45 H 11.552509 9.163636 2.249081 10.215527 0.000000 46 H 8.370982 8.092547 4.774355 7.764071 4.281443 47 H 13.082156 11.136256 4.693236 11.498766 2.449256 48 H 10.394276 10.294836 6.323545 9.404104 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252955002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854746011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2507 2058. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000648 -0.000003323 -0.000002077 2 9 0.000000391 -0.000003526 -0.000000944 3 9 0.000000186 -0.000000197 -0.000000665 4 8 -0.000000143 0.000001320 0.000000627 5 7 -0.000000528 -0.000001854 0.000003027 6 7 0.000000322 0.000000151 -0.000001407 7 7 -0.000001056 -0.000000331 0.000004017 8 7 -0.000001052 -0.000002311 0.000004946 9 7 -0.000000408 0.000005279 0.000000572 10 6 0.000000098 -0.000000302 -0.000000086 11 6 0.000000500 -0.000000629 -0.000001922 12 6 -0.000000236 -0.000001772 0.000001351 13 6 0.000000014 -0.000000343 -0.000000166 14 6 0.000000688 0.000000998 -0.000003203 15 6 0.000000445 -0.000001044 -0.000001759 16 6 0.000000220 -0.000001928 -0.000000597 17 6 -0.000000089 0.000001317 0.000000061 18 6 0.000000300 -0.000000562 -0.000001322 19 6 0.000000356 -0.000001883 -0.000000804 20 6 -0.000000074 0.000001399 -0.000000073 21 6 -0.000000689 -0.000003037 0.000003756 22 6 0.000000582 -0.000002510 -0.000001666 23 6 0.000000108 -0.000000217 -0.000000585 24 6 0.000000212 0.000000614 -0.000000923 25 6 -0.000001289 -0.000000457 0.000005388 26 6 0.000000254 -0.000000060 -0.000000981 27 6 0.000000015 0.000002524 -0.000000515 28 6 0.000000099 0.000001129 -0.000000670 29 6 -0.000000135 0.000003719 -0.000000044 30 6 -0.000000114 0.000003045 -0.000000117 31 6 -0.000000356 0.000004074 0.000000337 32 1 0.000000651 -0.000001914 -0.000002474 33 1 -0.000000313 -0.000001673 0.000001727 34 1 -0.000000019 -0.000003310 0.000000773 35 1 0.000000528 0.000002274 -0.000002675 36 1 0.000000715 0.000001335 -0.000003318 37 1 0.000001044 0.000000741 -0.000004560 38 1 -0.000000571 0.000001433 0.000001932 39 1 -0.000000236 0.000002605 0.000000427 40 1 0.000000424 -0.000003177 -0.000001155 41 1 -0.000000163 0.000002693 0.000000127 42 1 -0.000000518 -0.000004462 0.000003114 43 1 0.000000589 -0.000003427 -0.000001678 44 1 -0.000001507 0.000000349 0.000006322 45 1 0.000000375 -0.000001525 -0.000001292 46 1 -0.000000043 0.000003039 -0.000000455 47 1 0.000000098 0.000000576 -0.000000619 48 1 -0.000000327 0.000005160 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006322 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000038 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= 2.05D-11 DEPred=-2.24D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00128 0.00250 0.00336 0.00389 0.00623 Eigenvalues --- 0.00775 0.00984 0.01389 0.01430 0.01595 Eigenvalues --- 0.01707 0.01862 0.01937 0.02111 0.02121 Eigenvalues --- 0.02180 0.02186 0.02191 0.02224 0.02232 Eigenvalues --- 0.02234 0.02248 0.02256 0.02269 0.02285 Eigenvalues --- 0.02296 0.02316 0.02321 0.02333 0.02426 Eigenvalues --- 0.02512 0.02540 0.03182 0.03403 0.04019 Eigenvalues --- 0.04940 0.05174 0.05330 0.05523 0.05668 Eigenvalues --- 0.05745 0.05894 0.05964 0.06304 0.06510 Eigenvalues --- 0.07736 0.08108 0.08601 0.09254 0.12540 Eigenvalues --- 0.14821 0.15364 0.15592 0.15969 0.15981 Eigenvalues --- 0.15998 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16021 0.16053 0.16063 0.16792 0.17037 Eigenvalues --- 0.17839 0.19462 0.20186 0.22032 0.22061 Eigenvalues --- 0.22645 0.22987 0.23285 0.23911 0.24097 Eigenvalues --- 0.24197 0.24540 0.24726 0.25008 0.25052 Eigenvalues --- 0.25109 0.25535 0.25895 0.26909 0.27678 Eigenvalues --- 0.28575 0.29259 0.29633 0.30326 0.31559 Eigenvalues --- 0.32992 0.33513 0.33970 0.34828 0.34974 Eigenvalues --- 0.34998 0.35058 0.35169 0.35382 0.35788 Eigenvalues --- 0.35930 0.35940 0.35973 0.36019 0.36068 Eigenvalues --- 0.36155 0.36288 0.36422 0.36505 0.36576 Eigenvalues --- 0.37291 0.41462 0.42212 0.42915 0.43186 Eigenvalues --- 0.43575 0.44460 0.45915 0.46007 0.47131 Eigenvalues --- 0.47196 0.47443 0.48066 0.48258 0.48351 Eigenvalues --- 0.48659 0.49836 0.50176 0.50872 0.52498 Eigenvalues --- 0.53519 0.53731 0.56021 0.57479 0.61304 Eigenvalues --- 0.64797 0.65351 1.28295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.78979253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56289 0.43711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 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-0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 -0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D109 -0.00189 0.00000 -0.00000 0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D111 3.13344 0.00000 -0.00000 0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 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 0.000026 0.000004 NO Predicted change in Energy=-1.361653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570513 2.601825 2 9 0 -3.556455 -0.945747 1.733661 3 9 0 -6.924676 -0.955654 -1.506382 4 8 0 -0.782366 0.315538 -1.214387 5 7 0 -2.183183 1.986170 0.810090 6 7 0 1.563174 -1.044158 0.236817 7 7 0 -1.974615 2.727566 -0.298797 8 7 0 -3.796966 3.457340 0.804329 9 7 0 8.658695 0.774892 -1.744828 10 6 0 -1.502784 -0.184666 -0.115630 11 6 0 -0.864158 -1.546705 0.272604 12 6 0 -1.375814 0.813211 1.054988 13 6 0 -2.968340 -0.395540 -0.486548 14 6 0 -0.773675 -2.474256 -0.935790 15 6 0 0.491472 -1.365348 0.888594 16 6 0 -3.929329 -0.768452 0.445790 17 6 0 -3.407584 -0.220044 -1.795905 18 6 0 2.655854 -0.935376 1.065368 19 6 0 -5.260858 -0.963149 0.138697 20 6 0 -4.734912 -0.405266 -2.157410 21 6 0 -3.278557 2.424600 1.443621 22 6 0 2.396177 -1.184068 2.385802 23 6 0 -5.638404 -0.773934 -1.178601 24 6 0 3.952383 -0.572936 0.483678 25 6 0 -2.967401 3.596912 -0.254046 26 6 0 5.120588 -0.540784 1.252539 27 6 0 4.028779 -0.250252 -0.875026 28 6 0 6.331270 -0.193790 0.685545 29 6 0 5.234902 0.097419 -1.453351 30 6 0 6.394914 0.127972 -0.674327 31 6 0 7.643802 0.485058 -1.264965 32 1 0 -1.519387 -1.987157 1.024916 33 1 0 -0.332465 1.112526 1.137375 34 1 0 -1.699284 0.378655 1.995717 35 1 0 -0.097711 -2.051139 -1.674379 36 1 0 -1.754213 -2.608783 -1.389368 37 1 0 -0.395095 -3.448626 -0.632390 38 1 0 -1.020618 1.253153 -1.304478 39 1 0 -2.679143 0.062809 -2.540887 40 1 0 -5.972220 -1.247813 0.898232 41 1 0 -5.068746 -0.268251 -3.174901 42 1 0 -3.646968 1.972253 2.349084 43 1 0 3.070682 -1.162178 3.224199 44 1 0 -3.088502 4.355630 -1.008795 45 1 0 5.089025 -0.794129 2.302668 46 1 0 3.126097 -0.275629 -1.466791 47 1 0 7.228947 -0.172692 1.286101 48 1 0 5.285599 0.346149 -2.503477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522105 4.239976 6.279265 0.000000 5 N 4.942344 3.366749 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665459 3.075114 4.852497 7 N 5.854584 4.486239 6.287089 2.842120 1.350110 8 N 7.009112 4.506516 5.881877 4.799370 2.183729 9 N 9.329629 12.816801 15.680980 9.467101 11.204514 10 C 3.788362 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545003 2.882660 6.362340 2.397899 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823169 14 C 3.953959 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804038 2.978350 4.288661 16 C 5.208521 1.352435 3.580241 3.719489 3.281719 17 C 6.196506 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248161 9.919722 4.310850 5.658346 19 C 6.518452 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586539 21 C 5.786247 3.394200 5.781248 4.212377 1.339189 22 C 1.710787 5.992988 10.103444 5.031234 5.788248 23 C 7.460362 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621292 11.064232 5.107901 6.655880 25 C 6.973544 4.993367 6.160700 4.057592 2.083716 26 C 4.694502 8.699801 12.364148 6.454756 7.741210 27 C 4.962211 8.051381 10.994289 4.856171 6.813933 28 C 6.065377 9.971514 13.457530 7.380581 8.789975 29 C 6.276754 9.409208 12.205209 6.025960 7.982389 30 C 6.749415 10.294708 13.389475 7.200013 8.901693 31 C 8.172471 11.682667 14.641533 8.428024 10.155236 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240582 3.871196 7.397572 2.523566 2.072565 34 H 3.183495 2.296039 6.430381 3.339085 2.055231 35 H 4.384613 4.979913 6.916341 2.506292 5.178961 36 H 4.821518 3.970778 5.429569 3.086545 5.112262 37 H 3.909506 4.675126 7.043735 3.828528 5.900425 38 H 5.132737 4.527242 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411935 42 H 5.647367 2.983566 5.846420 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060583 6.583549 44 H 7.927249 5.987040 6.570660 4.656488 3.121264 45 H 4.424297 8.665511 12.604125 6.933561 7.927349 46 H 4.889410 7.439655 10.073830 3.960968 6.203900 47 H 6.763423 10.822330 14.447701 8.406661 9.668271 48 H 7.096960 9.889603 12.319891 6.203458 8.333792 6 7 8 9 10 6 N 0.000000 7 N 5.198918 0.000000 8 N 7.022583 2.251759 0.000000 9 N 7.588299 10.907394 12.993738 0.000000 10 C 3.203600 2.955887 4.401568 10.335894 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571677 2.419928 3.593915 10.417860 1.543447 13 C 4.634500 3.282763 4.147008 11.753345 1.526402 14 C 2.980109 5.376521 6.881289 10.009052 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073998 4.243040 12.870085 2.558148 17 C 5.433191 3.603213 4.520619 12.107337 2.540244 18 C 1.375602 6.059649 7.810441 6.845167 4.387779 19 C 6.825218 4.961065 4.703910 14.153530 3.846275 20 C 6.768042 4.570374 4.956951 13.451829 3.829383 21 C 6.077090 2.197288 1.320604 12.465381 3.520355 22 C 2.309027 6.450719 7.899288 7.753629 4.738973 23 C 7.344328 5.143725 5.022608 14.391891 4.310510 24 C 2.447715 6.828974 8.740615 5.378871 5.501707 25 C 6.504352 1.320374 1.351967 12.056216 4.057658 26 C 3.733667 7.964337 9.783080 4.820105 6.772575 27 C 2.818810 6.726083 8.820928 4.821162 5.583832 28 C 4.864074 8.859514 10.766895 3.501709 7.874921 29 C 4.200172 7.760658 9.897516 3.502326 6.874990 30 C 5.054679 8.771997 10.823379 2.586346 7.923605 31 C 6.447315 9.923521 12.000317 1.159432 9.242810 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009276 2.714333 4.196646 9.447860 2.149971 34 H 3.970109 3.295145 3.911263 11.019819 2.194021 35 H 2.724925 5.315169 7.083207 9.201416 2.808496 36 H 4.012180 5.451106 6.766314 10.954646 2.749904 37 H 3.220529 6.383692 7.831300 10.052201 3.485320 38 H 3.785394 2.023709 4.124756 9.701121 1.926958 39 H 5.190210 3.553064 4.895185 11.388036 2.706831 40 H 7.567107 5.763450 5.184497 15.004692 4.704684 41 H 7.498281 5.178855 5.597475 13.841094 4.699171 42 H 6.380125 3.221573 2.148081 13.023945 3.914670 43 H 3.348277 7.279878 8.623242 7.724595 5.746876 44 H 7.235148 2.096529 2.143890 12.302848 4.891475 45 H 4.094127 8.310534 9.963978 5.620195 7.047806 46 H 2.436318 6.033296 8.186688 5.638310 4.822909 47 H 5.827644 9.779006 11.618090 3.482617 8.843536 48 H 4.826863 7.952513 10.154510 3.483841 7.215658 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870411 18 C 3.659602 4.394544 5.859303 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855180 5.814930 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374465 22 C 3.902165 4.470806 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535114 6.990652 5.288244 3.573482 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147302 6.638943 8.275039 6.577950 4.716044 27 C 5.190248 5.836569 7.009401 5.292773 4.106865 28 C 7.333149 7.781368 9.375354 7.636066 5.959616 29 C 6.548327 7.106735 8.274714 6.556247 5.488581 30 C 7.509683 7.990262 9.379757 7.630768 6.286760 31 C 8.881303 9.318977 10.677028 8.928595 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464767 41 H 5.585544 5.718328 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230382 5.513556 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334660 6.777491 8.535791 6.905192 4.843902 46 H 4.534673 5.273722 6.173931 4.508231 3.698186 47 H 8.271242 8.664141 10.352614 8.618350 6.853759 48 H 7.007783 7.566719 8.529104 6.864920 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183936 6.830062 4.136325 4.805886 22 C 6.629360 7.218010 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884228 7.712986 1.466531 9.227951 9.081440 25 C 4.524541 4.140078 7.341900 5.119409 4.771196 26 C 9.088656 9.062318 2.503127 10.449567 10.429621 27 C 8.083599 7.493226 2.473752 9.371937 8.858375 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398915 8.655097 3.749946 10.668664 10.007276 30 C 10.423446 9.872590 4.258851 11.734929 11.240858 31 C 11.765854 11.086577 5.685745 13.061309 12.442736 32 H 2.761965 3.826879 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623416 5.440114 5.704457 34 H 2.948089 4.201562 4.643216 4.234827 5.203655 35 H 4.563080 3.784566 4.041443 5.579341 4.944274 36 H 3.389064 2.933425 5.317398 4.164091 3.785491 37 H 4.564715 4.566465 4.301988 5.517954 5.515590 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695147 7.058882 4.013357 5.210058 43 H 7.541534 8.249667 2.209994 8.886759 9.511147 44 H 5.392497 4.653832 8.080503 5.858778 5.166828 45 H 9.207571 9.450939 2.733346 10.575037 10.795983 46 H 7.326656 6.542202 2.658614 8.566872 7.892352 47 H 11.205721 11.074151 4.641507 12.567283 12.451738 48 H 9.739374 8.740290 4.614599 10.950940 10.054602 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886267 2.532456 9.735849 0.000000 25 C 2.086434 7.654707 5.205128 8.112662 0.000000 26 C 8.909301 3.020019 11.032711 1.398887 9.209011 27 C 8.119613 3.764360 9.686115 1.398585 8.008297 28 C 9.988965 4.399600 12.127848 2.417355 10.085511 29 C 9.289090 4.943649 10.911623 2.417915 8.997920 30 C 10.165443 5.203435 12.077602 2.792527 9.993153 31 C 11.419114 6.606939 13.342020 4.219440 11.104198 32 H 4.767976 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778677 6.088963 4.650594 3.879576 34 H 2.642878 4.400804 5.188586 5.927321 4.126346 35 H 6.314423 4.843176 5.707567 4.821364 6.492530 36 H 5.973642 5.788563 4.300934 6.341783 6.424285 37 H 6.864325 4.693496 5.911397 5.330644 7.509961 38 H 3.744679 5.588622 5.044688 5.591318 3.222821 39 H 4.670510 7.182329 3.363508 7.316373 4.219315 40 H 4.586925 8.499823 2.156208 9.956156 5.816187 41 H 5.637994 9.353353 2.136689 9.739548 5.280770 42 H 1.077129 6.817867 4.894070 8.228479 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438339 44 H 3.127194 8.502544 5.730905 8.723091 1.077017 45 H 9.006365 2.722204 11.278181 2.156294 9.524916 46 H 7.535339 4.024987 8.783384 2.139035 7.321069 47 H 10.824896 5.058448 13.115067 3.397051 10.979412 48 H 9.656309 5.881784 11.060909 3.397835 9.150924 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366442 33 H 5.699340 4.992732 6.805585 6.223976 7.036280 34 H 6.921585 6.437966 8.156841 7.749716 8.526899 35 H 6.170791 4.572754 7.095829 5.753426 6.921185 36 H 7.649783 6.266595 8.689793 7.495022 8.626088 37 H 6.513928 5.464351 7.587813 6.704124 7.674505 38 H 6.889916 5.285931 7.752683 6.363129 7.526834 39 H 8.694263 6.918766 9.574093 7.988495 9.264276 40 H 11.120962 10.205859 12.350387 11.529925 12.542397 41 H 11.113011 9.383747 12.036152 10.452875 11.739904 42 H 9.186284 8.616932 10.345257 9.841805 10.648088 43 H 2.911304 4.307344 4.244287 5.305649 5.283324 44 H 9.822304 8.478664 10.597175 9.359971 10.388462 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353789 3.321064 0.000000 34 H 9.896293 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972061 2.479232 4.892862 4.822441 1.768374 38 H 8.698488 4.021748 2.540861 3.480893 3.450642 39 H 10.410066 4.273447 4.487585 4.651952 3.447232 40 H 13.895262 4.515572 6.118433 4.701898 6.463243 41 H 12.877274 5.761167 6.552452 6.205405 5.490122 42 H 11.947995 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594619 5.160999 5.901274 44 H 11.411805 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835721 5.863940 6.895708 6.655764 46 H 4.585742 5.542423 4.546461 5.975061 3.686254 47 H 2.666959 8.938337 7.671301 8.973342 8.122372 48 H 2.667270 8.012597 6.738381 8.308574 5.951002 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052687 4.603197 2.386700 0.000000 40 H 4.987678 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198561 4.711740 2.494348 4.285583 42 H 6.208417 6.989263 4.556680 5.338022 4.228544 43 H 6.830614 5.666810 6.563648 8.233912 9.337640 44 H 7.101283 8.264535 3.740179 4.576374 6.584159 45 H 7.984611 6.762876 7.384483 9.194499 11.159274 46 H 5.409901 4.812788 4.422529 5.913463 9.450812 47 H 9.684516 8.516946 8.763530 10.624103 13.250552 48 H 7.715687 7.083189 6.482949 7.969868 11.868059 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392203 7.464403 0.000000 44 H 5.476647 4.155445 9.289779 0.000000 45 H 11.552516 9.163657 2.249086 10.215564 0.000000 46 H 8.370970 8.092484 4.774352 7.763992 4.281442 47 H 13.082161 11.136259 4.693238 11.498783 2.449257 48 H 10.394265 10.294772 6.323542 9.404019 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898401 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256121533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857912589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000688 -0.000003326 -0.000002068 2 9 0.000000399 -0.000003535 -0.000000895 3 9 0.000000183 -0.000000194 -0.000000679 4 8 -0.000000227 0.000001388 0.000000629 5 7 -0.000000680 -0.000001768 0.000002995 6 7 0.000000327 0.000000191 -0.000001446 7 7 -0.000000903 -0.000000239 0.000004036 8 7 -0.000001142 -0.000002351 0.000005236 9 7 -0.000000420 0.000005198 0.000000595 10 6 0.000000029 -0.000000329 -0.000000001 11 6 0.000000474 -0.000000644 -0.000001943 12 6 -0.000000223 -0.000001887 0.000001356 13 6 0.000000060 -0.000000310 -0.000000206 14 6 0.000000712 0.000001022 -0.000003214 15 6 0.000000465 -0.000001064 -0.000001746 16 6 0.000000244 -0.000001896 -0.000000663 17 6 -0.000000080 0.000001348 0.000000093 18 6 0.000000342 -0.000000619 -0.000001300 19 6 0.000000299 -0.000001909 -0.000000807 20 6 -0.000000049 0.000001411 -0.000000083 21 6 -0.000000702 -0.000003086 0.000003695 22 6 0.000000504 -0.000002486 -0.000001627 23 6 0.000000117 -0.000000229 -0.000000535 24 6 0.000000220 0.000000628 -0.000000915 25 6 -0.000001175 -0.000000674 0.000005217 26 6 0.000000217 -0.000000050 -0.000000951 27 6 -0.000000023 0.000002499 -0.000000500 28 6 0.000000061 0.000001118 -0.000000533 29 6 -0.000000180 0.000003684 -0.000000117 30 6 -0.000000116 0.000003012 -0.000000156 31 6 -0.000000239 0.000004228 0.000000247 32 1 0.000000690 -0.000001905 -0.000002473 33 1 -0.000000319 -0.000001674 0.000001692 34 1 -0.000000012 -0.000003292 0.000000759 35 1 0.000000513 0.000002255 -0.000002660 36 1 0.000000725 0.000001331 -0.000003309 37 1 0.000001046 0.000000734 -0.000004559 38 1 -0.000000532 0.000001458 0.000001924 39 1 -0.000000233 0.000002608 0.000000415 40 1 0.000000436 -0.000003182 -0.000001154 41 1 -0.000000170 0.000002698 0.000000124 42 1 -0.000000505 -0.000004396 0.000003068 43 1 0.000000563 -0.000003419 -0.000001688 44 1 -0.000001528 0.000000396 0.000006305 45 1 0.000000389 -0.000001490 -0.000001321 46 1 -0.000000050 0.000003015 -0.000000464 47 1 0.000000124 0.000000597 -0.000000604 48 1 -0.000000318 0.000005139 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000017 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 41 DE= -3.14D-11 DEPred=-1.36D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00121 0.00239 0.00335 0.00354 0.00619 Eigenvalues --- 0.00781 0.00982 0.01391 0.01428 0.01596 Eigenvalues --- 0.01708 0.01861 0.01937 0.02111 0.02121 Eigenvalues --- 0.02180 0.02187 0.02194 0.02225 0.02231 Eigenvalues --- 0.02233 0.02247 0.02256 0.02267 0.02285 Eigenvalues --- 0.02296 0.02316 0.02321 0.02333 0.02430 Eigenvalues --- 0.02513 0.02540 0.03197 0.03420 0.04046 Eigenvalues --- 0.04940 0.05179 0.05339 0.05527 0.05668 Eigenvalues --- 0.05745 0.05904 0.05963 0.06307 0.06602 Eigenvalues --- 0.07756 0.08169 0.08601 0.09277 0.12481 Eigenvalues --- 0.14967 0.15368 0.15580 0.15957 0.15978 Eigenvalues --- 0.15998 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16020 0.16053 0.16063 0.16758 0.17056 Eigenvalues --- 0.17877 0.19504 0.20225 0.22007 0.22052 Eigenvalues --- 0.22642 0.23082 0.23269 0.23913 0.24128 Eigenvalues --- 0.24200 0.24539 0.24729 0.25005 0.25048 Eigenvalues --- 0.25109 0.25646 0.25895 0.26942 0.27782 Eigenvalues --- 0.28569 0.29250 0.29667 0.30292 0.31660 Eigenvalues --- 0.33010 0.33541 0.33985 0.34785 0.34969 Eigenvalues --- 0.34989 0.35040 0.35182 0.35377 0.35785 Eigenvalues --- 0.35931 0.35937 0.35970 0.36020 0.36070 Eigenvalues --- 0.36156 0.36293 0.36424 0.36503 0.36581 Eigenvalues --- 0.37182 0.41418 0.42189 0.42921 0.43250 Eigenvalues --- 0.43559 0.44522 0.46011 0.46032 0.47076 Eigenvalues --- 0.47190 0.47442 0.48066 0.48230 0.48360 Eigenvalues --- 0.48655 0.49834 0.50178 0.50771 0.52557 Eigenvalues --- 0.53517 0.53714 0.55954 0.57463 0.61474 Eigenvalues --- 0.64785 0.65352 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.48549694D-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= 1.20638968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 -0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 -0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 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0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.238066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570490 2.601821 2 9 0 -3.556459 -0.945771 1.733652 3 9 0 -6.924672 -0.955658 -1.506399 4 8 0 -0.782368 0.315560 -1.214376 5 7 0 -2.183201 1.986167 0.810111 6 7 0 1.563180 -1.044153 0.236811 7 7 0 -1.974633 2.727574 -0.298768 8 7 0 -3.796992 3.457328 0.804358 9 7 0 8.658715 0.774840 -1.744837 10 6 0 -1.502787 -0.184657 -0.115626 11 6 0 -0.864154 -1.546696 0.272597 12 6 0 -1.375826 0.813211 1.055002 13 6 0 -2.968341 -0.395536 -0.486550 14 6 0 -0.773667 -2.474238 -0.935803 15 6 0 0.491476 -1.365337 0.888588 16 6 0 -3.929330 -0.768463 0.445782 17 6 0 -3.407583 -0.220026 -1.795905 18 6 0 2.655858 -0.935366 1.065363 19 6 0 -5.260857 -0.963164 0.138684 20 6 0 -4.734908 -0.405250 -2.157415 21 6 0 -3.278579 2.424585 1.443643 22 6 0 2.396177 -1.184047 2.385799 23 6 0 -5.638401 -0.773935 -1.178613 24 6 0 3.952389 -0.572935 0.483673 25 6 0 -2.967425 3.596913 -0.254013 26 6 0 5.120583 -0.540728 1.252548 27 6 0 4.028800 -0.250318 -0.875047 28 6 0 6.331269 -0.193747 0.685553 29 6 0 5.234926 0.097339 -1.453373 30 6 0 6.394927 0.127947 -0.674334 31 6 0 7.643819 0.485018 -1.264973 32 1 0 -1.519380 -1.987157 1.024907 33 1 0 -0.332479 1.112530 1.137396 34 1 0 -1.699298 0.378643 1.995725 35 1 0 -0.097707 -2.051112 -1.674390 36 1 0 -1.754206 -2.608766 -1.389382 37 1 0 -0.395082 -3.448608 -0.632411 38 1 0 -1.020624 1.253176 -1.304459 39 1 0 -2.679142 0.062841 -2.540882 40 1 0 -5.972219 -1.247841 0.898214 41 1 0 -5.068741 -0.268224 -3.174906 42 1 0 -3.646991 1.972228 2.349100 43 1 0 3.070681 -1.162154 3.224197 44 1 0 -3.088527 4.355638 -1.008756 45 1 0 5.089010 -0.794016 2.302690 46 1 0 3.126127 -0.275736 -1.466823 47 1 0 7.228937 -0.172605 1.286120 48 1 0 5.285634 0.346017 -2.503511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522094 4.239977 6.279265 0.000000 5 N 4.942327 3.366753 6.041697 2.975198 0.000000 6 N 2.557715 5.334877 8.665462 3.075119 4.852513 7 N 5.854565 4.486242 6.287086 2.842120 1.350110 8 N 7.009096 4.506520 5.881872 4.799370 2.183729 9 N 9.329630 12.816820 15.680990 9.467121 11.204563 10 C 3.788352 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343819 2.384486 3.809190 12 C 3.544987 2.882662 6.362339 2.397900 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823168 14 C 3.953966 4.148027 6.361330 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978347 4.288663 16 C 5.208518 1.352435 3.580241 3.719489 3.281720 17 C 6.196502 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248167 9.919724 4.310850 5.658356 19 C 6.518451 2.334352 2.339794 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586535 21 C 5.786231 3.394204 5.781244 4.212377 1.339189 22 C 1.710787 5.992991 10.103445 5.031225 5.788243 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064236 5.107907 6.655902 25 C 6.973525 4.993371 6.160696 4.057591 2.083716 26 C 4.694501 8.699803 12.364147 6.454748 7.741202 27 C 4.962213 8.051405 10.994301 4.856202 6.813999 28 C 6.065376 9.971520 13.457531 7.380580 8.789979 29 C 6.276755 9.409232 12.205222 6.025991 7.982458 30 C 6.749416 10.294724 13.389483 7.200028 8.901732 31 C 8.172472 11.682685 14.641542 8.428042 10.155281 32 H 2.789562 2.395098 6.057118 3.295463 4.034116 33 H 3.240560 3.871197 7.397571 2.523567 2.072565 34 H 3.183482 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979909 6.916335 2.506294 5.178962 36 H 4.821523 3.970769 5.429565 3.086548 5.112261 37 H 3.909519 4.675121 7.043734 3.828529 5.900425 38 H 5.132722 4.527245 6.306941 0.971598 2.521957 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936102 2.573927 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749471 5.411930 42 H 5.647354 2.983570 5.846416 4.863021 2.123997 43 H 2.443170 6.796141 11.060211 6.060574 6.583541 44 H 7.927230 5.987044 6.570656 4.656488 3.121263 45 H 4.424295 8.665504 12.604119 6.933541 7.927311 46 H 4.889414 7.439687 10.073848 3.961022 6.203998 47 H 6.763422 10.822330 14.447698 8.406652 9.668259 48 H 7.096962 9.889635 12.319909 6.203503 8.333888 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022598 2.251759 0.000000 9 N 7.588300 10.907447 12.993798 0.000000 10 C 3.203607 2.955887 4.401568 10.335913 0.000000 11 C 2.479068 4.452977 5.824480 10.007228 1.553616 12 C 3.571693 2.419928 3.593915 10.417898 1.543447 13 C 4.634504 3.282763 4.147007 11.753361 1.526402 14 C 2.980104 5.376521 6.881288 10.009040 2.538993 15 C 1.294806 4.923762 6.454158 8.844156 2.525774 16 C 5.503393 4.073999 4.243041 12.870101 2.558148 17 C 5.433194 3.603209 4.520613 12.107350 2.540244 18 C 1.375602 6.059656 7.810452 6.845168 4.387782 19 C 6.825222 4.961066 4.703910 14.153544 3.846276 20 C 6.768045 4.570369 4.956944 13.451840 3.829383 21 C 6.077106 2.197288 1.320604 12.465435 3.520355 22 C 2.309027 6.450710 7.899282 7.753630 4.738969 23 C 7.344331 5.143723 5.022604 14.391902 4.310510 24 C 2.447715 6.828995 8.740639 5.378872 5.501715 25 C 6.504366 1.320374 1.351967 12.056276 4.057657 26 C 3.733669 7.964325 9.783071 4.820105 6.772571 27 C 2.818809 6.726154 8.821001 4.821162 5.583860 28 C 4.864076 8.859515 10.766900 3.501709 7.874922 29 C 4.200172 7.760734 9.897597 3.502327 6.875018 30 C 5.054680 8.772038 10.823425 2.586346 7.923621 31 C 6.447317 9.923569 12.000371 1.159432 9.242827 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009296 2.714333 4.196646 9.447904 2.149972 34 H 3.970124 3.295145 3.911263 11.019855 2.194021 35 H 2.724921 5.315169 7.083206 9.201407 2.808496 36 H 4.012176 5.451106 6.766311 10.954637 2.749904 37 H 3.220518 6.383692 7.831299 10.052177 3.485320 38 H 3.785402 2.023709 4.124756 9.701152 1.926958 39 H 5.190213 3.553057 4.895178 11.388048 2.706831 40 H 7.567111 5.763452 5.184499 15.004706 4.704684 41 H 7.498283 5.178849 5.597466 13.841103 4.699171 42 H 6.380142 3.221573 2.148080 13.023996 3.914670 43 H 3.348277 7.279867 8.623234 7.724595 5.746871 44 H 7.235161 2.096529 2.143890 12.302912 4.891475 45 H 4.094130 8.310489 9.963932 5.620194 7.047791 46 H 2.436316 6.033405 8.186795 5.638310 4.822953 47 H 5.827646 9.778989 11.618073 3.482617 8.843531 48 H 4.826863 7.952622 10.154622 3.483842 7.215696 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394554 5.859306 4.258455 2.213747 19 C 4.437279 4.369051 2.443102 4.855176 5.814932 20 C 4.710690 4.804967 2.431594 4.632977 6.124949 21 C 4.792898 2.523497 3.431468 5.994565 5.374468 22 C 3.902165 4.470802 6.135975 4.769229 2.429484 23 C 5.049417 5.067308 2.784127 5.159033 6.496035 24 C 4.918521 5.535133 6.990658 5.288239 3.573483 25 C 5.581916 3.463482 3.999215 6.491246 6.155766 26 C 6.147304 6.638939 8.275037 6.577958 4.716045 27 C 5.190248 5.836623 7.009422 5.292750 4.106865 28 C 7.333151 7.781373 9.375355 7.636069 5.959617 29 C 6.548328 7.106790 8.274736 6.556225 5.488581 30 C 7.509685 7.990294 9.379770 7.630759 6.286761 31 C 8.881305 9.319012 10.677043 8.928584 7.695301 32 H 1.090549 2.804206 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623096 34 H 2.715431 1.085561 2.893356 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717771 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714897 3.897701 2.124624 3.555824 4.884033 40 H 5.154905 5.039776 3.415740 5.647354 6.464770 41 H 5.585546 5.718325 3.413964 5.322381 6.973640 42 H 4.943569 2.859406 3.756033 6.230380 5.513560 43 H 4.933836 5.327185 7.129315 5.814308 3.485492 44 H 6.436400 4.443111 4.781296 7.211872 7.010413 45 H 6.334663 6.777463 8.535780 6.905213 4.843904 46 H 4.534673 5.273802 6.173963 4.508191 3.698186 47 H 8.271244 8.664133 10.352610 8.618361 6.853760 48 H 7.007783 7.566792 8.529134 6.864887 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408043 4.183931 6.830074 4.136325 4.805880 22 C 6.629360 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712990 1.466531 9.227957 9.081443 25 C 4.524542 4.140072 7.341908 5.119408 4.771189 26 C 9.088656 9.062314 2.503127 10.449567 10.429617 27 C 8.083619 7.493243 2.473753 9.371954 8.858389 28 C 10.279479 10.050053 3.768673 11.630496 11.427488 29 C 9.398936 8.655115 3.749947 10.668682 10.007291 30 C 10.423459 9.872599 4.258852 11.734940 11.240866 31 C 11.765869 11.086589 5.685746 13.061322 12.442745 32 H 2.761966 3.826884 4.305870 3.979020 4.792622 33 H 4.117499 4.453788 3.623427 5.440114 5.704456 34 H 2.948088 4.201560 4.643229 4.234826 5.203652 35 H 4.563075 3.784564 4.041442 5.579336 4.944271 36 H 3.389057 2.933428 5.317396 4.164084 3.785492 37 H 4.564711 4.566467 4.301984 5.517951 5.515592 38 H 3.951068 2.847704 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348690 4.695143 7.058895 4.013356 5.210053 43 H 7.541534 8.249663 2.209994 8.886761 9.511145 44 H 5.392498 4.653826 8.080510 5.858778 5.166821 45 H 9.207563 9.450928 2.733346 10.575030 10.795974 46 H 7.326685 6.542229 2.658615 8.566896 7.892374 47 H 11.205719 11.074145 4.641507 12.567281 12.451734 48 H 9.739403 8.740317 4.614599 10.950964 10.054624 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761882 8.799300 0.000000 24 C 7.886290 2.532457 9.735854 0.000000 25 C 2.086434 7.654699 5.205124 8.112684 0.000000 26 C 8.909294 3.020017 11.032709 1.398887 9.208999 27 C 8.119681 3.764362 9.686129 1.398585 8.008373 28 C 9.988971 4.399599 12.127850 2.417356 10.085514 29 C 9.289163 4.943651 10.911639 2.417915 8.998002 30 C 10.165486 5.203435 12.077611 2.792527 9.993199 31 C 11.419164 6.606940 13.342031 4.219441 11.104252 32 H 4.767975 4.222393 4.826359 5.677431 5.908833 33 H 3.239565 3.778669 6.088962 4.650618 3.879577 34 H 2.642877 4.400804 5.188583 5.927341 4.126345 35 H 6.314423 4.843179 5.707562 4.821360 6.492529 36 H 5.973639 5.788566 4.300930 6.341779 6.424283 37 H 6.864324 4.693502 5.911396 5.330633 7.509960 38 H 3.744679 5.588612 5.044688 5.591328 3.222821 39 H 4.670503 7.182324 3.363508 7.316375 4.219306 40 H 4.586927 8.499826 2.156208 9.956163 5.816189 41 H 5.637987 9.353351 2.136689 9.739550 5.280761 42 H 1.077129 6.817867 4.894067 8.228503 3.142867 43 H 7.506542 1.076265 9.766451 2.938547 8.438328 44 H 3.127194 8.502534 5.730901 8.723112 1.077017 45 H 9.006325 2.722201 11.278174 2.156295 9.524869 46 H 7.535437 4.024991 8.783406 2.139035 7.321181 47 H 10.824884 5.058446 13.115064 3.397051 10.979393 48 H 9.656408 5.881786 11.060931 3.397835 9.151041 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116268 8.060036 7.490504 8.366442 33 H 5.699334 4.992799 6.805591 6.224042 7.036318 34 H 6.921584 6.438014 8.156849 7.749766 8.526930 35 H 6.170800 4.572730 7.095834 5.753404 6.921178 36 H 7.649791 6.266576 8.689797 7.495003 8.626080 37 H 6.513939 5.464308 7.587816 6.704082 7.674486 38 H 6.889905 5.285979 7.752681 6.363179 7.526858 39 H 8.694258 6.918783 9.574092 7.988513 9.264285 40 H 11.120963 10.205875 12.350391 11.529942 12.542408 41 H 11.113007 9.383759 12.036150 10.452888 11.739910 42 H 9.186280 8.616995 10.345265 9.841873 10.648129 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822290 8.478741 10.597176 9.360057 10.388509 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353830 3.321061 0.000000 34 H 9.896327 2.563566 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972038 2.479231 4.892864 4.822441 1.768374 38 H 8.698517 4.021748 2.540862 3.480893 3.450643 39 H 10.410076 4.273452 4.487584 4.651949 3.447233 40 H 13.895275 4.515574 6.118433 4.701897 6.463237 41 H 12.877282 5.761173 6.552450 6.205402 5.490120 42 H 11.948042 4.685824 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594609 5.160998 5.901277 44 H 11.411862 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835725 5.863904 6.895685 6.655785 46 H 4.585742 5.542420 4.546559 5.975130 3.686210 47 H 2.666960 8.938338 7.671292 8.973338 8.122384 48 H 2.667270 8.012593 6.738468 8.308638 5.950968 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052695 4.603202 2.386697 0.000000 40 H 4.987669 6.187944 5.968680 4.938585 0.000000 41 H 4.433100 6.198565 4.711739 2.494348 4.285583 42 H 6.208413 6.989263 4.556680 5.338017 4.228546 43 H 6.830617 5.666817 6.563636 8.233907 9.337643 44 H 7.101283 8.264535 3.740179 4.576365 6.584161 45 H 7.984629 6.762909 7.384452 9.194486 11.159269 46 H 5.409868 4.812720 4.422610 5.913492 9.450835 47 H 9.684526 8.516961 8.763516 10.624096 13.250552 48 H 7.715658 7.083130 6.483020 7.969896 11.868082 41 42 43 44 45 41 H 0.000000 42 H 6.128266 0.000000 43 H 10.392200 7.464400 0.000000 44 H 5.476637 4.155445 9.289767 0.000000 45 H 11.552507 9.163622 2.249077 10.215514 0.000000 46 H 8.370989 8.092574 4.774356 7.764108 4.281443 47 H 13.082155 11.136250 4.693233 11.498762 2.449256 48 H 10.394284 10.294863 6.323546 9.404145 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249221604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851012668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000611 -0.000003341 -0.000002069 2 9 0.000000419 -0.000003548 -0.000000901 3 9 0.000000162 -0.000000198 -0.000000686 4 8 -0.000000177 0.000001405 0.000000624 5 7 -0.000000319 -0.000001943 0.000002863 6 7 0.000000411 0.000000155 -0.000001311 7 7 -0.000001141 -0.000000242 0.000004040 8 7 -0.000001043 -0.000002200 0.000004755 9 7 -0.000000463 0.000005219 0.000000614 10 6 0.000000035 -0.000000315 -0.000000054 11 6 0.000000551 -0.000000686 -0.000001949 12 6 -0.000000257 -0.000001860 0.000001338 13 6 0.000000083 -0.000000304 -0.000000188 14 6 0.000000686 0.000001039 -0.000003163 15 6 0.000000402 -0.000001058 -0.000001765 16 6 0.000000291 -0.000001891 -0.000000581 17 6 -0.000000143 0.000001327 0.000000002 18 6 0.000000439 -0.000000531 -0.000001352 19 6 0.000000215 -0.000001907 -0.000000847 20 6 -0.000000033 0.000001403 -0.000000064 21 6 -0.000000782 -0.000002929 0.000003738 22 6 0.000000596 -0.000002478 -0.000001811 23 6 0.000000166 -0.000000209 -0.000000554 24 6 0.000000085 0.000000587 -0.000000930 25 6 -0.000001271 -0.000000588 0.000005515 26 6 0.000000140 -0.000000072 -0.000001053 27 6 -0.000000052 0.000002481 -0.000000306 28 6 0.000000081 0.000001064 -0.000000488 29 6 -0.000000328 0.000003722 -0.000000165 30 6 -0.000000239 0.000002955 0.000000024 31 6 0.000000067 0.000004289 0.000000101 32 1 0.000000631 -0.000001905 -0.000002458 33 1 -0.000000306 -0.000001675 0.000001668 34 1 -0.000000022 -0.000003292 0.000000837 35 1 0.000000527 0.000002279 -0.000002672 36 1 0.000000695 0.000001323 -0.000003329 37 1 0.000001054 0.000000727 -0.000004556 38 1 -0.000000535 0.000001431 0.000001938 39 1 -0.000000234 0.000002588 0.000000422 40 1 0.000000435 -0.000003173 -0.000001139 41 1 -0.000000160 0.000002686 0.000000146 42 1 -0.000000559 -0.000004497 0.000003239 43 1 0.000000577 -0.000003432 -0.000001664 44 1 -0.000001514 0.000000306 0.000006375 45 1 0.000000398 -0.000001540 -0.000001297 46 1 -0.000000025 0.000003065 -0.000000465 47 1 0.000000140 0.000000567 -0.000000634 48 1 -0.000000296 0.000005199 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000069 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= 5.91D-12 DEPred=-7.24D-12 R=-8.17D-01 Trust test=-8.17D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00133 0.00249 0.00328 0.00394 0.00618 Eigenvalues --- 0.00778 0.00982 0.01386 0.01432 0.01596 Eigenvalues --- 0.01708 0.01863 0.01938 0.02111 0.02121 Eigenvalues --- 0.02179 0.02187 0.02191 0.02225 0.02231 Eigenvalues --- 0.02234 0.02248 0.02256 0.02271 0.02285 Eigenvalues --- 0.02296 0.02316 0.02321 0.02333 0.02429 Eigenvalues --- 0.02512 0.02540 0.03203 0.03402 0.04023 Eigenvalues --- 0.04940 0.05171 0.05319 0.05525 0.05668 Eigenvalues --- 0.05744 0.05891 0.05958 0.06280 0.06540 Eigenvalues --- 0.07747 0.08126 0.08564 0.09254 0.12420 Eigenvalues --- 0.14875 0.15371 0.15546 0.15952 0.15977 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16021 0.16054 0.16065 0.16749 0.17036 Eigenvalues --- 0.17849 0.19497 0.20128 0.21989 0.22060 Eigenvalues --- 0.22646 0.22987 0.23255 0.23890 0.24114 Eigenvalues --- 0.24191 0.24546 0.24728 0.25001 0.25048 Eigenvalues --- 0.25112 0.25604 0.25879 0.26943 0.27746 Eigenvalues --- 0.28560 0.29236 0.29655 0.30291 0.31622 Eigenvalues --- 0.33002 0.33556 0.34000 0.34777 0.34969 Eigenvalues --- 0.34988 0.35044 0.35189 0.35381 0.35789 Eigenvalues --- 0.35931 0.35936 0.35969 0.36022 0.36071 Eigenvalues --- 0.36156 0.36280 0.36432 0.36503 0.36578 Eigenvalues --- 0.37162 0.41391 0.42175 0.42925 0.43297 Eigenvalues --- 0.43583 0.44533 0.45984 0.46039 0.47012 Eigenvalues --- 0.47186 0.47440 0.48082 0.48260 0.48359 Eigenvalues --- 0.48652 0.49790 0.50175 0.50738 0.52507 Eigenvalues --- 0.53529 0.53715 0.55995 0.57442 0.61392 Eigenvalues --- 0.64770 0.65354 1.28304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.39592188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20674 0.79326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 0.00000 -0.00000 2.61413 R35 2.03877 0.00000 -0.00000 0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R45 2.61170 0.00000 -0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 -0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.567393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570508 2.601824 2 9 0 -3.556456 -0.945753 1.733660 3 9 0 -6.924675 -0.955656 -1.506386 4 8 0 -0.782366 0.315543 -1.214384 5 7 0 -2.183187 1.986169 0.810094 6 7 0 1.563176 -1.044157 0.236816 7 7 0 -1.974619 2.727568 -0.298790 8 7 0 -3.796972 3.457337 0.804335 9 7 0 8.658700 0.774880 -1.744830 10 6 0 -1.502785 -0.184663 -0.115629 11 6 0 -0.864157 -1.546703 0.272602 12 6 0 -1.375817 0.813212 1.054991 13 6 0 -2.968340 -0.395539 -0.486549 14 6 0 -0.773673 -2.474252 -0.935792 15 6 0 0.491473 -1.365345 0.888593 16 6 0 -3.929329 -0.768454 0.445788 17 6 0 -3.407584 -0.220040 -1.795905 18 6 0 2.655855 -0.935374 1.065367 19 6 0 -5.260857 -0.963153 0.138694 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278562 2.424597 1.443626 22 6 0 2.396177 -1.184063 2.385802 23 6 0 -5.638403 -0.773935 -1.178604 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967406 3.596912 -0.254039 26 6 0 5.120587 -0.540772 1.252541 27 6 0 4.028784 -0.250266 -0.875031 28 6 0 6.331270 -0.193781 0.685547 29 6 0 5.234907 0.097402 -1.453356 30 6 0 6.394917 0.127967 -0.674328 31 6 0 7.643806 0.485048 -1.264967 32 1 0 -1.519386 -1.987157 1.024914 33 1 0 -0.332468 1.112527 1.137380 34 1 0 -1.699288 0.378653 1.995719 35 1 0 -0.097710 -2.051132 -1.674381 36 1 0 -1.754212 -2.608779 -1.389371 37 1 0 -0.395092 -3.448622 -0.632395 38 1 0 -1.020619 1.253158 -1.304473 39 1 0 -2.679143 0.062816 -2.540886 40 1 0 -5.972219 -1.247820 0.898228 41 1 0 -5.068745 -0.268245 -3.174902 42 1 0 -3.646974 1.972247 2.349087 43 1 0 3.070682 -1.162172 3.224199 44 1 0 -3.088507 4.355632 -1.008786 45 1 0 5.089022 -0.794106 2.302672 46 1 0 3.126103 -0.275652 -1.466798 47 1 0 7.228946 -0.172674 1.286105 48 1 0 5.285606 0.346121 -2.503485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942341 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852501 7 N 5.854580 4.486240 6.287089 2.842120 1.350110 8 N 7.009109 4.506517 5.881876 4.799370 2.183729 9 N 9.329629 12.816805 15.680982 9.467106 11.204525 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545000 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148031 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248162 9.919722 4.310850 5.658349 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786244 3.394201 5.781247 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064233 5.107903 6.655885 25 C 6.973540 4.993368 6.160700 4.057591 2.083716 26 C 4.694501 8.699802 12.364148 6.454754 7.741209 27 C 4.962212 8.051386 10.994292 4.856178 6.813947 28 C 6.065377 9.971516 13.457530 7.380581 8.789976 29 C 6.276754 9.409213 12.205211 6.025967 7.982404 30 C 6.749415 10.294712 13.389477 7.200017 8.901702 31 C 8.172471 11.682671 14.641535 8.428028 10.155246 32 H 2.789561 2.395099 6.057114 3.295463 4.034117 33 H 3.240577 3.871196 7.397572 2.523566 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979912 6.916339 2.506293 5.178961 36 H 4.821519 3.970776 5.429568 3.086546 5.112262 37 H 3.909509 4.675125 7.043735 3.828528 5.900425 38 H 5.132734 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895424 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647365 2.983566 5.846418 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060581 6.583547 44 H 7.927245 5.987042 6.570660 4.656488 3.121263 45 H 4.424296 8.665510 12.604124 6.933557 7.927342 46 H 4.889411 7.439661 10.073834 3.960980 6.203921 47 H 6.763423 10.822330 14.447700 8.406659 9.668270 48 H 7.096961 9.889610 12.319895 6.203467 8.333813 6 7 8 9 10 6 N 0.000000 7 N 5.198921 0.000000 8 N 7.022586 2.251759 0.000000 9 N 7.588299 10.907405 12.993752 0.000000 10 C 3.203601 2.955887 4.401568 10.335898 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571681 2.419928 3.593915 10.417869 1.543447 13 C 4.634501 3.282764 4.147008 11.753349 1.526402 14 C 2.980108 5.376521 6.881289 10.009049 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073999 4.243040 12.870088 2.558148 17 C 5.433192 3.603213 4.520617 12.107340 2.540244 18 C 1.375602 6.059650 7.810444 6.845168 4.387779 19 C 6.825219 4.961066 4.703910 14.153533 3.846275 20 C 6.768043 4.570373 4.956950 13.451831 3.829383 21 C 6.077094 2.197288 1.320604 12.465394 3.520355 22 C 2.309027 6.450717 7.899287 7.753629 4.738973 23 C 7.344329 5.143726 5.022607 14.391893 4.310510 24 C 2.447715 6.828979 8.740621 5.378871 5.501708 25 C 6.504355 1.320374 1.351967 12.056230 4.057658 26 C 3.733667 7.964335 9.783079 4.820105 6.772574 27 C 2.818810 6.726098 8.820944 4.821162 5.583838 28 C 4.864075 8.859515 10.766897 3.501709 7.874921 29 C 4.200172 7.760674 9.897534 3.502327 6.874996 30 C 5.054679 8.772006 10.823389 2.586346 7.923609 31 C 6.447316 9.923532 12.000330 1.159432 9.242814 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009280 2.714333 4.196646 9.447870 2.149971 34 H 3.970112 3.295145 3.911263 11.019828 2.194021 35 H 2.724924 5.315169 7.083206 9.201414 2.808496 36 H 4.012179 5.451106 6.766313 10.954644 2.749904 37 H 3.220526 6.383692 7.831300 10.052195 3.485320 38 H 3.785396 2.023709 4.124756 9.701128 1.926958 39 H 5.190211 3.553062 4.895183 11.388039 2.706831 40 H 7.567108 5.763451 5.184498 15.004695 4.704684 41 H 7.498281 5.178855 5.597473 13.841096 4.699171 42 H 6.380129 3.221573 2.148081 13.023957 3.914670 43 H 3.348277 7.279876 8.623241 7.724595 5.746875 44 H 7.235151 2.096529 2.143890 12.302863 4.891475 45 H 4.094128 8.310524 9.963969 5.620195 7.047803 46 H 2.436318 6.033319 8.186711 5.638310 4.822919 47 H 5.827644 9.779003 11.618087 3.482617 8.843536 48 H 4.826863 7.952537 10.154534 3.483842 7.215666 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394546 5.859304 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535118 6.990653 5.288243 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638943 8.275039 6.577952 4.716044 27 C 5.190248 5.836581 7.009405 5.292768 4.106865 28 C 7.333150 7.781370 9.375354 7.636066 5.959616 29 C 6.548327 7.106747 8.274719 6.556242 5.488581 30 C 7.509683 7.990269 9.379760 7.630766 6.286760 31 C 8.881304 9.318985 10.677032 8.928592 7.695300 32 H 1.090549 2.804207 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756033 6.230381 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211872 7.010413 45 H 6.334660 6.777486 8.535789 6.905197 4.843903 46 H 4.534673 5.273740 6.173938 4.508222 3.698186 47 H 8.271242 8.664140 10.352613 8.618352 6.853759 48 H 7.007783 7.566735 8.529110 6.864913 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183935 6.830065 4.136325 4.805884 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524542 4.140077 7.341902 5.119409 4.771195 26 C 9.088656 9.062317 2.503127 10.449567 10.429620 27 C 8.083603 7.493230 2.473752 9.371941 8.858378 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398919 8.655101 3.749947 10.668668 10.007279 30 C 10.423449 9.872592 4.258851 11.734932 11.240860 31 C 11.765858 11.086580 5.685746 13.061312 12.442738 32 H 2.761965 3.826880 4.305871 3.979017 4.792618 33 H 4.117499 4.453789 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389062 2.933425 5.317398 4.164089 3.785491 37 H 4.564714 4.566465 4.301987 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695146 7.058885 4.013356 5.210056 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653831 8.080505 5.858779 5.166827 45 H 9.207569 9.450937 2.733346 10.575036 10.795981 46 H 7.326662 6.542207 2.658614 8.566877 7.892357 47 H 11.205721 11.074150 4.641507 12.567282 12.451737 48 H 9.739380 8.740296 4.614599 10.950945 10.054606 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761884 8.799299 0.000000 24 C 7.886272 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205127 8.112667 0.000000 26 C 8.909300 3.020019 11.032710 1.398887 9.209009 27 C 8.119628 3.764360 9.686118 1.398585 8.008314 28 C 9.988967 4.399600 12.127849 2.417355 10.085512 29 C 9.289106 4.943649 10.911627 2.417915 8.997938 30 C 10.165453 5.203435 12.077604 2.792527 9.993164 31 C 11.419126 6.606939 13.342023 4.219440 11.104210 32 H 4.767975 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088962 4.650600 3.879576 34 H 2.642878 4.400804 5.188585 5.927325 4.126346 35 H 6.314423 4.843177 5.707566 4.821363 6.492529 36 H 5.973641 5.788564 4.300933 6.341782 6.424284 37 H 6.864325 4.693497 5.911396 5.330641 7.509960 38 H 3.744679 5.588620 5.044689 5.591320 3.222821 39 H 4.670508 7.182328 3.363508 7.316373 4.219313 40 H 4.586926 8.499823 2.156208 9.956158 5.816188 41 H 5.637992 9.353353 2.136689 9.739549 5.280768 42 H 1.077129 6.817868 4.894069 8.228485 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730905 8.723095 1.077017 45 H 9.006357 2.722203 11.278180 2.156294 9.524906 46 H 7.535360 4.024988 8.783389 2.139035 7.321093 47 H 10.824895 5.058448 13.115066 3.397051 10.979409 48 H 9.656331 5.881784 11.060914 3.397835 9.150949 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699340 4.992747 6.805586 6.223991 7.036289 34 H 6.921585 6.437976 8.156843 7.749727 8.526907 35 H 6.170793 4.572749 7.095830 5.753421 6.921184 36 H 7.649785 6.266591 8.689794 7.495018 8.626086 37 H 6.513930 5.464341 7.587813 6.704114 7.674501 38 H 6.889914 5.285941 7.752683 6.363140 7.526839 39 H 8.694262 6.918770 9.574093 7.988499 9.264278 40 H 11.120962 10.205862 12.350388 11.529928 12.542399 41 H 11.113010 9.383749 12.036152 10.452878 11.739906 42 H 9.186284 8.616946 10.345260 9.841821 10.648098 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822302 8.478681 10.597176 9.359989 10.388472 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353798 3.321063 0.000000 34 H 9.896301 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972056 2.479232 4.892863 4.822441 1.768374 38 H 8.698494 4.021748 2.540861 3.480893 3.450642 39 H 10.410068 4.273448 4.487585 4.651952 3.447232 40 H 13.895265 4.515573 6.118433 4.701898 6.463241 41 H 12.877276 5.761168 6.552452 6.205404 5.490122 42 H 11.948006 4.685824 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594616 5.160999 5.901274 44 H 11.411818 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863933 6.895704 6.655769 46 H 4.585742 5.542423 4.546483 5.975076 3.686244 47 H 2.666960 8.938337 7.671300 8.973342 8.122374 48 H 2.667270 8.012596 6.738400 8.308588 5.950994 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338020 4.228544 43 H 6.830615 5.666812 6.563645 8.233911 9.337641 44 H 7.101283 8.264535 3.740179 4.576372 6.584161 45 H 7.984615 6.762883 7.384477 9.194496 11.159273 46 H 5.409894 4.812773 4.422546 5.913469 9.450817 47 H 9.684518 8.516949 8.763527 10.624102 13.250552 48 H 7.715680 7.083176 6.482964 7.969874 11.868064 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392202 7.464403 0.000000 44 H 5.476645 4.155445 9.289776 0.000000 45 H 11.552514 9.163651 2.249084 10.215554 0.000000 46 H 8.370974 8.092503 4.774352 7.764017 4.281442 47 H 13.082160 11.136259 4.693237 11.498779 2.449257 48 H 10.394269 10.294792 6.323543 9.404046 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254424909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856215970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000681 -0.000003318 -0.000002059 2 9 0.000000396 -0.000003536 -0.000000916 3 9 0.000000175 -0.000000195 -0.000000689 4 8 -0.000000218 0.000001401 0.000000628 5 7 -0.000000793 -0.000001781 0.000003136 6 7 0.000000283 0.000000173 -0.000001429 7 7 -0.000000867 -0.000000267 0.000003973 8 7 -0.000001123 -0.000002455 0.000005281 9 7 -0.000000444 0.000005191 0.000000606 10 6 0.000000007 -0.000000351 -0.000000002 11 6 0.000000464 -0.000000660 -0.000001931 12 6 -0.000000212 -0.000001908 0.000001341 13 6 0.000000040 -0.000000313 -0.000000163 14 6 0.000000708 0.000001027 -0.000003196 15 6 0.000000525 -0.000001053 -0.000001779 16 6 0.000000231 -0.000001890 -0.000000691 17 6 -0.000000062 0.000001350 0.000000106 18 6 0.000000290 -0.000000607 -0.000001338 19 6 0.000000331 -0.000001903 -0.000000807 20 6 -0.000000067 0.000001411 -0.000000098 21 6 -0.000000663 -0.000003077 0.000003670 22 6 0.000000499 -0.000002507 -0.000001589 23 6 0.000000127 -0.000000235 -0.000000489 24 6 0.000000243 0.000000636 -0.000000944 25 6 -0.000001203 -0.000000554 0.000005186 26 6 0.000000240 -0.000000047 -0.000000938 27 6 -0.000000004 0.000002508 -0.000000522 28 6 0.000000067 0.000001120 -0.000000550 29 6 -0.000000174 0.000003677 -0.000000099 30 6 -0.000000159 0.000002996 -0.000000156 31 6 -0.000000210 0.000004242 0.000000237 32 1 0.000000695 -0.000001901 -0.000002481 33 1 -0.000000312 -0.000001667 0.000001685 34 1 -0.000000008 -0.000003284 0.000000759 35 1 0.000000516 0.000002256 -0.000002664 36 1 0.000000724 0.000001328 -0.000003311 37 1 0.000001046 0.000000737 -0.000004561 38 1 -0.000000530 0.000001459 0.000001921 39 1 -0.000000229 0.000002611 0.000000403 40 1 0.000000442 -0.000003180 -0.000001161 41 1 -0.000000172 0.000002699 0.000000116 42 1 -0.000000482 -0.000004370 0.000003018 43 1 0.000000576 -0.000003419 -0.000001674 44 1 -0.000001526 0.000000394 0.000006303 45 1 0.000000386 -0.000001485 -0.000001311 46 1 -0.000000045 0.000003010 -0.000000457 47 1 0.000000125 0.000000604 -0.000000602 48 1 -0.000000315 0.000005132 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000026 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= 1.18D-11 DEPred=-3.57D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00121 0.00244 0.00329 0.00358 0.00624 Eigenvalues --- 0.00775 0.00981 0.01392 0.01430 0.01596 Eigenvalues --- 0.01708 0.01862 0.01937 0.02111 0.02121 Eigenvalues --- 0.02180 0.02186 0.02192 0.02225 0.02232 Eigenvalues --- 0.02233 0.02247 0.02256 0.02268 0.02285 Eigenvalues --- 0.02296 0.02316 0.02321 0.02333 0.02429 Eigenvalues --- 0.02512 0.02540 0.03204 0.03414 0.04039 Eigenvalues --- 0.04940 0.05177 0.05335 0.05519 0.05669 Eigenvalues --- 0.05745 0.05871 0.05965 0.06310 0.06587 Eigenvalues --- 0.07732 0.08148 0.08611 0.09279 0.12449 Eigenvalues --- 0.14919 0.15366 0.15582 0.15933 0.15980 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16021 0.16053 0.16065 0.16748 0.17057 Eigenvalues --- 0.17882 0.19500 0.20273 0.22007 0.22053 Eigenvalues --- 0.22639 0.23050 0.23266 0.23922 0.24097 Eigenvalues --- 0.24159 0.24544 0.24730 0.25004 0.25050 Eigenvalues --- 0.25116 0.25630 0.25886 0.26967 0.27792 Eigenvalues --- 0.28598 0.29184 0.29651 0.30310 0.31664 Eigenvalues --- 0.32997 0.33546 0.34000 0.34786 0.34970 Eigenvalues --- 0.34989 0.35045 0.35187 0.35378 0.35781 Eigenvalues --- 0.35929 0.35934 0.35971 0.36023 0.36073 Eigenvalues --- 0.36156 0.36301 0.36428 0.36504 0.36579 Eigenvalues --- 0.37156 0.41328 0.42163 0.42925 0.43295 Eigenvalues --- 0.43591 0.44539 0.46036 0.46055 0.47071 Eigenvalues --- 0.47193 0.47441 0.48071 0.48233 0.48366 Eigenvalues --- 0.48639 0.49818 0.50191 0.50600 0.52597 Eigenvalues --- 0.53524 0.53718 0.55992 0.57399 0.61424 Eigenvalues --- 0.64746 0.65371 1.28270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.23375508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73170 0.26830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 -0.00000 2.65671 R6 1.83605 0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 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-0.00000 0.00000 0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 -0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.748276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570506 2.601822 2 9 0 -3.556455 -0.945756 1.733658 3 9 0 -6.924675 -0.955656 -1.506386 4 8 0 -0.782367 0.315546 -1.214384 5 7 0 -2.183189 1.986169 0.810098 6 7 0 1.563176 -1.044157 0.236814 7 7 0 -1.974622 2.727569 -0.298786 8 7 0 -3.796975 3.457336 0.804342 9 7 0 8.658704 0.774873 -1.744829 10 6 0 -1.502785 -0.184662 -0.115630 11 6 0 -0.864156 -1.546702 0.272600 12 6 0 -1.375818 0.813211 1.054992 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773672 -2.474249 -0.935796 15 6 0 0.491473 -1.365344 0.888591 16 6 0 -3.929329 -0.768456 0.445787 17 6 0 -3.407585 -0.220038 -1.795905 18 6 0 2.655856 -0.935373 1.065366 19 6 0 -5.260857 -0.963155 0.138693 20 6 0 -4.734912 -0.405260 -2.157411 21 6 0 -3.278564 2.424594 1.443630 22 6 0 2.396177 -1.184061 2.385800 23 6 0 -5.638403 -0.773935 -1.178605 24 6 0 3.952385 -0.572936 0.483676 25 6 0 -2.967410 3.596913 -0.254033 26 6 0 5.120585 -0.540760 1.252543 27 6 0 4.028788 -0.250280 -0.875035 28 6 0 6.331269 -0.193771 0.685550 29 6 0 5.234912 0.097386 -1.453359 30 6 0 6.394919 0.127963 -0.674329 31 6 0 7.643809 0.485043 -1.264967 32 1 0 -1.519385 -1.987157 1.024911 33 1 0 -0.332470 1.112527 1.137382 34 1 0 -1.699288 0.378651 1.995719 35 1 0 -0.097710 -2.051128 -1.674384 36 1 0 -1.754211 -2.608776 -1.389375 37 1 0 -0.395090 -3.448619 -0.632400 38 1 0 -1.020620 1.253162 -1.304471 39 1 0 -2.679144 0.062821 -2.540886 40 1 0 -5.972219 -1.247823 0.898227 41 1 0 -5.068746 -0.268241 -3.174902 42 1 0 -3.646975 1.972244 2.349091 43 1 0 3.070681 -1.162170 3.224198 44 1 0 -3.088512 4.355634 -1.008779 45 1 0 5.089018 -0.794082 2.302677 46 1 0 3.126110 -0.275674 -1.466805 47 1 0 7.228942 -0.172654 1.286110 48 1 0 5.285614 0.346095 -2.503491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522101 4.239976 6.279265 0.000000 5 N 4.942338 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334872 8.665460 3.075116 4.852503 7 N 5.854577 4.486240 6.287088 2.842120 1.350110 8 N 7.009106 4.506517 5.881877 4.799370 2.183729 9 N 9.329630 12.816808 15.680985 9.467110 11.204532 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.544997 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148031 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248162 9.919723 4.310850 5.658350 19 C 6.518450 2.334353 2.339794 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586538 21 C 5.786241 3.394201 5.781247 4.212377 1.339189 22 C 1.710787 5.992988 10.103443 5.031231 5.788246 23 C 7.460360 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621295 11.064234 5.107904 6.655888 25 C 6.973537 4.993369 6.160700 4.057592 2.083716 26 C 4.694501 8.699800 12.364147 6.454753 7.741205 27 C 4.962212 8.051390 10.994295 4.856185 6.813959 28 C 6.065377 9.971515 13.457530 7.380581 8.789975 29 C 6.276754 9.409217 12.205215 6.025973 7.982416 30 C 6.749416 10.294714 13.389479 7.200020 8.901707 31 C 8.172472 11.682673 14.641538 8.428032 10.155253 32 H 2.789561 2.395098 6.057114 3.295463 4.034117 33 H 3.240575 3.871196 7.397572 2.523566 2.072565 34 H 3.183489 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979912 6.916339 2.506293 5.178961 36 H 4.821520 3.970776 5.429568 3.086546 5.112262 37 H 3.909511 4.675124 7.043735 3.828528 5.900425 38 H 5.132732 4.527243 6.306942 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895424 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749472 5.411933 42 H 5.647361 2.983567 5.846419 4.863022 2.123997 43 H 2.443171 6.796137 11.060209 6.060580 6.583546 44 H 7.927242 5.987042 6.570659 4.656489 3.121264 45 H 4.424296 8.665506 12.604122 6.933553 7.927331 46 H 4.889412 7.439668 10.073839 3.960991 6.203940 47 H 6.763422 10.822328 14.447700 8.406658 9.668264 48 H 7.096961 9.889616 12.319900 6.203477 8.333831 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588299 10.907414 12.993761 0.000000 10 C 3.203602 2.955887 4.401568 10.335902 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571683 2.419928 3.593915 10.417874 1.543447 13 C 4.634501 3.282763 4.147008 11.753352 1.526402 14 C 2.980107 5.376521 6.881289 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503390 4.073998 4.243041 12.870091 2.558148 17 C 5.433193 3.603212 4.520618 12.107344 2.540244 18 C 1.375602 6.059652 7.810445 6.845168 4.387780 19 C 6.825220 4.961066 4.703911 14.153536 3.846275 20 C 6.768043 4.570373 4.956950 13.451835 3.829383 21 C 6.077096 2.197288 1.320604 12.465401 3.520355 22 C 2.309027 6.450716 7.899285 7.753629 4.738972 23 C 7.344330 5.143725 5.022608 14.391897 4.310510 24 C 2.447715 6.828982 8.740624 5.378872 5.501710 25 C 6.504357 1.320374 1.351967 12.056239 4.057658 26 C 3.733667 7.964331 9.783074 4.820106 6.772573 27 C 2.818810 6.726112 8.820957 4.821162 5.583843 28 C 4.864075 8.859513 10.766895 3.501709 7.874921 29 C 4.200173 7.760689 9.897548 3.502327 6.875001 30 C 5.054679 8.772013 10.823396 2.586346 7.923611 31 C 6.447316 9.923540 12.000337 1.159432 9.242817 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009283 2.714333 4.196646 9.447876 2.149971 34 H 3.970114 3.295145 3.911263 11.019832 2.194021 35 H 2.724924 5.315169 7.083207 9.201414 2.808496 36 H 4.012179 5.451106 6.766313 10.954644 2.749904 37 H 3.220525 6.383692 7.831300 10.052192 3.485320 38 H 3.785398 2.023709 4.124757 9.701134 1.926958 39 H 5.190212 3.553062 4.895184 11.388043 2.706831 40 H 7.567108 5.763451 5.184499 15.004697 4.704684 41 H 7.498282 5.178854 5.597473 13.841100 4.699171 42 H 6.380131 3.221573 2.148080 13.023963 3.914670 43 H 3.348277 7.279875 8.623239 7.724595 5.746874 44 H 7.235153 2.096529 2.143890 12.302874 4.891476 45 H 4.094128 8.310514 9.963956 5.620195 7.047799 46 H 2.436317 6.033341 8.186732 5.638310 4.822928 47 H 5.827645 9.778998 11.618080 3.482617 8.843534 48 H 4.826863 7.952558 10.154556 3.483842 7.215674 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394547 5.859304 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470804 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918521 5.535120 6.990655 5.288243 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638939 8.275038 6.577954 4.716045 27 C 5.190248 5.836590 7.009410 5.292764 4.106865 28 C 7.333150 7.781368 9.375354 7.636068 5.959616 29 C 6.548328 7.106756 8.274724 6.556239 5.488581 30 C 7.509684 7.990273 9.379763 7.630765 6.286761 31 C 8.881304 9.318990 10.677035 8.928592 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513557 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334661 6.777478 8.535786 6.905201 4.843903 46 H 4.534674 5.273754 6.173945 4.508215 3.698186 47 H 8.271243 8.664136 10.352612 8.618355 6.853760 48 H 7.007784 7.566748 8.529117 6.864908 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183935 6.830066 4.136326 4.805884 22 C 6.629359 7.218009 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712988 1.466531 9.227953 9.081442 25 C 4.524542 4.140077 7.341903 5.119409 4.771195 26 C 9.088655 9.062317 2.503127 10.449566 10.429620 27 C 8.083607 7.493234 2.473752 9.371944 8.858382 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398924 8.655105 3.749947 10.668672 10.007284 30 C 10.423451 9.872595 4.258852 11.734934 11.240863 31 C 11.765860 11.086584 5.685746 13.061315 12.442741 32 H 2.761965 3.826881 4.305870 3.979017 4.792618 33 H 4.117499 4.453789 3.623419 5.440114 5.704457 34 H 2.948088 4.201562 4.643220 4.234827 5.203654 35 H 4.563078 3.784565 4.041443 5.579340 4.944273 36 H 3.389062 2.933426 5.317398 4.164089 3.785491 37 H 4.564714 4.566465 4.301987 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695146 7.058885 4.013357 5.210057 43 H 7.541533 8.249665 2.209994 8.886759 9.511146 44 H 5.392498 4.653831 8.080506 5.858779 5.166827 45 H 9.207566 9.450934 2.733346 10.575033 10.795979 46 H 7.326668 6.542214 2.658614 8.566882 7.892363 47 H 11.205720 11.074149 4.641507 12.567281 12.451737 48 H 9.739386 8.740303 4.614599 10.950951 10.054613 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886275 2.532456 9.735851 0.000000 25 C 2.086434 7.654704 5.205127 8.112670 0.000000 26 C 8.909296 3.020018 11.032710 1.398887 9.209005 27 C 8.119640 3.764361 9.686122 1.398585 8.008328 28 C 9.988965 4.399600 12.127849 2.417356 10.085511 29 C 9.289119 4.943650 10.911631 2.417915 8.997953 30 C 10.165458 5.203435 12.077606 2.792527 9.993171 31 C 11.419133 6.606940 13.342026 4.219441 11.104219 32 H 4.767975 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778674 6.088962 4.650602 3.879576 34 H 2.642877 4.400802 5.188585 5.927327 4.126346 35 H 6.314423 4.843178 5.707566 4.821363 6.492530 36 H 5.973642 5.788564 4.300933 6.341782 6.424285 37 H 6.864325 4.693498 5.911397 5.330640 7.509961 38 H 3.744680 5.588619 5.044689 5.591323 3.222822 39 H 4.670508 7.182328 3.363508 7.316375 4.219313 40 H 4.586926 8.499823 2.156208 9.956158 5.816188 41 H 5.637992 9.353352 2.136689 9.739550 5.280768 42 H 1.077129 6.817866 4.894070 8.228487 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438335 44 H 3.127194 8.502541 5.730904 8.723099 1.077017 45 H 9.006346 2.722202 11.278178 2.156294 9.524895 46 H 7.535379 4.024989 8.783394 2.139035 7.321115 47 H 10.824888 5.058447 13.115066 3.397051 10.979402 48 H 9.656349 5.881785 11.060920 3.397835 9.150972 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699336 4.992758 6.805585 6.224001 7.036293 34 H 6.921582 6.437984 8.156841 7.749735 8.526910 35 H 6.170795 4.572745 7.095832 5.753418 6.921183 36 H 7.649787 6.266588 8.689796 7.495015 8.626086 37 H 6.513934 5.464334 7.587815 6.704107 7.674498 38 H 6.889912 5.285951 7.752682 6.363150 7.526844 39 H 8.694262 6.918775 9.574094 7.988504 9.264281 40 H 11.120961 10.205865 12.350388 11.529932 12.542401 41 H 11.113010 9.383753 12.036153 10.452883 11.739909 42 H 9.186279 8.616957 10.345257 9.841831 10.648102 43 H 2.911302 4.307345 4.244286 5.305649 5.283324 44 H 9.822298 8.478696 10.597175 9.360006 10.388480 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353804 3.321063 0.000000 34 H 9.896305 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972053 2.479232 4.892863 4.822441 1.768374 38 H 8.698500 4.021748 2.540861 3.480893 3.450642 39 H 10.410072 4.273448 4.487585 4.651951 3.447232 40 H 13.895267 4.515572 6.118433 4.701898 6.463241 41 H 12.877280 5.761169 6.552452 6.205404 5.490122 42 H 11.948012 4.685824 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594615 5.160997 5.901275 44 H 11.411828 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863923 6.895696 6.655774 46 H 4.585742 5.542422 4.546500 5.975088 3.686236 47 H 2.666960 8.938338 7.671295 8.973337 8.122378 48 H 2.667271 8.012596 6.738415 8.308598 5.950989 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338021 4.228546 43 H 6.830615 5.666813 6.563644 8.233911 9.337640 44 H 7.101283 8.264536 3.740180 4.576371 6.584161 45 H 7.984619 6.762891 7.384470 9.194494 11.159270 46 H 5.409888 4.812760 4.422563 5.913476 9.450822 47 H 9.684521 8.516954 8.763524 10.624101 13.250551 48 H 7.715676 7.083166 6.482978 7.969882 11.868069 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392202 7.464400 0.000000 44 H 5.476645 4.155445 9.289775 0.000000 45 H 11.552512 9.163639 2.249082 10.215542 0.000000 46 H 8.370980 8.092520 4.774354 7.764041 4.281443 47 H 13.082160 11.136252 4.693236 11.498773 2.449257 48 H 10.394276 10.294808 6.323544 9.404071 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253093580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854884653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2372 713. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 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 0.000000714 -0.000003332 -0.000002041 2 9 0.000000391 -0.000003516 -0.000000952 3 9 0.000000153 -0.000000193 -0.000000701 4 8 -0.000000209 0.000001396 0.000000617 5 7 -0.000001064 -0.000001723 0.000003331 6 7 0.000000260 0.000000188 -0.000001447 7 7 -0.000000745 -0.000000303 0.000003942 8 7 -0.000001141 -0.000002564 0.000005493 9 7 -0.000000537 0.000005180 0.000000644 10 6 -0.000000038 -0.000000359 0.000000025 11 6 0.000000424 -0.000000660 -0.000001953 12 6 -0.000000208 -0.000001909 0.000001332 13 6 -0.000000000 -0.000000338 -0.000000118 14 6 0.000000709 0.000001037 -0.000003200 15 6 0.000000587 -0.000001033 -0.000001792 16 6 0.000000230 -0.000001879 -0.000000748 17 6 0.000000003 0.000001341 0.000000167 18 6 0.000000217 -0.000000641 -0.000001360 19 6 0.000000389 -0.000001886 -0.000000794 20 6 -0.000000089 0.000001409 -0.000000138 21 6 -0.000000540 -0.000003139 0.000003606 22 6 0.000000480 -0.000002511 -0.000001523 23 6 0.000000126 -0.000000251 -0.000000414 24 6 0.000000304 0.000000650 -0.000000965 25 6 -0.000001205 -0.000000498 0.000005035 26 6 0.000000215 -0.000000096 -0.000000907 27 6 -0.000000026 0.000002535 -0.000000519 28 6 0.000000054 0.000001051 -0.000000413 29 6 -0.000000301 0.000003715 -0.000000154 30 6 -0.000000277 0.000002982 -0.000000149 31 6 0.000000111 0.000004320 0.000000097 32 1 0.000000704 -0.000001902 -0.000002479 33 1 -0.000000305 -0.000001672 0.000001684 34 1 0.000000003 -0.000003265 0.000000734 35 1 0.000000512 0.000002249 -0.000002657 36 1 0.000000732 0.000001329 -0.000003308 37 1 0.000001046 0.000000733 -0.000004560 38 1 -0.000000531 0.000001466 0.000001906 39 1 -0.000000224 0.000002608 0.000000384 40 1 0.000000443 -0.000003170 -0.000001173 41 1 -0.000000175 0.000002696 0.000000097 42 1 -0.000000448 -0.000004311 0.000002922 43 1 0.000000570 -0.000003420 -0.000001686 44 1 -0.000001533 0.000000422 0.000006276 45 1 0.000000399 -0.000001523 -0.000001340 46 1 -0.000000046 0.000003044 -0.000000440 47 1 0.000000172 0.000000570 -0.000000605 48 1 -0.000000305 0.000005179 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000061 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= -3.64D-12 DEPred=-3.75D-12 R= 9.71D-01 Trust test= 9.71D-01 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00123 0.00247 0.00329 0.00391 0.00616 Eigenvalues --- 0.00776 0.00981 0.01389 0.01435 0.01596 Eigenvalues --- 0.01708 0.01863 0.01938 0.02111 0.02122 Eigenvalues --- 0.02180 0.02187 0.02190 0.02225 0.02232 Eigenvalues --- 0.02234 0.02248 0.02256 0.02271 0.02285 Eigenvalues --- 0.02296 0.02316 0.02321 0.02333 0.02431 Eigenvalues --- 0.02512 0.02540 0.03207 0.03400 0.04024 Eigenvalues --- 0.04941 0.05183 0.05318 0.05526 0.05668 Eigenvalues --- 0.05745 0.05899 0.05966 0.06282 0.06561 Eigenvalues --- 0.07736 0.08120 0.08561 0.09257 0.12427 Eigenvalues --- 0.14880 0.15371 0.15572 0.15949 0.15978 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16023 0.16055 0.16066 0.16746 0.17052 Eigenvalues --- 0.17853 0.19495 0.20151 0.21997 0.22058 Eigenvalues --- 0.22648 0.23011 0.23258 0.23907 0.24106 Eigenvalues --- 0.24194 0.24543 0.24731 0.25000 0.25046 Eigenvalues --- 0.25114 0.25648 0.25883 0.26973 0.27755 Eigenvalues --- 0.28581 0.29275 0.29651 0.30311 0.31608 Eigenvalues --- 0.32997 0.33535 0.34036 0.34782 0.34970 Eigenvalues --- 0.34989 0.35047 0.35197 0.35377 0.35790 Eigenvalues --- 0.35930 0.35934 0.35970 0.36023 0.36074 Eigenvalues --- 0.36158 0.36319 0.36422 0.36504 0.36580 Eigenvalues --- 0.37303 0.41342 0.42166 0.42925 0.43289 Eigenvalues --- 0.43614 0.44518 0.46001 0.46089 0.46987 Eigenvalues --- 0.47188 0.47436 0.48087 0.48278 0.48382 Eigenvalues --- 0.48663 0.49860 0.50166 0.50762 0.52637 Eigenvalues --- 0.53532 0.53740 0.56031 0.57440 0.61374 Eigenvalues --- 0.64714 0.65375 1.28290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.40220027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32762 0.67238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 -0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 -0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 -0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 -0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 -0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 -0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 -0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 -0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 0.00000 1.55986 A2 1.86519 0.00000 -0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 -0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 -0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 0.00000 1.89713 A11 1.92970 0.00000 -0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 -0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 -0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 0.00000 0.00000 1.92872 A22 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 -0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 -0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 -0.00000 -0.00000 0.00000 0.00000 2.13875 A28 2.11071 0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 -0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 -0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 0.00000 -0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 0.00000 2.11757 A38 2.17888 0.00000 -0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 -0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 0.00000 2.04805 A41 2.15987 0.00000 -0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 -0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 -0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 -0.00000 0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 -0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 -0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 -0.00000 0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 -0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 0.00000 -0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 -0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 0.00000 2.12465 A64 2.08363 -0.00000 -0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 -0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 -0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 -0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 -0.00000 0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 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3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.585018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570504 2.601824 2 9 0 -3.556456 -0.945753 1.733659 3 9 0 -6.924675 -0.955658 -1.506387 4 8 0 -0.782367 0.315546 -1.214384 5 7 0 -2.183190 1.986170 0.810096 6 7 0 1.563176 -1.044156 0.236815 7 7 0 -1.974623 2.727570 -0.298788 8 7 0 -3.796976 3.457336 0.804339 9 7 0 8.658703 0.774873 -1.744831 10 6 0 -1.502785 -0.184662 -0.115629 11 6 0 -0.864156 -1.546701 0.272601 12 6 0 -1.375818 0.813212 1.054992 13 6 0 -2.968340 -0.395539 -0.486549 14 6 0 -0.773672 -2.474249 -0.935794 15 6 0 0.491473 -1.365343 0.888592 16 6 0 -3.929329 -0.768455 0.445788 17 6 0 -3.407584 -0.220039 -1.795906 18 6 0 2.655856 -0.935372 1.065367 19 6 0 -5.260857 -0.963154 0.138693 20 6 0 -4.734911 -0.405262 -2.157412 21 6 0 -3.278565 2.424595 1.443629 22 6 0 2.396177 -1.184060 2.385801 23 6 0 -5.638403 -0.773936 -1.178605 24 6 0 3.952385 -0.572936 0.483676 25 6 0 -2.967411 3.596912 -0.254035 26 6 0 5.120587 -0.540769 1.252541 27 6 0 4.028786 -0.250271 -0.875032 28 6 0 6.331271 -0.193780 0.685548 29 6 0 5.234910 0.097395 -1.453357 30 6 0 6.394919 0.127963 -0.674329 31 6 0 7.643809 0.485043 -1.264967 32 1 0 -1.519385 -1.987156 1.024913 33 1 0 -0.332470 1.112529 1.137381 34 1 0 -1.699288 0.378652 1.995719 35 1 0 -0.097709 -2.051129 -1.674382 36 1 0 -1.754210 -2.608777 -1.389372 37 1 0 -0.395090 -3.448619 -0.632397 38 1 0 -1.020620 1.253161 -1.304472 39 1 0 -2.679143 0.062818 -2.540886 40 1 0 -5.972219 -1.247822 0.898227 41 1 0 -5.068744 -0.268245 -3.174903 42 1 0 -3.646976 1.972244 2.349089 43 1 0 3.070682 -1.162169 3.224199 44 1 0 -3.088514 4.355633 -1.008782 45 1 0 5.089021 -0.794098 2.302674 46 1 0 3.126107 -0.275659 -1.466801 47 1 0 7.228946 -0.172670 1.286106 48 1 0 5.285611 0.346110 -2.503487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522102 4.239976 6.279265 0.000000 5 N 4.942339 3.366749 6.041699 2.975199 0.000000 6 N 2.557715 5.334872 8.665460 3.075116 4.852503 7 N 5.854579 4.486238 6.287088 2.842121 1.350110 8 N 7.009107 4.506515 5.881876 4.799371 2.183728 9 N 9.329630 12.816807 15.680984 9.467109 11.204532 10 C 3.788359 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.544998 2.882660 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148031 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248163 9.919722 4.310851 5.658351 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586538 21 C 5.786241 3.394199 5.781247 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621295 11.064234 5.107904 6.655889 25 C 6.973538 4.993367 6.160699 4.057593 2.083716 26 C 4.694501 8.699802 12.364148 6.454755 7.741210 27 C 4.962212 8.051389 10.994293 4.856182 6.813954 28 C 6.065377 9.971516 13.457531 7.380582 8.789979 29 C 6.276754 9.409216 12.205213 6.025971 7.982412 30 C 6.749416 10.294714 13.389478 7.200019 8.901708 31 C 8.172472 11.682673 14.641537 8.428032 10.155253 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240576 3.871196 7.397572 2.523566 2.072565 34 H 3.183490 2.296040 6.430381 3.339085 2.055231 35 H 4.384615 4.979912 6.916338 2.506293 5.178962 36 H 4.821520 3.970776 5.429567 3.086546 5.112262 37 H 3.909510 4.675124 7.043734 3.828528 5.900425 38 H 5.132733 4.527243 6.306941 0.971598 2.521958 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749472 5.411934 42 H 5.647362 2.983565 5.846419 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060581 6.583547 44 H 7.927244 5.987040 6.570659 4.656489 3.121264 45 H 4.424296 8.665509 12.604124 6.933556 7.927340 46 H 4.889411 7.439664 10.073836 3.960985 6.203931 47 H 6.763423 10.822331 14.447701 8.406660 9.668271 48 H 7.096961 9.889613 12.319897 6.203473 8.333824 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588299 10.907415 12.993761 0.000000 10 C 3.203602 2.955887 4.401568 10.335901 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571683 2.419928 3.593915 10.417874 1.543447 13 C 4.634501 3.282763 4.147007 11.753352 1.526402 14 C 2.980107 5.376521 6.881289 10.009048 2.538993 15 C 1.294806 4.923763 6.454156 8.844155 2.525775 16 C 5.503390 4.073998 4.243039 12.870091 2.558148 17 C 5.433192 3.603212 4.520618 12.107343 2.540244 18 C 1.375602 6.059653 7.810446 6.845168 4.387780 19 C 6.825219 4.961065 4.703909 14.153535 3.846275 20 C 6.768043 4.570373 4.956950 13.451834 3.829383 21 C 6.077095 2.197288 1.320604 12.465401 3.520355 22 C 2.309027 6.450718 7.899287 7.753630 4.738972 23 C 7.344329 5.143725 5.022607 14.391896 4.310510 24 C 2.447715 6.828984 8.740625 5.378872 5.501710 25 C 6.504358 1.320374 1.351967 12.056240 4.057658 26 C 3.733667 7.964337 9.783080 4.820106 6.772575 27 C 2.818810 6.726107 8.820952 4.821162 5.583841 28 C 4.864075 8.859519 10.766901 3.501709 7.874922 29 C 4.200173 7.760684 9.897544 3.502327 6.874999 30 C 5.054679 8.772013 10.823397 2.586346 7.923611 31 C 6.447316 9.923540 12.000338 1.159432 9.242817 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009283 2.714333 4.196646 9.447875 2.149971 34 H 3.970113 3.295145 3.911262 11.019831 2.194021 35 H 2.724924 5.315170 7.083207 9.201413 2.808496 36 H 4.012179 5.451106 6.766313 10.954643 2.749904 37 H 3.220525 6.383693 7.831300 10.052192 3.485320 38 H 3.785398 2.023710 4.124758 9.701133 1.926958 39 H 5.190211 3.553063 4.895185 11.388042 2.706831 40 H 7.567108 5.763450 5.184497 15.004697 4.704684 41 H 7.498282 5.178855 5.597474 13.841099 4.699171 42 H 6.380130 3.221573 2.148080 13.023964 3.914669 43 H 3.348277 7.279876 8.623240 7.724595 5.746875 44 H 7.235154 2.096529 2.143890 12.302875 4.891476 45 H 4.094128 8.310524 9.963967 5.620195 7.047802 46 H 2.436318 6.033331 8.186722 5.638310 4.822923 47 H 5.827645 9.779006 11.618089 3.482617 8.843536 48 H 4.826864 7.952549 10.154547 3.483842 7.215671 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870410 18 C 3.659602 4.394547 5.859304 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804969 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431469 5.994565 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049415 5.067310 2.784127 5.159034 6.496033 24 C 4.918520 5.535121 6.990655 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638943 8.275039 6.577952 4.716045 27 C 5.190248 5.836586 7.009408 5.292766 4.106865 28 C 7.333150 7.781371 9.375355 7.636066 5.959616 29 C 6.548328 7.106753 8.274722 6.556240 5.488581 30 C 7.509684 7.990273 9.379762 7.630765 6.286760 31 C 8.881304 9.318990 10.677034 8.928591 7.695300 32 H 1.090549 2.804207 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193993 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154904 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756034 6.230380 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334661 6.777485 8.535788 6.905198 4.843903 46 H 4.534674 5.273747 6.173941 4.508219 3.698186 47 H 8.271242 8.664141 10.352614 8.618352 6.853760 48 H 7.007784 7.566742 8.529114 6.864910 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183936 6.830066 4.136325 4.805885 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712988 1.466531 9.227953 9.081441 25 C 4.524541 4.140077 7.341904 5.119408 4.771195 26 C 9.088657 9.062318 2.503127 10.449567 10.429620 27 C 8.083606 7.493232 2.473752 9.371943 8.858380 28 C 10.279477 10.050054 3.768673 11.630495 11.427490 29 C 9.398922 8.655103 3.749947 10.668670 10.007282 30 C 10.423451 9.872594 4.258852 11.734933 11.240862 31 C 11.765860 11.086583 5.685746 13.061314 12.442740 32 H 2.761965 3.826880 4.305870 3.979017 4.792618 33 H 4.117499 4.453789 3.623420 5.440114 5.704457 34 H 2.948089 4.201562 4.643220 4.234828 5.203655 35 H 4.563078 3.784565 4.041442 5.579339 4.944273 36 H 3.389062 2.933425 5.317397 4.164088 3.785490 37 H 4.564713 4.566465 4.301986 5.517953 5.515590 38 H 3.951067 2.847705 4.891042 4.997438 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695146 7.058886 4.013356 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392497 4.653832 8.080508 5.858778 5.166827 45 H 9.207569 9.450936 2.733346 10.575035 10.795980 46 H 7.326665 6.542210 2.658614 8.566879 7.892359 47 H 11.205722 11.074150 4.641508 12.567283 12.451738 48 H 9.739384 8.740299 4.614599 10.950948 10.054609 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886276 2.532457 9.735851 0.000000 25 C 2.086434 7.654705 5.205127 8.112672 0.000000 26 C 8.909301 3.020018 11.032711 1.398887 9.209012 27 C 8.119635 3.764360 9.686120 1.398585 8.008323 28 C 9.988970 4.399600 12.127850 2.417356 10.085517 29 C 9.289114 4.943649 10.911629 2.417915 8.997948 30 C 10.165459 5.203435 12.077605 2.792527 9.993172 31 C 11.419133 6.606940 13.342025 4.219441 11.104220 32 H 4.767974 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088962 4.650603 3.879576 34 H 2.642877 4.400803 5.188586 5.927327 4.126346 35 H 6.314423 4.843177 5.707565 4.821363 6.492530 36 H 5.973641 5.788564 4.300932 6.341782 6.424285 37 H 6.864325 4.693498 5.911396 5.330639 7.509961 38 H 3.744680 5.588620 5.044689 5.591323 3.222822 39 H 4.670509 7.182328 3.363508 7.316374 4.219314 40 H 4.586925 8.499823 2.156208 9.956158 5.816187 41 H 5.637993 9.353352 2.136689 9.739549 5.280768 42 H 1.077129 6.817867 4.894070 8.228487 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730904 8.723101 1.077017 45 H 9.006355 2.722203 11.278179 2.156294 9.524906 46 H 7.535369 4.024988 8.783391 2.139035 7.321105 47 H 10.824896 5.058448 13.115067 3.397051 10.979412 48 H 9.656341 5.881785 11.060917 3.397835 9.150963 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699341 4.992753 6.805589 6.223997 7.036293 34 H 6.921585 6.437980 8.156844 7.749731 8.526909 35 H 6.170793 4.572747 7.095830 5.753419 6.921183 36 H 7.649785 6.266590 8.689794 7.495016 8.626085 37 H 6.513930 5.464337 7.587812 6.704110 7.674498 38 H 6.889915 5.285947 7.752685 6.363146 7.526844 39 H 8.694263 6.918772 9.574094 7.988501 9.264280 40 H 11.120962 10.205864 12.350389 11.529930 12.542401 41 H 11.113011 9.383751 12.036153 10.452880 11.739908 42 H 9.186284 8.616952 10.345262 9.841827 10.648103 43 H 2.911302 4.307344 4.244286 5.305649 5.283324 44 H 9.822305 8.478691 10.597181 9.360002 10.388482 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353804 3.321063 0.000000 34 H 9.896304 2.563567 1.772995 0.000000 35 H 8.156647 3.051466 4.239087 4.683859 0.000000 36 H 9.894946 2.504063 4.717409 4.515152 1.770931 37 H 8.972053 2.479232 4.892863 4.822441 1.768374 38 H 8.698499 4.021748 2.540861 3.480893 3.450642 39 H 10.410071 4.273448 4.487585 4.651952 3.447232 40 H 13.895266 4.515572 6.118433 4.701899 6.463241 41 H 12.877278 5.761168 6.552452 6.205405 5.490121 42 H 11.948012 4.685823 3.632258 2.541239 6.706202 43 H 6.616601 5.156178 4.594617 5.160998 5.901275 44 H 11.411829 6.843175 4.766499 5.174297 7.101728 45 H 4.570690 6.835722 5.863932 6.895701 6.655770 46 H 4.585743 5.542423 4.546491 5.975081 3.686241 47 H 2.666960 8.938337 7.671301 8.973341 8.122375 48 H 2.667271 8.012596 6.738408 8.308593 5.950992 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603197 2.386699 0.000000 40 H 4.987675 6.187946 5.968679 4.938585 0.000000 41 H 4.433097 6.198561 4.711740 2.494348 4.285583 42 H 6.208415 6.989262 4.556681 5.338021 4.228544 43 H 6.830615 5.666812 6.563645 8.233911 9.337641 44 H 7.101284 8.264536 3.740180 4.576373 6.584159 45 H 7.984616 6.762884 7.384476 9.194496 11.159273 46 H 5.409892 4.812767 4.422554 5.913472 9.450819 47 H 9.684519 8.516949 8.763528 10.624102 13.250553 48 H 7.715678 7.083171 6.482972 7.969878 11.868066 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392202 7.464402 0.000000 44 H 5.476646 4.155445 9.289777 0.000000 45 H 11.552513 9.163648 2.249084 10.215554 0.000000 46 H 8.370977 8.092511 4.774353 7.764030 4.281442 47 H 13.082160 11.136259 4.693236 11.498783 2.449257 48 H 10.394272 10.294801 6.323543 9.404062 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253224055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855015122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000624 -0.000003327 -0.000002102 2 9 0.000000402 -0.000003550 -0.000000875 3 9 0.000000178 -0.000000195 -0.000000678 4 8 -0.000000218 0.000001428 0.000000614 5 7 -0.000000367 -0.000001918 0.000002848 6 7 0.000000380 0.000000181 -0.000001353 7 7 -0.000001057 -0.000000189 0.000004053 8 7 -0.000001099 -0.000002175 0.000004943 9 7 -0.000000336 0.000005229 0.000000555 10 6 0.000000040 -0.000000329 -0.000000017 11 6 0.000000516 -0.000000645 -0.000001897 12 6 -0.000000227 -0.000001891 0.000001355 13 6 0.000000105 -0.000000278 -0.000000256 14 6 0.000000708 0.000001019 -0.000003194 15 6 0.000000401 -0.000001085 -0.000001753 16 6 0.000000259 -0.000001900 -0.000000565 17 6 -0.000000128 0.000001347 0.000000025 18 6 0.000000426 -0.000000572 -0.000001322 19 6 0.000000227 -0.000001918 -0.000000820 20 6 -0.000000035 0.000001409 -0.000000061 21 6 -0.000000780 -0.000002992 0.000003685 22 6 0.000000552 -0.000002484 -0.000001738 23 6 0.000000152 -0.000000209 -0.000000596 24 6 0.000000132 0.000000603 -0.000000909 25 6 -0.000001238 -0.000000702 0.000005398 26 6 0.000000237 -0.000000037 -0.000001011 27 6 -0.000000007 0.000002497 -0.000000452 28 6 0.000000100 0.000001148 -0.000000668 29 6 -0.000000085 0.000003693 -0.000000060 30 6 -0.000000059 0.000003010 -0.000000123 31 6 -0.000000498 0.000004155 0.000000367 32 1 0.000000679 -0.000001906 -0.000002477 33 1 -0.000000321 -0.000001674 0.000001682 34 1 -0.000000027 -0.000003310 0.000000807 35 1 0.000000522 0.000002263 -0.000002672 36 1 0.000000711 0.000001327 -0.000003319 37 1 0.000001046 0.000000735 -0.000004560 38 1 -0.000000537 0.000001433 0.000001937 39 1 -0.000000240 0.000002600 0.000000426 40 1 0.000000430 -0.000003183 -0.000001138 41 1 -0.000000162 0.000002693 0.000000147 42 1 -0.000000562 -0.000004474 0.000003225 43 1 0.000000579 -0.000003418 -0.000001667 44 1 -0.000001516 0.000000334 0.000006360 45 1 0.000000385 -0.000001501 -0.000001293 46 1 -0.000000049 0.000003022 -0.000000470 47 1 0.000000082 0.000000590 -0.000000621 48 1 -0.000000328 0.000005144 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001891 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 0.000000032 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 45 DE= 5.00D-12 DEPred=-5.59D-12 R=-8.96D-01 Trust test=-8.96D-01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00124 0.00247 0.00333 0.00353 0.00621 Eigenvalues --- 0.00777 0.00982 0.01388 0.01432 0.01596 Eigenvalues --- 0.01709 0.01863 0.01938 0.02110 0.02122 Eigenvalues --- 0.02179 0.02186 0.02191 0.02225 0.02232 Eigenvalues --- 0.02233 0.02247 0.02256 0.02268 0.02285 Eigenvalues --- 0.02296 0.02316 0.02321 0.02333 0.02429 Eigenvalues --- 0.02512 0.02540 0.03209 0.03409 0.04034 Eigenvalues --- 0.04939 0.05181 0.05328 0.05519 0.05669 Eigenvalues --- 0.05745 0.05872 0.05964 0.06304 0.06573 Eigenvalues --- 0.07736 0.08144 0.08600 0.09271 0.12428 Eigenvalues --- 0.14892 0.15367 0.15574 0.15925 0.15979 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16021 0.16054 0.16067 0.16744 0.17050 Eigenvalues --- 0.17876 0.19512 0.20260 0.21990 0.22054 Eigenvalues --- 0.22643 0.23022 0.23254 0.23909 0.24095 Eigenvalues --- 0.24165 0.24547 0.24728 0.25005 0.25049 Eigenvalues --- 0.25113 0.25644 0.25888 0.26994 0.27781 Eigenvalues --- 0.28590 0.29188 0.29670 0.30316 0.31664 Eigenvalues --- 0.32996 0.33567 0.34000 0.34786 0.34971 Eigenvalues --- 0.34991 0.35051 0.35198 0.35374 0.35782 Eigenvalues --- 0.35928 0.35934 0.35971 0.36022 0.36073 Eigenvalues --- 0.36155 0.36310 0.36438 0.36503 0.36585 Eigenvalues --- 0.37132 0.41307 0.42166 0.42928 0.43312 Eigenvalues --- 0.43606 0.44522 0.46010 0.46063 0.47055 Eigenvalues --- 0.47192 0.47458 0.48094 0.48288 0.48397 Eigenvalues --- 0.48652 0.49827 0.50218 0.50546 0.52538 Eigenvalues --- 0.53527 0.53716 0.56002 0.57400 0.61361 Eigenvalues --- 0.64820 0.65379 1.28228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.38035101D-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: 0.89276 0.10724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -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=-4.241356D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570510 2.601823 2 9 0 -3.556455 -0.945753 1.733659 3 9 0 -6.924676 -0.955654 -1.506384 4 8 0 -0.782367 0.315543 -1.214385 5 7 0 -2.183187 1.986169 0.810095 6 7 0 1.563175 -1.044158 0.236815 7 7 0 -1.974619 2.727568 -0.298790 8 7 0 -3.796971 3.457338 0.804338 9 7 0 8.658700 0.774881 -1.744828 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546703 0.272601 12 6 0 -1.375816 0.813211 1.054991 13 6 0 -2.968340 -0.395539 -0.486549 14 6 0 -0.773674 -2.474252 -0.935794 15 6 0 0.491473 -1.365346 0.888592 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407585 -0.220040 -1.795905 18 6 0 2.655855 -0.935374 1.065367 19 6 0 -5.260858 -0.963152 0.138695 20 6 0 -4.734912 -0.405262 -2.157411 21 6 0 -3.278560 2.424597 1.443627 22 6 0 2.396177 -1.184064 2.385801 23 6 0 -5.638404 -0.773934 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967406 3.596912 -0.254037 26 6 0 5.120586 -0.540767 1.252542 27 6 0 4.028785 -0.250271 -0.875032 28 6 0 6.331269 -0.193776 0.685549 29 6 0 5.234909 0.097397 -1.453356 30 6 0 6.394917 0.127967 -0.674328 31 6 0 7.643806 0.485049 -1.264965 32 1 0 -1.519386 -1.987158 1.024912 33 1 0 -0.332468 1.112526 1.137379 34 1 0 -1.699286 0.378652 1.995718 35 1 0 -0.097710 -2.051132 -1.674382 36 1 0 -1.754212 -2.608779 -1.389373 37 1 0 -0.395092 -3.448622 -0.632397 38 1 0 -1.020619 1.253158 -1.304474 39 1 0 -2.679144 0.062817 -2.540886 40 1 0 -5.972219 -1.247819 0.898229 41 1 0 -5.068746 -0.268244 -3.174902 42 1 0 -3.646972 1.972247 2.349089 43 1 0 3.070681 -1.162174 3.224198 44 1 0 -3.088507 4.355633 -1.008784 45 1 0 5.089020 -0.794096 2.302675 46 1 0 3.126106 -0.275661 -1.466801 47 1 0 7.228943 -0.172665 1.286108 48 1 0 5.285609 0.346112 -2.503486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942340 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852500 7 N 5.854580 4.486239 6.287088 2.842120 1.350110 8 N 7.009108 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816805 15.680983 9.467107 11.204524 10 C 3.788359 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545000 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741676 3.627361 18 C 2.533882 6.248162 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786243 3.394201 5.781248 4.212377 1.339189 22 C 1.710787 5.992988 10.103443 5.031232 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064233 5.107903 6.655884 25 C 6.973539 4.993368 6.160700 4.057592 2.083716 26 C 4.694501 8.699800 12.364147 6.454753 7.741205 27 C 4.962212 8.051387 10.994293 4.856180 6.813949 28 C 6.065377 9.971514 13.457530 7.380580 8.789973 29 C 6.276754 9.409214 12.205213 6.025969 7.982406 30 C 6.749415 10.294712 13.389478 7.200017 8.901701 31 C 8.172471 11.682671 14.641536 8.428029 10.155246 32 H 2.789561 2.395099 6.057114 3.295463 4.034117 33 H 3.240577 3.871196 7.397572 2.523566 2.072565 34 H 3.183491 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979913 6.916340 2.506293 5.178961 36 H 4.821519 3.970777 5.429568 3.086545 5.112262 37 H 3.909509 4.675125 7.043735 3.828528 5.900425 38 H 5.132734 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411934 42 H 5.647363 2.983567 5.846420 4.863022 2.123997 43 H 2.443171 6.796137 11.060209 6.060581 6.583546 44 H 7.927245 5.987041 6.570659 4.656488 3.121264 45 H 4.424296 8.665507 12.604123 6.933555 7.927336 46 H 4.889411 7.439663 10.073836 3.960984 6.203927 47 H 6.763423 10.822329 14.447700 8.406658 9.668265 48 H 7.096961 9.889612 12.319897 6.203470 8.333817 6 7 8 9 10 6 N 0.000000 7 N 5.198921 0.000000 8 N 7.022586 2.251759 0.000000 9 N 7.588299 10.907406 12.993751 0.000000 10 C 3.203601 2.955887 4.401568 10.335899 0.000000 11 C 2.479067 4.452977 5.824480 10.007227 1.553615 12 C 3.571680 2.419928 3.593915 10.417868 1.543447 13 C 4.634501 3.282763 4.147008 11.753350 1.526402 14 C 2.980108 5.376521 6.881289 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870089 2.558148 17 C 5.433192 3.603212 4.520619 12.107341 2.540244 18 C 1.375602 6.059650 7.810443 6.845168 4.387779 19 C 6.825219 4.961065 4.703911 14.153534 3.846275 20 C 6.768043 4.570373 4.956951 13.451833 3.829383 21 C 6.077093 2.197288 1.320604 12.465392 3.520355 22 C 2.309027 6.450717 7.899286 7.753629 4.738972 23 C 7.344329 5.143725 5.022608 14.391895 4.310510 24 C 2.447715 6.828979 8.740620 5.378871 5.501708 25 C 6.504355 1.320374 1.351967 12.056229 4.057658 26 C 3.733667 7.964331 9.783074 4.820105 6.772573 27 C 2.818810 6.726101 8.820947 4.821162 5.583839 28 C 4.864075 8.859512 10.766893 3.501709 7.874921 29 C 4.200172 7.760677 9.897536 3.502327 6.874997 30 C 5.054679 8.772006 10.823388 2.586346 7.923609 31 C 6.447316 9.923532 12.000329 1.159432 9.242814 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009280 2.714333 4.196646 9.447869 2.149971 34 H 3.970112 3.295145 3.911263 11.019826 2.194021 35 H 2.724925 5.315169 7.083207 9.201415 2.808496 36 H 4.012180 5.451105 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831300 10.052196 3.485320 38 H 3.785396 2.023709 4.124757 9.701128 1.926958 39 H 5.190211 3.553062 4.895185 11.388040 2.706831 40 H 7.567108 5.763450 5.184498 15.004695 4.704684 41 H 7.498282 5.178854 5.597475 13.841098 4.699171 42 H 6.380128 3.221573 2.148080 13.023955 3.914670 43 H 3.348277 7.279876 8.623239 7.724595 5.746875 44 H 7.235151 2.096529 2.143890 12.302863 4.891475 45 H 4.094128 8.310519 9.963961 5.620195 7.047801 46 H 2.436318 6.033326 8.186717 5.638310 4.822921 47 H 5.827645 9.778999 11.618081 3.482617 8.843534 48 H 4.826863 7.952542 10.154540 3.483841 7.215669 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394545 5.859304 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470804 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159035 6.496033 24 C 4.918520 5.535117 6.990654 5.288244 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638940 8.275038 6.577953 4.716045 27 C 5.190248 5.836582 7.009407 5.292768 4.106865 28 C 7.333150 7.781367 9.375354 7.636068 5.959616 29 C 6.548328 7.106749 8.274720 6.556242 5.488581 30 C 7.509684 7.990269 9.379761 7.630767 6.286760 31 C 8.881304 9.318984 10.677032 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756035 6.230382 5.513557 43 H 4.933836 5.327189 7.129316 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334661 6.777481 8.535787 6.905199 4.843903 46 H 4.534673 5.273744 6.173940 4.508220 3.698186 47 H 8.271242 8.664136 10.352612 8.618354 6.853760 48 H 7.007784 7.566738 8.529113 6.864912 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183936 6.830064 4.136326 4.805885 22 C 6.629359 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081441 25 C 4.524542 4.140077 7.341901 5.119409 4.771195 26 C 9.088655 9.062317 2.503127 10.449566 10.429620 27 C 8.083605 7.493231 2.473752 9.371942 8.858380 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398921 8.655102 3.749947 10.668669 10.007281 30 C 10.423449 9.872593 4.258851 11.734932 11.240861 31 C 11.765858 11.086581 5.685746 13.061313 12.442739 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623417 5.440114 5.704457 34 H 2.948088 4.201562 4.643218 4.234827 5.203655 35 H 4.563079 3.784566 4.041443 5.579341 4.944274 36 H 3.389063 2.933425 5.317398 4.164090 3.785491 37 H 4.564714 4.566465 4.301988 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348690 4.695147 7.058883 4.013358 5.210058 43 H 7.541533 8.249666 2.209994 8.886759 9.511147 44 H 5.392497 4.653832 8.080505 5.858778 5.166827 45 H 9.207568 9.450936 2.733346 10.575034 10.795980 46 H 7.326664 6.542210 2.658614 8.566879 7.892359 47 H 11.205720 11.074149 4.641507 12.567281 12.451737 48 H 9.739382 8.740298 4.614599 10.950947 10.054609 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886271 2.532456 9.735851 0.000000 25 C 2.086434 7.654704 5.205127 8.112666 0.000000 26 C 8.909296 3.020018 11.032710 1.398887 9.209005 27 C 8.119630 3.764360 9.686120 1.398585 8.008317 28 C 9.988963 4.399600 12.127849 2.417355 10.085509 29 C 9.289108 4.943649 10.911628 2.417915 8.997941 30 C 10.165452 5.203435 12.077604 2.792527 9.993163 31 C 11.419125 6.606939 13.342024 4.219440 11.104210 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650599 3.879576 34 H 2.642878 4.400802 5.188585 5.927324 4.126346 35 H 6.314423 4.843177 5.707567 4.821364 6.492530 36 H 5.973642 5.788564 4.300933 6.341783 6.424285 37 H 6.864325 4.693498 5.911397 5.330642 7.509961 38 H 3.744680 5.588620 5.044688 5.591321 3.222821 39 H 4.670509 7.182328 3.363508 7.316374 4.219314 40 H 4.586926 8.499823 2.156208 9.956158 5.816188 41 H 5.637993 9.353353 2.136689 9.739549 5.280769 42 H 1.077129 6.817866 4.894070 8.228483 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438336 44 H 3.127194 8.502541 5.730904 8.723095 1.077017 45 H 9.006350 2.722203 11.278179 2.156294 9.524900 46 H 7.535365 4.024988 8.783391 2.139035 7.321100 47 H 10.824889 5.058447 13.115066 3.397051 10.979403 48 H 9.656335 5.881784 11.060916 3.397835 9.150955 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699336 4.992749 6.805583 6.223992 7.036288 34 H 6.921582 6.437977 8.156840 7.749728 8.526905 35 H 6.170794 4.572748 7.095831 5.753421 6.921184 36 H 7.649786 6.266591 8.689795 7.495018 8.626087 37 H 6.513933 5.464340 7.587815 6.704113 7.674502 38 H 6.889913 5.285944 7.752681 6.363142 7.526840 39 H 8.694262 6.918772 9.574094 7.988501 9.264279 40 H 11.120961 10.205863 12.350387 11.529930 12.542399 41 H 11.113011 9.383751 12.036152 10.452880 11.739907 42 H 9.186279 8.616948 10.345256 9.841822 10.648096 43 H 2.911302 4.307344 4.244286 5.305649 5.283324 44 H 9.822298 8.478685 10.597173 9.359993 10.388472 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353797 3.321063 0.000000 34 H 9.896300 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894948 2.504063 4.717409 4.515152 1.770931 37 H 8.972057 2.479232 4.892862 4.822441 1.768374 38 H 8.698495 4.021748 2.540861 3.480893 3.450642 39 H 10.410070 4.273448 4.487585 4.651952 3.447232 40 H 13.895265 4.515573 6.118433 4.701898 6.463242 41 H 12.877278 5.761168 6.552452 6.205404 5.490122 42 H 11.948004 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594616 5.160998 5.901275 44 H 11.411818 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863927 6.895698 6.655771 46 H 4.585742 5.542423 4.546487 5.975079 3.686242 47 H 2.666960 8.938337 7.671296 8.973337 8.122376 48 H 2.667270 8.012596 6.738403 8.308590 5.950993 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052688 4.603197 2.386699 0.000000 40 H 4.987677 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208417 6.989264 4.556680 5.338022 4.228546 43 H 6.830615 5.666812 6.563645 8.233911 9.337640 44 H 7.101283 8.264535 3.740179 4.576373 6.584160 45 H 7.984617 6.762887 7.384474 9.194496 11.159271 46 H 5.409893 4.812770 4.422552 5.913472 9.450819 47 H 9.684520 8.516953 8.763525 10.624102 13.250551 48 H 7.715679 7.083174 6.482968 7.969877 11.868066 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392202 7.464401 0.000000 44 H 5.476646 4.155445 9.289776 0.000000 45 H 11.552513 9.163643 2.249083 10.215548 0.000000 46 H 8.370977 8.092508 4.774353 7.764024 4.281442 47 H 13.082160 11.136252 4.693236 11.498774 2.449257 48 H 10.394272 10.294795 6.323543 9.404053 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254276380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856067450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 1 cycles NFock= 1 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 0.000000658 -0.000003279 -0.000002044 2 9 0.000000382 -0.000003538 -0.000000938 3 9 0.000000172 -0.000000240 -0.000000711 4 8 -0.000000213 0.000001432 0.000000628 5 7 -0.000000629 -0.000001814 0.000003035 6 7 0.000000340 0.000000116 -0.000001434 7 7 -0.000000871 -0.000000128 0.000004093 8 7 -0.000001144 -0.000002444 0.000005093 9 7 -0.000000363 0.000005082 0.000000570 10 6 0.000000008 -0.000000332 -0.000000011 11 6 0.000000506 -0.000000682 -0.000001923 12 6 -0.000000227 -0.000001859 0.000001353 13 6 0.000000035 -0.000000294 -0.000000178 14 6 0.000000709 0.000001033 -0.000003205 15 6 0.000000468 -0.000001016 -0.000001755 16 6 0.000000271 -0.000001898 -0.000000636 17 6 -0.000000077 0.000001385 0.000000105 18 6 0.000000340 -0.000000620 -0.000001325 19 6 0.000000318 -0.000001950 -0.000000819 20 6 -0.000000049 0.000001420 -0.000000096 21 6 -0.000000724 -0.000003113 0.000003668 22 6 0.000000505 -0.000002450 -0.000001650 23 6 0.000000133 -0.000000226 -0.000000499 24 6 0.000000156 0.000000642 -0.000000926 25 6 -0.000001258 -0.000000607 0.000005285 26 6 0.000000257 -0.000000043 -0.000000954 27 6 -0.000000010 0.000002554 -0.000000500 28 6 0.000000100 0.000001088 -0.000000615 29 6 -0.000000146 0.000003692 -0.000000088 30 6 -0.000000096 0.000002995 -0.000000141 31 6 -0.000000358 0.000004284 0.000000290 32 1 0.000000689 -0.000001907 -0.000002480 33 1 -0.000000318 -0.000001661 0.000001689 34 1 -0.000000009 -0.000003297 0.000000762 35 1 0.000000513 0.000002265 -0.000002666 36 1 0.000000720 0.000001324 -0.000003313 37 1 0.000001054 0.000000732 -0.000004562 38 1 -0.000000534 0.000001447 0.000001925 39 1 -0.000000228 0.000002629 0.000000412 40 1 0.000000439 -0.000003199 -0.000001160 41 1 -0.000000170 0.000002700 0.000000117 42 1 -0.000000507 -0.000004424 0.000003072 43 1 0.000000571 -0.000003419 -0.000001667 44 1 -0.000001524 0.000000379 0.000006322 45 1 0.000000385 -0.000001509 -0.000001302 46 1 -0.000000053 0.000003045 -0.000000455 47 1 0.000000107 0.000000559 -0.000000613 48 1 -0.000000327 0.000005143 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006322 RMS 0.000001891 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 0.000000100 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 Trust test= 0.00D+00 RLast= 6.48D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00075 0.00177 0.00313 0.00443 0.00620 Eigenvalues --- 0.00784 0.00976 0.01401 0.01473 0.01592 Eigenvalues --- 0.01726 0.01872 0.01975 0.02121 0.02141 Eigenvalues --- 0.02180 0.02188 0.02195 0.02229 0.02231 Eigenvalues --- 0.02243 0.02250 0.02256 0.02270 0.02286 Eigenvalues --- 0.02295 0.02316 0.02321 0.02334 0.02489 Eigenvalues --- 0.02537 0.02677 0.03207 0.03490 0.04035 Eigenvalues --- 0.04936 0.05235 0.05332 0.05553 0.05670 Eigenvalues --- 0.05750 0.05959 0.06024 0.06462 0.06704 Eigenvalues --- 0.07779 0.08173 0.08656 0.09298 0.12773 Eigenvalues --- 0.14959 0.15361 0.15606 0.15955 0.15979 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16023 0.16056 0.16070 0.16858 0.17416 Eigenvalues --- 0.17835 0.19425 0.20223 0.22052 0.22129 Eigenvalues --- 0.22621 0.23102 0.23366 0.23934 0.24130 Eigenvalues --- 0.24208 0.24542 0.24739 0.24987 0.25049 Eigenvalues --- 0.25125 0.25631 0.25913 0.27030 0.27784 Eigenvalues --- 0.28748 0.29379 0.29712 0.30397 0.31640 Eigenvalues --- 0.33050 0.33582 0.34055 0.34854 0.34974 Eigenvalues --- 0.35002 0.35053 0.35206 0.35384 0.35800 Eigenvalues --- 0.35930 0.35938 0.35976 0.36023 0.36073 Eigenvalues --- 0.36159 0.36320 0.36442 0.36507 0.36585 Eigenvalues --- 0.37588 0.41400 0.42186 0.42932 0.43293 Eigenvalues --- 0.43648 0.44553 0.46046 0.46110 0.47176 Eigenvalues --- 0.47345 0.47484 0.48091 0.48310 0.48378 Eigenvalues --- 0.48688 0.49990 0.50257 0.51155 0.52574 Eigenvalues --- 0.53537 0.53750 0.56080 0.57466 0.61378 Eigenvalues --- 0.64824 0.65395 1.28252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.71169769D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04693 0.95307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 -0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 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-0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 -0.00000 0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 -0.00000 0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 -0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 -0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 -0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 0.00000 -0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 -0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 -0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 -0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 -0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 -0.00000 0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A34 1.89818 0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 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0.00000 1.92634 A55 2.14117 -0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 -0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 -0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 -0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 -0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 -0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 -0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 -0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 -0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 -0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 -0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 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0.00000 -0.80783 D7 1.31515 0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 -0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 -0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 -0.00000 -0.00000 -0.00000 -1.01275 D11 1.06231 -0.00000 -0.00000 -0.00000 -0.00000 1.06231 D12 3.13015 -0.00000 -0.00000 -0.00000 -0.00000 3.13015 D13 1.96865 -0.00000 -0.00000 -0.00000 -0.00000 1.96865 D14 -2.23947 -0.00000 -0.00000 -0.00000 -0.00000 -2.23947 D15 -0.17163 -0.00000 -0.00000 -0.00000 -0.00000 -0.17163 D16 -0.02124 0.00000 -0.00000 0.00000 0.00000 -0.02124 D17 3.12625 -0.00000 -0.00000 0.00000 0.00000 3.12625 D18 -3.01556 0.00000 0.00000 0.00000 0.00000 -3.01556 D19 0.13193 0.00000 0.00000 0.00000 0.00000 0.13193 D20 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13062 0.00000 0.00000 -0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D23 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13845 D24 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 0.00000 -0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 -0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92047 -0.00000 -0.00000 -0.00000 -0.00000 -0.92047 D31 1.23290 -0.00000 -0.00000 -0.00000 -0.00000 1.23290 D32 -3.00053 -0.00000 -0.00000 -0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 -0.00000 -0.00000 -0.00000 -2.98168 D34 -0.82831 -0.00000 -0.00000 -0.00000 -0.00000 -0.82831 D35 1.22144 -0.00000 -0.00000 -0.00000 -0.00000 1.22144 D36 1.17438 -0.00000 -0.00000 -0.00000 -0.00000 1.17438 D37 -2.95544 -0.00000 -0.00000 -0.00000 -0.00000 -2.95544 D38 -0.90568 -0.00000 -0.00000 -0.00000 -0.00000 -0.90569 D39 1.28834 0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 -0.00000 0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 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3.13600 D78 -0.00262 0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 -0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 -0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D82 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D83 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 -0.00000 -0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13841 -0.00000 -0.00000 -0.00000 -0.00000 -3.13841 D87 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D88 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.05887 0.00000 0.00000 -0.00001 -0.00001 -3.05887 D90 0.08253 0.00000 0.00000 -0.00001 -0.00001 0.08252 D91 0.08576 0.00000 0.00000 -0.00001 -0.00001 0.08575 D92 -3.05603 -0.00000 0.00000 -0.00001 -0.00001 -3.05604 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 -0.00000 -0.00000 -0.00000 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-0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.972609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570498 2.601824 2 9 0 -3.556457 -0.945762 1.733656 3 9 0 -6.924673 -0.955659 -1.506393 4 8 0 -0.782367 0.315552 -1.214379 5 7 0 -2.183194 1.986169 0.810102 6 7 0 1.563178 -1.044155 0.236814 7 7 0 -1.974625 2.727572 -0.298780 8 7 0 -3.796983 3.457332 0.804343 9 7 0 8.658707 0.774860 -1.744835 10 6 0 -1.502786 -0.184660 -0.115627 11 6 0 -0.864155 -1.546699 0.272601 12 6 0 -1.375822 0.813212 1.054997 13 6 0 -2.968340 -0.395537 -0.486549 14 6 0 -0.773671 -2.474245 -0.935796 15 6 0 0.491474 -1.365341 0.888592 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407583 -0.220034 -1.795905 18 6 0 2.655857 -0.935369 1.065366 19 6 0 -5.260857 -0.963159 0.138689 20 6 0 -4.734909 -0.405257 -2.157413 21 6 0 -3.278572 2.424591 1.443632 22 6 0 2.396178 -1.184054 2.385801 23 6 0 -5.638402 -0.773936 -1.178609 24 6 0 3.952387 -0.572936 0.483675 25 6 0 -2.967415 3.596913 -0.254028 26 6 0 5.120586 -0.540755 1.252543 27 6 0 4.028791 -0.250287 -0.875037 28 6 0 6.331271 -0.193770 0.685548 29 6 0 5.234915 0.097376 -1.453363 30 6 0 6.394922 0.127957 -0.674332 31 6 0 7.643812 0.485033 -1.264971 32 1 0 -1.519383 -1.987156 1.024912 33 1 0 -0.332474 1.112529 1.137388 34 1 0 -1.699293 0.378649 1.995722 35 1 0 -0.097709 -2.051122 -1.674384 36 1 0 -1.754209 -2.608774 -1.389374 37 1 0 -0.395086 -3.448615 -0.632401 38 1 0 -1.020620 1.253167 -1.304465 39 1 0 -2.679142 0.062828 -2.540884 40 1 0 -5.972219 -1.247831 0.898221 41 1 0 -5.068742 -0.268236 -3.174904 42 1 0 -3.646985 1.972238 2.349091 43 1 0 3.070682 -1.162162 3.224198 44 1 0 -3.088516 4.355635 -1.008773 45 1 0 5.089018 -0.794071 2.302679 46 1 0 3.126113 -0.275685 -1.466808 47 1 0 7.228943 -0.172650 1.286110 48 1 0 5.285618 0.346078 -2.503496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522098 4.239977 6.279265 0.000000 5 N 4.942334 3.366752 6.041698 2.975198 0.000000 6 N 2.557715 5.334874 8.665461 3.075117 4.852507 7 N 5.854573 4.486242 6.287089 2.842120 1.350110 8 N 7.009103 4.506519 5.881873 4.799369 2.183729 9 N 9.329630 12.816812 15.680985 9.467113 11.204544 10 C 3.788356 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544994 2.882662 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823169 14 C 3.953964 4.148028 6.361330 2.803685 4.993016 15 C 1.743805 4.156432 7.804039 2.978348 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248165 9.919723 4.310850 5.658353 19 C 6.518452 2.334353 2.339794 4.850028 4.315245 20 C 7.350029 4.101380 2.349859 4.126920 4.586536 21 C 5.786239 3.394202 5.781244 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031228 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621298 11.064234 5.107905 6.655894 25 C 6.973533 4.993370 6.160699 4.057591 2.083716 26 C 4.694501 8.699804 12.364147 6.454752 7.741209 27 C 4.962212 8.051394 10.994295 4.856188 6.813970 28 C 6.065377 9.971519 13.457530 7.380581 8.789980 29 C 6.276754 9.409222 12.205215 6.025977 7.982428 30 C 6.749416 10.294718 13.389479 7.200022 8.901717 31 C 8.172472 11.682678 14.641537 8.428035 10.155264 32 H 2.789562 2.395097 6.057115 3.295463 4.034117 33 H 3.240570 3.871197 7.397571 2.523566 2.072565 34 H 3.183487 2.296041 6.430380 3.339085 2.055231 35 H 4.384617 4.979909 6.916335 2.506293 5.178961 36 H 4.821521 3.970772 5.429565 3.086548 5.112262 37 H 3.909513 4.675122 7.043734 3.828529 5.900425 38 H 5.132728 4.527244 6.306942 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328356 3.895422 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749471 5.411932 42 H 5.647361 2.983568 5.846415 4.863020 2.123997 43 H 2.443171 6.796140 11.060210 6.060577 6.583545 44 H 7.927238 5.987044 6.570659 4.656487 3.121264 45 H 4.424296 8.665508 12.604122 6.933550 7.927332 46 H 4.889412 7.439672 10.073839 3.960997 6.203954 47 H 6.763422 10.822332 14.447700 8.406657 9.668269 48 H 7.096961 9.889621 12.319900 6.203482 8.333846 6 7 8 9 10 6 N 0.000000 7 N 5.198926 0.000000 8 N 7.022592 2.251759 0.000000 9 N 7.588299 10.907425 12.993775 0.000000 10 C 3.203604 2.955887 4.401567 10.335905 0.000000 11 C 2.479067 4.452978 5.824479 10.007227 1.553616 12 C 3.571687 2.419928 3.593915 10.417883 1.543447 13 C 4.634502 3.282764 4.147006 11.753355 1.526402 14 C 2.980106 5.376521 6.881287 10.009045 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525774 16 C 5.503391 4.074000 4.243040 12.870094 2.558148 17 C 5.433193 3.603211 4.520613 12.107344 2.540244 18 C 1.375602 6.059653 7.810449 6.845168 4.387781 19 C 6.825221 4.961068 4.703910 14.153538 3.846275 20 C 6.768043 4.570373 4.956945 13.451835 3.829383 21 C 6.077100 2.197288 1.320604 12.465415 3.520354 22 C 2.309027 6.450714 7.899286 7.753629 4.738971 23 C 7.344330 5.143726 5.022604 14.391897 4.310510 24 C 2.447715 6.828987 8.740631 5.378872 5.501712 25 C 6.504361 1.320374 1.351967 12.056252 4.057657 26 C 3.733668 7.964332 9.783079 4.820105 6.772574 27 C 2.818810 6.726122 8.820969 4.821162 5.583847 28 C 4.864075 8.859517 10.766902 3.501709 7.874923 29 C 4.200172 7.760700 9.897562 3.502327 6.875005 30 C 5.054679 8.772021 10.823407 2.586346 7.923615 31 C 6.447316 9.923549 12.000351 1.159432 9.242820 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009289 2.714332 4.196647 9.447887 2.149971 34 H 3.970119 3.295145 3.911263 11.019842 2.194021 35 H 2.724923 5.315169 7.083205 9.201411 2.808495 36 H 4.012178 5.451107 6.766311 10.954641 2.749904 37 H 3.220521 6.383692 7.831299 10.052185 3.485320 38 H 3.785399 2.023709 4.124755 9.701138 1.926958 39 H 5.190211 3.553060 4.895179 11.388042 2.706831 40 H 7.567109 5.763453 5.184498 15.004700 4.704684 41 H 7.498282 5.178853 5.597468 13.841099 4.699171 42 H 6.380136 3.221573 2.148080 13.023978 3.914669 43 H 3.348277 7.279871 8.623239 7.724595 5.746873 44 H 7.235156 2.096529 2.143890 12.302886 4.891475 45 H 4.094129 8.310512 9.963958 5.620195 7.047799 46 H 2.436317 6.033355 8.186746 5.638310 4.822933 47 H 5.827645 9.779000 11.618086 3.482617 8.843535 48 H 4.826863 7.952573 10.154573 3.483842 7.215679 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536635 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394551 5.859305 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855177 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431467 5.994564 5.374467 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535126 6.990656 5.288241 3.573483 25 C 5.581916 3.463482 3.999216 6.491246 6.155766 26 C 6.147303 6.638943 8.275038 6.577953 4.716045 27 C 5.190248 5.836599 7.009412 5.292760 4.106865 28 C 7.333150 7.781373 9.375355 7.636067 5.959616 29 C 6.548328 7.106767 8.274726 6.556235 5.488581 30 C 7.509684 7.990282 9.379765 7.630762 6.286760 31 C 8.881304 9.318999 10.677037 8.928588 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715432 1.085561 2.893358 4.193994 3.011096 35 H 2.152355 4.157824 3.520289 1.086954 2.717771 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426270 2.679706 3.753732 3.735306 39 H 3.714896 3.897702 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943569 2.859407 3.756031 6.230380 5.513559 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436400 4.443111 4.781297 7.211872 7.010413 45 H 6.334661 6.777479 8.535786 6.905202 4.843903 46 H 4.534673 5.273766 6.173948 4.508209 3.698186 47 H 8.271243 8.664140 10.352613 8.618355 6.853760 48 H 7.007783 7.566760 8.529120 6.864902 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183932 6.830071 4.136324 4.805880 22 C 6.629361 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884232 7.712988 1.466531 9.227955 9.081441 25 C 4.524543 4.140074 7.341905 5.119410 4.771192 26 C 9.088657 9.062316 2.503127 10.449567 10.429619 27 C 8.083610 7.493235 2.473752 9.371946 8.858382 28 C 10.279478 10.050053 3.768673 11.630496 11.427488 29 C 9.398926 8.655106 3.749947 10.668674 10.007284 30 C 10.423454 9.872595 4.258852 11.734935 11.240862 31 C 11.765863 11.086584 5.685746 13.061317 12.442741 32 H 2.761965 3.826882 4.305870 3.979018 4.792620 33 H 4.117499 4.453788 3.623424 5.440114 5.704457 34 H 2.948089 4.201561 4.643225 4.234827 5.203654 35 H 4.563076 3.784563 4.041443 5.579336 4.944270 36 H 3.389059 2.933427 5.317397 4.164085 3.785491 37 H 4.564712 4.566466 4.301984 5.517952 5.515591 38 H 3.951068 2.847705 4.891041 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348687 4.695142 7.058892 4.013354 5.210052 43 H 7.541535 8.249665 2.209994 8.886760 9.511146 44 H 5.392499 4.653829 8.080508 5.858780 5.166825 45 H 9.207568 9.450933 2.733346 10.575034 10.795978 46 H 7.326671 6.542216 2.658614 8.566884 7.892363 47 H 11.205721 11.074148 4.641507 12.567283 12.451736 48 H 9.739390 8.740304 4.614599 10.950953 10.054613 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761882 8.799300 0.000000 24 C 7.886282 2.532456 9.735852 0.000000 25 C 2.086434 7.654702 5.205126 8.112675 0.000000 26 C 8.909302 3.020018 11.032710 1.398887 9.209008 27 C 8.119652 3.764361 9.686122 1.398585 8.008339 28 C 9.988973 4.399600 12.127849 2.417356 10.085516 29 C 9.289132 4.943650 10.911631 2.417915 8.997966 30 C 10.165470 5.203435 12.077606 2.792527 9.993181 31 C 11.419145 6.606939 13.342026 4.219440 11.104230 32 H 4.767975 4.222394 4.826357 5.677431 5.908833 33 H 3.239565 3.778673 6.088962 4.650609 3.879576 34 H 2.642878 4.400805 5.188585 5.927334 4.126346 35 H 6.314421 4.843179 5.707562 4.821362 6.492528 36 H 5.973639 5.788565 4.300930 6.341781 6.424284 37 H 6.864324 4.693499 5.911396 5.330636 7.509960 38 H 3.744678 5.588615 5.044689 5.591324 3.222820 39 H 4.670504 7.182326 3.363508 7.316374 4.219309 40 H 4.586926 8.499825 2.156208 9.956160 5.816190 41 H 5.637988 9.353352 2.136689 9.739549 5.280764 42 H 1.077129 6.817870 4.894066 8.228496 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502538 5.730904 8.723103 1.077017 45 H 9.006348 2.722202 11.278178 2.156294 9.524894 46 H 7.535392 4.024989 8.783395 2.139035 7.321129 47 H 10.824895 5.058447 13.115066 3.397051 10.979406 48 H 9.656365 5.881785 11.060920 3.397835 9.150988 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116269 8.060035 7.490505 8.366442 33 H 5.699340 4.992770 6.805591 6.224014 7.036303 34 H 6.921587 6.437993 8.156848 7.749745 8.526919 35 H 6.170795 4.572741 7.095831 5.753414 6.921181 36 H 7.649787 6.266585 8.689795 7.495012 8.626083 37 H 6.513932 5.464326 7.587812 6.704099 7.674492 38 H 6.889911 5.285956 7.752682 6.363156 7.526847 39 H 8.694260 6.918775 9.574092 7.988504 9.264280 40 H 11.120963 10.205867 12.350390 11.529934 12.542403 41 H 11.113009 9.383752 12.036151 10.452881 11.739907 42 H 9.186287 8.616969 10.345267 9.841845 10.648115 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822299 8.478706 10.597179 9.360019 10.388489 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353814 3.321062 0.000000 34 H 9.896314 2.563567 1.772995 0.000000 35 H 8.156644 3.051466 4.239088 4.683860 0.000000 36 H 9.894944 2.504062 4.717410 4.515151 1.770931 37 H 8.972046 2.479232 4.892863 4.822441 1.768374 38 H 8.698504 4.021748 2.540860 3.480893 3.450642 39 H 10.410071 4.273450 4.487584 4.651951 3.447231 40 H 13.895269 4.515573 6.118433 4.701898 6.463237 41 H 12.877278 5.761171 6.552451 6.205404 5.490119 42 H 11.948026 4.685824 3.632259 2.541240 6.706201 43 H 6.616601 5.156178 4.594613 5.160999 5.901276 44 H 11.411839 6.843176 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863924 6.895698 6.655775 46 H 4.585742 5.542421 4.546515 5.975099 3.686230 47 H 2.666960 8.938337 7.671300 8.973343 8.122378 48 H 2.667270 8.012595 6.738430 8.308610 5.950984 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052693 4.603200 2.386699 0.000000 40 H 4.987671 6.187945 5.968680 4.938585 0.000000 41 H 4.433099 6.198563 4.711741 2.494348 4.285583 42 H 6.208413 6.989262 4.556679 5.338017 4.228543 43 H 6.830616 5.666814 6.563640 8.233909 9.337643 44 H 7.101283 8.264535 3.740178 4.576368 6.584163 45 H 7.984620 6.762891 7.384467 9.194492 11.159272 46 H 5.409884 4.812750 4.422572 5.913477 9.450824 47 H 9.684521 8.516951 8.763523 10.624099 13.250553 48 H 7.715671 7.083155 6.482987 7.969883 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128266 0.000000 43 H 10.392201 7.464404 0.000000 44 H 5.476642 4.155445 9.289772 0.000000 45 H 11.552511 9.163644 2.249082 10.215540 0.000000 46 H 8.370979 8.092534 4.774354 7.764054 4.281443 47 H 13.082158 11.136261 4.693236 11.498775 2.449257 48 H 10.394274 10.294824 6.323544 9.404088 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252035743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853826796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3307 2914. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2396 765. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003328 -0.000002060 2 9 0.000000375 -0.000003497 -0.000001012 3 9 0.000000131 -0.000000195 -0.000000694 4 8 -0.000000185 0.000001353 0.000000616 5 7 -0.000000849 -0.000001783 0.000003217 6 7 0.000000304 0.000000205 -0.000001471 7 7 -0.000000877 -0.000000407 0.000004038 8 7 -0.000001059 -0.000002435 0.000005212 9 7 -0.000000420 0.000005234 0.000000594 10 6 0.000000002 -0.000000338 0.000000004 11 6 0.000000462 -0.000000637 -0.000001943 12 6 -0.000000267 -0.000001803 0.000001353 13 6 -0.000000047 -0.000000365 -0.000000120 14 6 0.000000707 0.000001025 -0.000003214 15 6 0.000000504 -0.000001067 -0.000001744 16 6 0.000000260 -0.000001903 -0.000000674 17 6 0.000000007 0.000001332 0.000000172 18 6 0.000000265 -0.000000622 -0.000001319 19 6 0.000000413 -0.000001879 -0.000000778 20 6 -0.000000083 0.000001411 -0.000000147 21 6 -0.000000530 -0.000003143 0.000003653 22 6 0.000000509 -0.000002514 -0.000001592 23 6 0.000000117 -0.000000245 -0.000000436 24 6 0.000000184 0.000000628 -0.000000958 25 6 -0.000001331 -0.000000425 0.000005221 26 6 0.000000295 -0.000000072 -0.000000913 27 6 0.000000011 0.000002533 -0.000000563 28 6 0.000000113 0.000001126 -0.000000617 29 6 -0.000000156 0.000003713 -0.000000079 30 6 -0.000000124 0.000003032 -0.000000147 31 6 -0.000000300 0.000004163 0.000000279 32 1 0.000000693 -0.000001901 -0.000002483 33 1 -0.000000310 -0.000001677 0.000001704 34 1 0.000000007 -0.000003270 0.000000713 35 1 0.000000515 0.000002254 -0.000002662 36 1 0.000000729 0.000001333 -0.000003309 37 1 0.000001047 0.000000728 -0.000004557 38 1 -0.000000540 0.000001455 0.000001908 39 1 -0.000000223 0.000002604 0.000000386 40 1 0.000000435 -0.000003168 -0.000001172 41 1 -0.000000177 0.000002695 0.000000086 42 1 -0.000000464 -0.000004360 0.000002992 43 1 0.000000574 -0.000003426 -0.000001675 44 1 -0.000001516 0.000000393 0.000006282 45 1 0.000000384 -0.000001528 -0.000001304 46 1 -0.000000051 0.000003038 -0.000000449 47 1 0.000000106 0.000000568 -0.000000605 48 1 -0.000000334 0.000005165 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000044 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= -3.87D-11 DEPred=-9.97D-12 R= 3.88D+00 Trust test= 3.88D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00107 0.00220 0.00318 0.00418 0.00630 Eigenvalues --- 0.00772 0.00984 0.01370 0.01431 0.01600 Eigenvalues --- 0.01701 0.01871 0.01958 0.02105 0.02122 Eigenvalues --- 0.02178 0.02184 0.02200 0.02229 0.02231 Eigenvalues --- 0.02245 0.02248 0.02256 0.02267 0.02285 Eigenvalues --- 0.02300 0.02317 0.02321 0.02334 0.02436 Eigenvalues --- 0.02531 0.02586 0.03209 0.03418 0.03964 Eigenvalues --- 0.04940 0.05164 0.05334 0.05504 0.05667 Eigenvalues --- 0.05742 0.05804 0.05969 0.06287 0.06366 Eigenvalues --- 0.07772 0.08074 0.08598 0.09253 0.12515 Eigenvalues --- 0.14464 0.15383 0.15627 0.15943 0.15979 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16021 0.16056 0.16069 0.16833 0.17123 Eigenvalues --- 0.17863 0.19394 0.20201 0.22029 0.22042 Eigenvalues --- 0.22671 0.22794 0.23269 0.23855 0.23979 Eigenvalues --- 0.24205 0.24561 0.24738 0.25012 0.25059 Eigenvalues --- 0.25125 0.25665 0.25899 0.27001 0.27640 Eigenvalues --- 0.28651 0.29305 0.29759 0.30366 0.31535 Eigenvalues --- 0.33069 0.33525 0.34015 0.34862 0.34974 Eigenvalues --- 0.35017 0.35079 0.35192 0.35391 0.35790 Eigenvalues --- 0.35931 0.35938 0.35978 0.36027 0.36074 Eigenvalues --- 0.36156 0.36314 0.36447 0.36514 0.36590 Eigenvalues --- 0.37479 0.41380 0.42193 0.42931 0.43306 Eigenvalues --- 0.43679 0.44414 0.45918 0.46061 0.47069 Eigenvalues --- 0.47190 0.47452 0.48112 0.48288 0.48373 Eigenvalues --- 0.48664 0.49895 0.50153 0.50790 0.52443 Eigenvalues --- 0.53559 0.53806 0.56091 0.57536 0.61273 Eigenvalues --- 0.64983 0.65424 1.28198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.61034614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07131850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09287 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91389 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90200 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95405 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93009 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 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0.00000 2.10783 A59 2.25107 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.876918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570540 2.601832 2 9 0 -3.556449 -0.945712 1.733675 3 9 0 -6.924681 -0.955652 -1.506359 4 8 0 -0.782362 0.315510 -1.214398 5 7 0 -2.183158 1.986176 0.810065 6 7 0 1.563167 -1.044167 0.236826 7 7 0 -1.974581 2.727563 -0.298826 8 7 0 -3.796941 3.457346 0.804279 9 7 0 8.658667 0.774960 -1.744817 10 6 0 -1.502780 -0.184675 -0.115634 11 6 0 -0.864164 -1.546716 0.272613 12 6 0 -1.375796 0.813215 1.054973 13 6 0 -2.968338 -0.395544 -0.486545 14 6 0 -0.773685 -2.474278 -0.935772 15 6 0 0.491467 -1.365362 0.888603 16 6 0 -3.929327 -0.768435 0.445802 17 6 0 -3.407585 -0.220067 -1.795903 18 6 0 2.655849 -0.935391 1.065375 19 6 0 -5.260858 -0.963129 0.138716 20 6 0 -4.734914 -0.405286 -2.157401 21 6 0 -3.278537 2.424611 1.443584 22 6 0 2.396176 -1.184094 2.385808 23 6 0 -5.638406 -0.773934 -1.178584 24 6 0 3.952374 -0.572939 0.483685 25 6 0 -2.967368 3.596909 -0.254090 26 6 0 5.120594 -0.540861 1.252526 27 6 0 4.028750 -0.250166 -0.874999 28 6 0 6.331272 -0.193849 0.685533 29 6 0 5.234868 0.097524 -1.453323 30 6 0 6.394895 0.128005 -0.674318 31 6 0 7.643778 0.485109 -1.264956 32 1 0 -1.519398 -1.987157 1.024928 33 1 0 -0.332445 1.112522 1.137347 34 1 0 -1.699262 0.378673 1.995710 35 1 0 -0.097715 -2.051172 -1.674362 36 1 0 -1.754223 -2.608801 -1.389353 37 1 0 -0.395114 -3.448649 -0.632363 38 1 0 -1.020602 1.253128 -1.304496 39 1 0 -2.679144 0.062770 -2.540892 40 1 0 -5.972219 -1.247777 0.898258 41 1 0 -5.068750 -0.268286 -3.174894 42 1 0 -3.646955 1.972270 2.349047 43 1 0 3.070682 -1.162205 3.224204 44 1 0 -3.088463 4.355622 -1.008846 45 1 0 5.089046 -0.794282 2.302637 46 1 0 3.126056 -0.275487 -1.466749 47 1 0 7.228961 -0.172810 1.286072 48 1 0 5.285549 0.346325 -2.503434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721174 4.673639 0.000000 4 O 4.522119 4.239974 6.279265 0.000000 5 N 4.942364 3.366742 6.041706 2.975198 0.000000 6 N 2.557715 5.334859 8.665453 3.075106 4.852477 7 N 5.854604 4.486236 6.287105 2.842122 1.350111 8 N 7.009134 4.506499 5.881866 4.799362 2.183729 9 N 9.329629 12.816774 15.680963 9.467073 11.204447 10 C 3.788373 2.866474 5.650267 1.405870 2.456100 11 C 2.830362 3.121588 6.343813 2.384487 3.809190 12 C 3.545023 2.882656 6.362344 2.397898 1.444871 13 C 4.969675 2.361765 4.123880 2.411195 2.823171 14 C 3.953953 4.148040 6.361332 2.803680 4.993016 15 C 1.743805 4.156426 7.804034 2.978353 4.288659 16 C 5.208523 1.352436 3.580241 3.719488 3.281719 17 C 6.196511 3.606472 3.604842 2.741676 3.627368 18 C 2.533882 6.248150 9.919716 4.310848 5.658332 19 C 6.518451 2.334353 2.339793 4.850027 4.315246 20 C 7.350032 4.101380 2.349859 4.126920 4.586547 21 C 5.786268 3.394181 5.781236 4.212370 1.339189 22 C 1.710787 5.992983 10.103440 5.031242 5.788253 23 C 7.460361 3.584035 1.339761 4.976880 4.848884 24 C 3.972098 7.621277 11.064224 5.107891 6.655850 25 C 6.973564 4.993359 6.160707 4.057588 2.083716 26 C 4.694503 8.699798 12.364147 6.454763 7.741219 27 C 4.962209 8.051349 10.994270 4.856128 6.813844 28 C 6.065378 9.971506 13.457526 7.380580 8.789967 29 C 6.276752 9.409174 12.205188 6.025915 7.982295 30 C 6.749415 10.294686 13.389462 7.199990 8.901639 31 C 8.172471 11.682642 14.641518 8.427998 10.155175 32 H 2.789562 2.395101 6.057103 3.295463 4.034119 33 H 3.240611 3.871194 7.397574 2.523561 2.072565 34 H 3.183507 2.296041 6.430389 3.339085 2.055231 35 H 4.384605 4.979920 6.916347 2.506291 5.178960 36 H 4.821514 3.970792 5.429569 3.086538 5.112263 37 H 3.909493 4.675133 7.043730 3.828526 5.900425 38 H 5.132752 4.527240 6.306949 0.971598 2.521956 39 H 6.389910 4.478685 4.486872 2.328357 3.895434 40 H 6.936099 2.573929 2.602825 5.817370 4.982290 41 H 8.297628 5.180735 2.588622 4.749472 5.411944 42 H 5.647386 2.983537 5.846397 4.863012 2.123996 43 H 2.443171 6.796133 11.060206 6.060592 6.583556 44 H 7.927270 5.987034 6.570671 4.656486 3.121264 45 H 4.424299 8.665520 12.604131 6.933585 7.927400 46 H 4.889406 7.439610 10.073803 3.960895 6.203769 47 H 6.763425 10.822329 14.447702 8.406670 9.668287 48 H 7.096958 9.889560 12.319863 6.203395 8.333665 6 7 8 9 10 6 N 0.000000 7 N 5.198897 0.000000 8 N 7.022562 2.251759 0.000000 9 N 7.588297 10.907315 12.993663 0.000000 10 C 3.203590 2.955890 4.401560 10.335868 0.000000 11 C 2.479066 4.452980 5.824473 10.007223 1.553616 12 C 3.571657 2.419927 3.593914 10.417809 1.543447 13 C 4.634492 3.282772 4.146995 11.753323 1.526401 14 C 2.980114 5.376523 6.881280 10.009064 2.538993 15 C 1.294806 4.923761 6.454151 8.844154 2.525774 16 C 5.503380 4.074003 4.243024 12.870062 2.558147 17 C 5.433185 3.603229 4.520610 12.107317 2.540244 18 C 1.375602 6.059634 7.810429 6.845167 4.387773 19 C 6.825211 4.961075 4.703895 14.153509 3.846275 20 C 6.768037 4.570392 4.956942 13.451812 3.829383 21 C 6.077070 2.197288 1.320604 12.465316 3.520347 22 C 2.309027 6.450724 7.899297 7.753629 4.738977 23 C 7.344322 5.143741 5.022596 14.391873 4.310509 24 C 2.447714 6.828941 8.740587 5.378871 5.501694 25 C 6.504331 1.320374 1.351968 12.056133 4.057655 26 C 3.733664 7.964345 9.783098 4.820105 6.772578 27 C 2.818811 6.725982 8.820831 4.821162 5.583794 28 C 4.864072 8.859504 10.766895 3.501709 7.874917 29 C 4.200172 7.760549 9.897411 3.502327 6.874951 30 C 5.054677 8.771934 10.823321 2.586346 7.923583 31 C 6.447314 9.923449 12.000249 1.159432 9.242785 32 H 3.318515 4.918140 5.905802 10.903843 2.133096 33 H 3.009250 2.714326 4.196650 9.447799 2.149969 34 H 3.970086 3.295145 3.911265 11.019768 2.194023 35 H 2.724927 5.315170 7.083199 9.201425 2.808497 36 H 4.012183 5.451108 6.766303 10.954655 2.749903 37 H 3.220542 6.383694 7.831292 10.052233 3.485320 38 H 3.785379 2.023711 4.124751 9.701071 1.926958 39 H 5.190205 3.553081 4.895180 11.388016 2.706832 40 H 7.567099 5.763458 5.184481 15.004671 4.704683 41 H 7.498276 5.178876 5.597469 13.841079 4.699171 42 H 6.380105 3.221573 2.148081 13.023886 3.914658 43 H 3.348277 7.279885 8.623256 7.724594 5.746881 44 H 7.235128 2.096529 2.143890 12.302758 4.891474 45 H 4.094123 8.310586 9.964045 5.620195 7.047825 46 H 2.436320 6.033146 8.186544 5.638311 4.822850 47 H 5.827641 9.779021 11.618118 3.482616 8.843542 48 H 4.826865 7.952363 10.154361 3.483841 7.215606 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515764 2.524592 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847315 2.481662 0.000000 16 C 3.167166 3.064837 1.389898 3.844050 4.482835 17 C 3.536630 3.650114 1.392175 3.571935 4.870409 18 C 3.659601 4.394530 5.859298 4.258458 2.213747 19 C 4.437276 4.369053 2.443102 4.855184 5.814925 20 C 4.710684 4.804973 2.431594 4.632973 6.124945 21 C 4.792891 2.523497 3.431456 5.994558 5.374461 22 C 3.902166 4.470809 6.135978 4.769223 2.429485 23 C 5.049412 5.067313 2.784127 5.159035 6.496029 24 C 4.918519 5.535087 6.990642 5.288249 3.573482 25 C 5.581914 3.463481 3.999215 6.491243 6.155763 26 C 6.147300 6.638948 8.275041 6.577938 4.716043 27 C 5.190247 5.836496 7.009371 5.292802 4.106864 28 C 7.333147 7.781360 9.375350 7.636059 5.959614 29 C 6.548325 7.106662 8.274682 6.556274 5.488580 30 C 7.509680 7.990219 9.379739 7.630778 6.286759 31 C 8.881300 9.318929 10.677007 8.928606 7.695298 32 H 1.090549 2.804212 2.630059 2.153537 2.109215 33 H 2.846408 1.088556 3.443722 4.166251 2.623093 34 H 2.715433 1.085561 2.893364 4.193997 3.011085 35 H 2.152355 4.157820 3.520297 1.086954 2.717767 36 H 2.163877 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727535 38 H 3.217277 2.426268 2.679709 3.753729 3.735308 39 H 3.714890 3.897707 2.124624 3.555812 4.884033 40 H 5.154903 5.039777 3.415740 5.647365 6.464762 41 H 5.585538 5.718332 3.413964 5.322373 6.973636 42 H 4.943558 2.859406 3.756014 6.230370 5.513549 43 H 4.933837 5.327196 7.129319 5.814301 3.485492 44 H 6.436399 4.443110 4.781298 7.211870 7.010412 45 H 6.334655 6.777529 8.535805 6.905164 4.843899 46 H 4.534673 5.273616 6.173885 4.508281 3.698185 47 H 8.271238 8.664150 10.352618 8.618334 6.853758 48 H 7.007782 7.566622 8.529061 6.864961 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616365 6.742688 0.000000 19 C 1.380283 2.780200 7.970804 0.000000 20 C 2.749093 1.388089 8.080265 2.420736 0.000000 21 C 3.408025 4.183927 6.830051 4.136309 4.805876 22 C 6.629357 7.218012 1.368512 7.983007 8.491156 23 C 2.357883 2.380003 8.593957 1.383336 1.382129 24 C 7.884216 7.712978 1.466531 9.227941 9.081433 25 C 4.524538 4.140083 7.341886 5.119408 4.771203 26 C 9.088656 9.062321 2.503127 10.449565 10.429622 27 C 8.083570 7.493200 2.473751 9.371913 8.858354 28 C 10.279470 10.050052 3.768673 11.630488 11.427487 29 C 9.398884 8.655069 3.749946 10.668638 10.007252 30 C 10.423427 9.872574 4.258851 11.734912 11.240844 31 C 11.765833 11.086559 5.685745 13.061290 12.442720 32 H 2.761961 3.826872 4.305872 3.979011 4.792607 33 H 4.117499 4.453789 3.623400 5.440115 5.704459 34 H 2.948095 4.201570 4.643197 4.234835 5.203663 35 H 4.563087 3.784569 4.041440 5.579349 4.944278 36 H 3.389073 2.933417 5.317399 4.164099 3.785485 37 H 4.564717 4.566459 4.301995 5.517955 5.515583 38 H 3.951068 2.847714 4.891032 4.997442 4.156188 39 H 3.342783 1.079644 6.516413 3.859795 2.142973 40 H 2.146600 3.859020 8.635339 1.078871 3.402612 41 H 3.828560 2.159493 8.837101 3.391125 1.079587 42 H 3.348662 4.695130 7.058870 4.013329 5.210039 43 H 7.541532 8.249669 2.209993 8.886756 9.511148 44 H 5.392496 4.653840 8.080491 5.858781 5.166839 45 H 9.207582 9.450952 2.733345 10.575045 10.795993 46 H 7.326614 6.542162 2.658612 8.566837 7.892319 47 H 11.205723 11.074155 4.641507 12.567283 12.451741 48 H 9.739334 8.740251 4.614598 10.950905 10.054569 21 22 23 24 25 21 C 0.000000 22 C 6.790648 0.000000 23 C 4.761873 8.799297 0.000000 24 C 7.886240 2.532456 9.735841 0.000000 25 C 2.086434 7.654714 5.205132 8.112630 0.000000 26 C 8.909317 3.020022 11.032710 1.398886 9.209025 27 C 8.119526 3.764357 9.686094 1.398584 8.008194 28 C 9.988964 4.399602 12.127845 2.417355 10.085506 29 C 9.288997 4.943647 10.911600 2.417915 8.997806 30 C 10.165392 5.203434 12.077587 2.792526 9.993090 31 C 11.419055 6.606939 13.342004 4.219440 11.104123 32 H 4.767970 4.222395 4.826345 5.677432 5.908832 33 H 3.239571 3.778686 6.088964 4.650562 3.879574 34 H 2.642880 4.400798 5.188594 5.927290 4.126346 35 H 6.314416 4.843169 5.707574 4.821364 6.492526 36 H 5.973633 5.788561 4.300935 6.341786 6.424280 37 H 6.864318 4.693492 5.911393 5.330659 7.509957 38 H 3.744674 5.588628 5.044695 5.591296 3.222818 39 H 4.670504 7.182333 3.363508 7.316367 4.219321 40 H 4.586909 8.499817 2.156207 9.956145 5.816186 41 H 5.637987 9.353354 2.136689 9.739542 5.280780 42 H 1.077129 6.817875 4.894047 8.228455 3.142867 43 H 7.506560 1.076265 9.766449 2.938547 8.438349 44 H 3.127194 8.502552 5.730913 8.723058 1.077017 45 H 9.006425 2.722209 11.278189 2.156294 9.524978 46 H 7.535209 4.024982 8.783353 2.139035 7.320916 47 H 10.824921 5.058451 13.115069 3.397051 10.979435 48 H 9.656179 5.881781 11.060878 3.397835 9.150764 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799489 6.116274 8.060034 7.490509 8.366443 33 H 5.699348 4.992642 6.805575 6.223886 7.036228 34 H 6.921582 6.437898 8.156826 7.749647 8.526855 35 H 6.170774 4.572780 7.095817 5.753450 6.921190 36 H 7.649771 6.266617 8.689785 7.495043 8.626094 37 H 6.513914 5.464407 7.587808 6.704179 7.674532 38 H 6.889923 5.285860 7.752677 6.363055 7.526793 39 H 8.694268 6.918741 9.574093 7.988467 9.264261 40 H 11.120959 10.205834 12.350381 11.529899 12.542379 41 H 11.113013 9.383728 12.036151 10.452854 11.739893 42 H 9.186300 8.616852 10.345258 9.841721 10.648042 43 H 2.911309 4.307340 4.244291 5.305645 5.283323 44 H 9.822319 8.478556 10.597170 9.359850 10.388394 45 H 1.080718 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151577 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353732 3.321070 0.000000 34 H 9.896245 2.563576 1.772995 0.000000 35 H 8.156656 3.051466 4.239076 4.683858 0.000000 36 H 9.894957 2.504065 4.717405 4.515160 1.770932 37 H 8.972090 2.479231 4.892860 4.822443 1.768374 38 H 8.698442 4.021748 2.540851 3.480892 3.450641 39 H 10.410048 4.273440 4.487585 4.651959 3.447232 40 H 13.895242 4.515567 6.118434 4.701905 6.463251 41 H 12.877260 5.761157 6.552453 6.205413 5.490125 42 H 11.947942 4.685814 3.632267 2.541242 6.706192 43 H 6.616600 5.156180 4.594630 5.160995 5.901266 44 H 11.411724 6.843175 4.766495 5.174298 7.101725 45 H 4.570690 6.835716 5.863989 6.895734 6.655733 46 H 4.585743 5.542428 4.546329 5.974968 3.686307 47 H 2.666959 8.938335 7.671314 8.973343 8.122351 48 H 2.667270 8.012601 6.738264 8.308485 5.951041 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931907 4.790584 0.000000 39 H 3.052673 4.603188 2.386711 0.000000 40 H 4.987689 6.187951 5.968682 4.938585 0.000000 41 H 4.433086 6.198551 4.711751 2.494348 4.285583 42 H 6.208404 6.989251 4.556673 5.338009 4.228516 43 H 6.830612 5.666805 6.563654 8.233917 9.337634 44 H 7.101279 8.264533 3.740177 4.576383 6.584161 45 H 7.984585 6.762832 7.384517 9.194514 11.159280 46 H 5.409941 4.812878 4.422416 5.913421 9.450778 47 H 9.684500 8.516927 8.763540 10.624109 13.250551 48 H 7.715720 7.083267 6.482846 7.969828 11.868025 41 42 43 44 45 41 H 0.000000 42 H 6.128256 0.000000 43 H 10.392204 7.464415 0.000000 44 H 5.476662 4.155445 9.289790 0.000000 45 H 11.552525 9.163716 2.249099 10.215629 0.000000 46 H 8.370941 8.092366 4.774345 7.763832 4.281442 47 H 13.082165 11.136285 4.693244 11.498808 2.449258 48 H 10.394235 10.294654 6.323537 9.403847 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621372 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9271009988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8872800826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000500 -0.000003409 -0.000002289 2 9 0.000000299 -0.000003543 -0.000000973 3 9 0.000000118 -0.000000197 -0.000000687 4 8 -0.000000228 0.000001431 0.000000442 5 7 -0.000000688 -0.000001911 0.000002637 6 7 0.000000477 0.000000250 -0.000001337 7 7 -0.000001113 -0.000000058 0.000004097 8 7 -0.000001106 -0.000002112 0.000004995 9 7 -0.000000330 0.000005159 0.000000536 10 6 0.000000127 -0.000000525 0.000000026 11 6 0.000000429 -0.000000443 -0.000001651 12 6 -0.000000037 -0.000001818 0.000001604 13 6 0.000000076 -0.000000208 -0.000000575 14 6 0.000000745 0.000000884 -0.000003248 15 6 0.000000489 -0.000000998 -0.000001693 16 6 0.000000247 -0.000001959 -0.000000258 17 6 -0.000000052 0.000001389 0.000000157 18 6 0.000000241 -0.000000688 -0.000001332 19 6 0.000000246 -0.000001921 -0.000000744 20 6 -0.000000076 0.000001385 -0.000000047 21 6 -0.000000405 -0.000003313 0.000003951 22 6 0.000000608 -0.000002454 -0.000001574 23 6 0.000000274 -0.000000154 -0.000000759 24 6 0.000000264 0.000000601 -0.000000827 25 6 -0.000001231 -0.000000698 0.000005244 26 6 0.000000296 -0.000000015 -0.000000963 27 6 -0.000000031 0.000002540 -0.000000716 28 6 -0.000000016 0.000001072 -0.000000381 29 6 -0.000000156 0.000003640 -0.000000062 30 6 -0.000000028 0.000003009 -0.000000315 31 6 -0.000000484 0.000004277 0.000000370 32 1 0.000000774 -0.000001915 -0.000002515 33 1 -0.000000332 -0.000001664 0.000001805 34 1 -0.000000139 -0.000003425 0.000000663 35 1 0.000000508 0.000002255 -0.000002702 36 1 0.000000730 0.000001337 -0.000003296 37 1 0.000001025 0.000000752 -0.000004580 38 1 -0.000000620 0.000001458 0.000001907 39 1 -0.000000235 0.000002617 0.000000444 40 1 0.000000430 -0.000003201 -0.000001109 41 1 -0.000000199 0.000002697 0.000000152 42 1 -0.000000632 -0.000004385 0.000003162 43 1 0.000000583 -0.000003372 -0.000001682 44 1 -0.000001494 0.000000364 0.000006308 45 1 0.000000397 -0.000001459 -0.000001337 46 1 -0.000000030 0.000002997 -0.000000444 47 1 0.000000120 0.000000606 -0.000000586 48 1 -0.000000341 0.000005129 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001893 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 0.000000080 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= 2.64D-11 DEPred=-2.88D-11 R=-9.17D-01 Trust test=-9.17D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00151 0.00226 0.00318 0.00350 0.00622 Eigenvalues --- 0.00793 0.00979 0.01395 0.01403 0.01598 Eigenvalues --- 0.01706 0.01872 0.01952 0.02111 0.02123 Eigenvalues --- 0.02180 0.02186 0.02195 0.02224 0.02233 Eigenvalues --- 0.02240 0.02249 0.02256 0.02268 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02449 Eigenvalues --- 0.02527 0.02552 0.03180 0.03405 0.04047 Eigenvalues --- 0.04939 0.05129 0.05324 0.05521 0.05669 Eigenvalues --- 0.05741 0.05856 0.05968 0.06310 0.06583 Eigenvalues --- 0.07750 0.08177 0.08508 0.09306 0.12294 Eigenvalues --- 0.14887 0.15363 0.15571 0.15924 0.15979 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16023 0.16052 0.16074 0.16730 0.17079 Eigenvalues --- 0.17878 0.19568 0.20344 0.21963 0.22059 Eigenvalues --- 0.22621 0.23045 0.23241 0.23870 0.24104 Eigenvalues --- 0.24212 0.24560 0.24744 0.25008 0.25052 Eigenvalues --- 0.25117 0.25819 0.25927 0.27057 0.27806 Eigenvalues --- 0.28758 0.29211 0.29756 0.30296 0.31694 Eigenvalues --- 0.33097 0.33578 0.33884 0.34731 0.34969 Eigenvalues --- 0.34996 0.35041 0.35193 0.35395 0.35778 Eigenvalues --- 0.35928 0.35934 0.35966 0.36026 0.36070 Eigenvalues --- 0.36155 0.36279 0.36456 0.36519 0.36589 Eigenvalues --- 0.36855 0.41386 0.42178 0.42932 0.43206 Eigenvalues --- 0.43572 0.44506 0.45906 0.46065 0.46989 Eigenvalues --- 0.47196 0.47456 0.48105 0.48296 0.48398 Eigenvalues --- 0.48670 0.49739 0.50164 0.50556 0.52354 Eigenvalues --- 0.53545 0.53723 0.56038 0.57433 0.61507 Eigenvalues --- 0.64807 0.65384 1.28259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.87198787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45081 0.54919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 0.00000 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3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 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 0.000037 0.000004 NO Predicted change in Energy=-3.766879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570527 2.601823 2 9 0 -3.556452 -0.945735 1.733665 3 9 0 -6.924681 -0.955651 -1.506371 4 8 0 -0.782366 0.315527 -1.214395 5 7 0 -2.183175 1.986171 0.810080 6 7 0 1.563172 -1.044160 0.236818 7 7 0 -1.974610 2.727561 -0.298810 8 7 0 -3.796951 3.457348 0.804324 9 7 0 8.658688 0.774915 -1.744819 10 6 0 -1.502783 -0.184670 -0.115635 11 6 0 -0.864160 -1.546709 0.272603 12 6 0 -1.375807 0.813211 1.054980 13 6 0 -2.968340 -0.395543 -0.486549 14 6 0 -0.773678 -2.474264 -0.935788 15 6 0 0.491470 -1.365354 0.888594 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407587 -0.220053 -1.795906 18 6 0 2.655852 -0.935381 1.065369 19 6 0 -5.260858 -0.963141 0.138705 20 6 0 -4.734915 -0.405273 -2.157407 21 6 0 -3.278542 2.424608 1.443617 22 6 0 2.396175 -1.184080 2.385802 23 6 0 -5.638407 -0.773933 -1.178594 24 6 0 3.952380 -0.572937 0.483680 25 6 0 -2.967392 3.596911 -0.254057 26 6 0 5.120587 -0.540800 1.252538 27 6 0 4.028772 -0.250231 -0.875019 28 6 0 6.331269 -0.193800 0.685546 29 6 0 5.234894 0.097446 -1.453342 30 6 0 6.394909 0.127984 -0.674321 31 6 0 7.643796 0.485075 -1.264958 32 1 0 -1.519390 -1.987158 1.024916 33 1 0 -0.332458 1.112523 1.137363 34 1 0 -1.699276 0.378658 1.995711 35 1 0 -0.097712 -2.051150 -1.674377 36 1 0 -1.754216 -2.608789 -1.389368 37 1 0 -0.395101 -3.448634 -0.632386 38 1 0 -1.020618 1.253143 -1.304489 39 1 0 -2.679146 0.062794 -2.540891 40 1 0 -5.972220 -1.247798 0.898243 41 1 0 -5.068751 -0.268263 -3.174898 42 1 0 -3.646950 1.972266 2.349084 43 1 0 3.070681 -1.162192 3.224199 44 1 0 -3.088495 4.355627 -1.008809 45 1 0 5.089028 -0.794163 2.302662 46 1 0 3.126088 -0.275597 -1.466782 47 1 0 7.228948 -0.172715 1.286098 48 1 0 5.285588 0.346193 -2.503465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522112 4.239976 6.279265 0.000000 5 N 4.942351 3.366745 6.041700 2.975199 0.000000 6 N 2.557715 5.334866 8.665459 3.075113 4.852489 7 N 5.854594 4.486233 6.287086 2.842120 1.350110 8 N 7.009118 4.506512 5.881884 4.799373 2.183728 9 N 9.329629 12.816792 15.680979 9.467096 11.204492 10 C 3.788366 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343817 2.384487 3.809189 12 C 3.545011 2.882658 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411195 2.823170 14 C 3.953956 4.148037 6.361335 2.803682 4.993016 15 C 1.743805 4.156429 7.804038 2.978352 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281717 17 C 6.196507 3.606473 3.604842 2.741675 3.627364 18 C 2.533882 6.248156 9.919721 4.310852 5.658341 19 C 6.518450 2.334353 2.339794 4.850027 4.315243 20 C 7.350030 4.101380 2.349859 4.126920 4.586541 21 C 5.786251 3.394197 5.781254 4.212379 1.339189 22 C 1.710787 5.992985 10.103442 5.031239 5.788249 23 C 7.460360 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621286 11.064232 5.107901 6.655869 25 C 6.973552 4.993362 6.160701 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454759 7.741207 27 C 4.962211 8.051372 10.994287 4.856163 6.813908 28 C 6.065377 9.971509 13.457530 7.380582 8.789968 29 C 6.276753 9.409199 12.205207 6.025951 7.982362 30 C 6.749415 10.294700 13.389475 7.200009 8.901675 31 C 8.172471 11.682659 14.641532 8.428019 10.155216 32 H 2.789560 2.395101 6.057110 3.295463 4.034118 33 H 3.240593 3.871194 7.397572 2.523566 2.072566 34 H 3.183498 2.296038 6.430382 3.339085 2.055231 35 H 4.384610 4.979918 6.916346 2.506292 5.178962 36 H 4.821515 3.970786 5.429573 3.086541 5.112263 37 H 3.909500 4.675130 7.043737 3.828527 5.900425 38 H 5.132747 4.527241 6.306939 0.971598 2.521958 39 H 6.389906 4.478686 4.486872 2.328356 3.895430 40 H 6.936099 2.573928 2.602825 5.817371 4.982287 41 H 8.297626 5.180735 2.588622 4.749471 5.411938 42 H 5.647369 2.983565 5.846430 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060589 6.583551 44 H 7.927258 5.987035 6.570659 4.656490 3.121264 45 H 4.424297 8.665509 12.604126 6.933568 7.927356 46 H 4.889410 7.439643 10.073827 3.960953 6.203867 47 H 6.763423 10.822326 14.447702 8.406665 9.668270 48 H 7.096960 9.889592 12.319889 6.203444 8.333758 6 7 8 9 10 6 N 0.000000 7 N 5.198912 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588298 10.907374 12.993711 0.000000 10 C 3.203596 2.955886 4.401570 10.335887 0.000000 11 C 2.479067 4.452977 5.824481 10.007226 1.553615 12 C 3.571669 2.419928 3.593915 10.417843 1.543447 13 C 4.634498 3.282761 4.147012 11.753341 1.526402 14 C 2.980112 5.376520 6.881292 10.009057 2.538993 15 C 1.294806 4.923762 6.454154 8.844154 2.525775 16 C 5.503386 4.073994 4.243041 12.870079 2.558147 17 C 5.433191 3.603213 4.520628 12.107335 2.540244 18 C 1.375602 6.059647 7.810434 6.845167 4.387777 19 C 6.825217 4.961061 4.703912 14.153525 3.846275 20 C 6.768042 4.570373 4.956961 13.451828 3.829383 21 C 6.077081 2.197287 1.320604 12.465355 3.520357 22 C 2.309027 6.450725 7.899287 7.753629 4.738975 23 C 7.344328 5.143723 5.022614 14.391889 4.310510 24 C 2.447715 6.828967 8.740603 5.378871 5.501703 25 C 6.504346 1.320374 1.351967 12.056193 4.057659 26 C 3.733666 7.964339 9.783076 4.820105 6.772575 27 C 2.818810 6.726059 8.820900 4.821161 5.583823 28 C 4.864074 8.859511 10.766886 3.501709 7.874919 29 C 4.200172 7.760632 9.897486 3.502326 6.874980 30 C 5.054678 8.771981 10.823357 2.586346 7.923599 31 C 6.447315 9.923503 12.000292 1.159432 9.242803 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009265 2.714334 4.196646 9.447839 2.149971 34 H 3.970099 3.295145 3.911262 11.019801 2.194021 35 H 2.724927 5.315168 7.083211 9.201421 2.808497 36 H 4.012182 5.451103 6.766318 10.954651 2.749903 37 H 3.220535 6.383691 7.831303 10.052213 3.485320 38 H 3.785393 2.023710 4.124759 9.701111 1.926957 39 H 5.190210 3.553066 4.895196 11.388035 2.706831 40 H 7.567105 5.763445 5.184497 15.004686 4.704684 41 H 7.498282 5.178856 5.597487 13.841096 4.699171 42 H 6.380115 3.221573 2.148080 13.023917 3.914672 43 H 3.348277 7.279886 8.623242 7.724594 5.746878 44 H 7.235143 2.096529 2.143890 12.302826 4.891476 45 H 4.094126 8.310546 9.963984 5.620195 7.047809 46 H 2.436318 6.033261 8.186652 5.638310 4.822895 47 H 5.827643 9.779010 11.618086 3.482617 8.843537 48 H 4.826864 7.952477 10.154470 3.483841 7.215645 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389898 3.844049 4.482838 17 C 3.536632 3.650111 1.392174 3.571939 4.870410 18 C 3.659602 4.394538 5.859302 4.258458 2.213747 19 C 4.437279 4.369051 2.443102 4.855185 5.814929 20 C 4.710687 4.804970 2.431594 4.632977 6.124947 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470807 6.135977 4.769225 2.429484 23 C 5.049415 5.067310 2.784126 5.159038 6.496032 24 C 4.918520 5.535103 6.990650 5.288247 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147302 6.638940 8.275039 6.577949 4.716044 27 C 5.190248 5.836548 7.009395 5.292782 4.106864 28 C 7.333149 7.781361 9.375353 7.636066 5.959615 29 C 6.548327 7.106713 8.274708 6.556256 5.488581 30 C 7.509683 7.990247 9.379753 7.630773 6.286760 31 C 8.881303 9.318960 10.677024 8.928600 7.695299 32 H 1.090549 2.804209 2.630061 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715430 1.085561 2.893359 4.193994 3.011089 35 H 2.152355 4.157822 3.520296 1.086954 2.717770 36 H 2.163876 4.222335 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727535 38 H 3.217277 2.426272 2.679704 3.753729 3.735311 39 H 3.714892 3.897705 2.124624 3.555816 4.884033 40 H 5.154906 5.039775 3.415740 5.647364 6.464766 41 H 5.585542 5.718329 3.413964 5.322378 6.973639 42 H 4.943570 2.859406 3.756040 6.230386 5.513552 43 H 4.933836 5.327193 7.129318 5.814303 3.485492 44 H 6.436401 4.443111 4.781297 7.211874 7.010414 45 H 6.334659 6.777496 8.535794 6.905188 4.843902 46 H 4.534674 5.273694 6.173921 4.508245 3.698186 47 H 8.271241 8.664138 10.352615 8.618349 6.853759 48 H 7.007784 7.566692 8.529095 6.864932 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742691 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408044 4.183944 6.830054 4.136329 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712986 1.466531 9.227948 9.081440 25 C 4.524539 4.140082 7.341896 5.119406 4.771200 26 C 9.088655 9.062320 2.503127 10.449565 10.429622 27 C 8.083593 7.493222 2.473752 9.371933 8.858373 28 C 10.279473 10.050055 3.768673 11.630492 11.427490 29 C 9.398908 8.655093 3.749946 10.668659 10.007274 30 C 10.423441 9.872588 4.258851 11.734925 11.240858 31 C 11.765849 11.086576 5.685745 13.061305 12.442736 32 H 2.761964 3.826876 4.305871 3.979016 4.792613 33 H 4.117498 4.453790 3.623409 5.440113 5.704458 34 H 2.948088 4.201564 4.643208 4.234828 5.203656 35 H 4.563085 3.784568 4.041443 5.579347 4.944278 36 H 3.389070 2.933423 5.317399 4.164097 3.785490 37 H 4.564718 4.566463 4.301991 5.517957 5.515589 38 H 3.951065 2.847704 4.891043 4.997436 4.156178 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348694 4.695157 7.058871 4.013364 5.210069 43 H 7.541532 8.249668 2.209993 8.886756 9.511148 44 H 5.392494 4.653836 8.080502 5.858775 5.166831 45 H 9.207572 9.450943 2.733346 10.575037 10.795986 46 H 7.326647 6.542195 2.658614 8.566865 7.892348 47 H 11.205720 11.074153 4.641507 12.567281 12.451741 48 H 9.739366 8.740284 4.614599 10.950934 10.054598 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761892 8.799298 0.000000 24 C 7.886253 2.532457 9.735849 0.000000 25 C 2.086434 7.654710 5.205128 8.112653 0.000000 26 C 8.909295 3.020020 11.032711 1.398886 9.209012 27 C 8.119586 3.764359 9.686113 1.398585 8.008272 28 C 9.988954 4.399601 12.127848 2.417355 10.085507 29 C 9.289061 4.943649 10.911620 2.417915 8.997891 30 C 10.165421 5.203435 12.077600 2.792526 9.993135 31 C 11.419090 6.606939 13.342019 4.219440 11.104177 32 H 4.767977 4.222393 4.826352 5.677432 5.908833 33 H 3.239564 3.778680 6.088963 4.650581 3.879577 34 H 2.642877 4.400800 5.188586 5.927308 4.126345 35 H 6.314426 4.843174 5.707573 4.821366 6.492532 36 H 5.973647 5.788562 4.300937 6.341786 6.424285 37 H 6.864327 4.693494 5.911398 5.330650 7.509962 38 H 3.744682 5.588629 5.044687 5.591317 3.222823 39 H 4.670518 7.182332 3.363508 7.316374 4.219322 40 H 4.586927 8.499819 2.156208 9.956153 5.816183 41 H 5.638004 9.353354 2.136689 9.739550 5.280776 42 H 1.077129 6.817861 4.894080 8.228463 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438344 44 H 3.127194 8.502549 5.730904 8.723083 1.077017 45 H 9.006368 2.722205 11.278183 2.156294 9.524928 46 H 7.535304 4.024986 8.783380 2.139035 7.321033 47 H 10.824890 5.058449 13.115068 3.397051 10.979414 48 H 9.656272 5.881783 11.060906 3.397835 9.150885 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060035 7.490507 8.366443 33 H 5.699337 4.992706 6.805576 6.223949 7.036261 34 H 6.921578 6.437945 8.156831 7.749694 8.526883 35 H 6.170789 4.572762 7.095828 5.753435 6.921189 36 H 7.649782 6.266603 8.689793 7.495029 8.626092 37 H 6.513928 5.464367 7.587816 6.704141 7.674516 38 H 6.889922 5.285917 7.752685 6.363114 7.526827 39 H 8.694267 6.918764 9.574096 7.988492 9.264276 40 H 11.120960 10.205853 12.350384 11.529919 12.542392 41 H 11.113014 9.383747 12.036155 10.452875 11.739906 42 H 9.186274 8.616905 10.345243 9.841776 10.648065 43 H 2.911304 4.307343 4.244288 5.305648 5.283323 44 H 9.822307 8.478639 10.597173 9.359942 10.388445 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353769 3.321066 0.000000 34 H 9.896276 2.563570 1.772995 0.000000 35 H 8.156654 3.051466 4.239082 4.683858 0.000000 36 H 9.894953 2.504063 4.717407 4.515154 1.770931 37 H 8.972072 2.479231 4.892861 4.822440 1.768374 38 H 8.698479 4.021748 2.540862 3.480894 3.450641 39 H 10.410065 4.273443 4.487586 4.651954 3.447233 40 H 13.895257 4.515572 6.118432 4.701898 6.463249 41 H 12.877276 5.761163 6.552453 6.205407 5.490126 42 H 11.947969 4.685827 3.632256 2.541238 6.706207 43 H 6.616600 5.156178 4.594623 5.160997 5.901272 44 H 11.411785 6.843175 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863947 6.895708 6.655759 46 H 4.585742 5.542425 4.546425 5.975035 3.686268 47 H 2.666959 8.938336 7.671298 8.973336 8.122369 48 H 2.667270 8.012598 6.738348 8.308548 5.951014 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931907 4.790585 0.000000 39 H 3.052681 4.603193 2.386700 0.000000 40 H 4.987686 6.187952 5.968677 4.938585 0.000000 41 H 4.433094 6.198559 4.711740 2.494348 4.285583 42 H 6.208424 6.989266 4.556683 5.338031 4.228550 43 H 6.830613 5.666808 6.563656 8.233915 9.337636 44 H 7.101283 8.264536 3.740181 4.576380 6.584154 45 H 7.984606 6.762869 7.384495 9.194504 11.159273 46 H 5.409913 4.812812 4.422505 5.913457 9.450806 47 H 9.684515 8.516946 8.763535 10.624107 13.250550 48 H 7.715697 7.083212 6.482926 7.969863 11.868052 41 42 43 44 45 41 H 0.000000 42 H 6.128284 0.000000 43 H 10.392204 7.464396 0.000000 44 H 5.476652 4.155445 9.289786 0.000000 45 H 11.552520 9.163656 2.249089 10.215579 0.000000 46 H 8.370968 8.092451 4.774350 7.763956 4.281442 47 H 13.082165 11.136249 4.693239 11.498787 2.449257 48 H 10.394264 10.294736 6.323541 9.403979 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258339420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860130516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003324 -0.000002046 2 9 0.000000405 -0.000003558 -0.000000875 3 9 0.000000200 -0.000000194 -0.000000683 4 8 -0.000000240 0.000001443 0.000000622 5 7 -0.000000378 -0.000001892 0.000002854 6 7 0.000000351 0.000000177 -0.000001356 7 7 -0.000000992 -0.000000170 0.000004027 8 7 -0.000001108 -0.000002251 0.000004981 9 7 -0.000000378 0.000005214 0.000000579 10 6 0.000000029 -0.000000314 -0.000000030 11 6 0.000000518 -0.000000678 -0.000001889 12 6 -0.000000207 -0.000001912 0.000001332 13 6 0.000000105 -0.000000282 -0.000000203 14 6 0.000000705 0.000001021 -0.000003185 15 6 0.000000455 -0.000001064 -0.000001802 16 6 0.000000213 -0.000001893 -0.000000612 17 6 -0.000000142 0.000001352 0.000000009 18 6 0.000000404 -0.000000585 -0.000001323 19 6 0.000000254 -0.000001910 -0.000000843 20 6 -0.000000051 0.000001406 -0.000000053 21 6 -0.000000852 -0.000002990 0.000003716 22 6 0.000000527 -0.000002480 -0.000001722 23 6 0.000000156 -0.000000218 -0.000000540 24 6 0.000000141 0.000000610 -0.000000931 25 6 -0.000001228 -0.000000701 0.000005389 26 6 0.000000230 -0.000000051 -0.000001006 27 6 -0.000000011 0.000002514 -0.000000455 28 6 0.000000084 0.000001118 -0.000000617 29 6 -0.000000156 0.000003694 -0.000000066 30 6 -0.000000092 0.000002987 -0.000000117 31 6 -0.000000348 0.000004217 0.000000284 32 1 0.000000685 -0.000001903 -0.000002479 33 1 -0.000000320 -0.000001675 0.000001670 34 1 -0.000000031 -0.000003313 0.000000824 35 1 0.000000527 0.000002266 -0.000002674 36 1 0.000000706 0.000001326 -0.000003320 37 1 0.000001044 0.000000735 -0.000004561 38 1 -0.000000526 0.000001444 0.000001942 39 1 -0.000000225 0.000002606 0.000000418 40 1 0.000000440 -0.000003180 -0.000001148 41 1 -0.000000165 0.000002694 0.000000145 42 1 -0.000000547 -0.000004455 0.000003190 43 1 0.000000572 -0.000003422 -0.000001664 44 1 -0.000001517 0.000000342 0.000006355 45 1 0.000000388 -0.000001511 -0.000001296 46 1 -0.000000047 0.000003027 -0.000000460 47 1 0.000000101 0.000000582 -0.000000615 48 1 -0.000000324 0.000005152 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001891 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 0.000000028 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 49 DE= -1.77D-11 DEPred=-3.77D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00119 0.00238 0.00322 0.00367 0.00629 Eigenvalues --- 0.00767 0.00983 0.01362 0.01437 0.01599 Eigenvalues --- 0.01700 0.01870 0.01948 0.02110 0.02123 Eigenvalues --- 0.02180 0.02187 0.02191 0.02226 0.02233 Eigenvalues --- 0.02239 0.02249 0.02256 0.02270 0.02285 Eigenvalues --- 0.02298 0.02316 0.02321 0.02334 0.02449 Eigenvalues --- 0.02516 0.02544 0.03193 0.03386 0.04012 Eigenvalues --- 0.04942 0.05156 0.05310 0.05518 0.05671 Eigenvalues --- 0.05748 0.05875 0.05976 0.06320 0.06469 Eigenvalues --- 0.07730 0.08102 0.08577 0.09304 0.12453 Eigenvalues --- 0.14827 0.15382 0.15582 0.15948 0.15980 Eigenvalues --- 0.15999 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16024 0.16057 0.16074 0.16780 0.17066 Eigenvalues --- 0.17907 0.19472 0.20215 0.22016 0.22055 Eigenvalues --- 0.22639 0.23039 0.23270 0.23898 0.24065 Eigenvalues --- 0.24238 0.24570 0.24739 0.25004 0.25053 Eigenvalues --- 0.25122 0.25758 0.25868 0.27067 0.27715 Eigenvalues --- 0.28759 0.29307 0.29745 0.30392 0.31581 Eigenvalues --- 0.33113 0.33594 0.33935 0.34775 0.34963 Eigenvalues --- 0.34989 0.35041 0.35216 0.35386 0.35795 Eigenvalues --- 0.35931 0.35937 0.35975 0.36028 0.36075 Eigenvalues --- 0.36162 0.36293 0.36463 0.36519 0.36577 Eigenvalues --- 0.37214 0.41405 0.42177 0.42938 0.43276 Eigenvalues --- 0.43567 0.44582 0.45973 0.46065 0.47103 Eigenvalues --- 0.47198 0.47450 0.48105 0.48293 0.48399 Eigenvalues --- 0.48657 0.49898 0.50222 0.50855 0.52389 Eigenvalues --- 0.53545 0.53748 0.56122 0.57465 0.61404 Eigenvalues --- 0.64568 0.65381 1.28278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.37454779D-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: 0.83195 0.16805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 -0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 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3.13600 D78 -0.00262 0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D82 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D83 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 -0.00000 -0.00000 0.00000 0.00000 0.00373 D86 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D87 -3.14079 0.00000 -0.00000 0.00000 -0.00000 -3.14079 D88 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D89 -3.05884 0.00000 0.00001 0.00000 0.00001 -3.05883 D90 0.08256 0.00000 0.00001 0.00000 0.00001 0.08257 D91 0.08578 0.00000 0.00001 0.00000 0.00001 0.08580 D92 -3.05600 0.00000 0.00001 0.00000 0.00001 -3.05599 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 -0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00175 D100 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 -0.00000 0.00000 -3.13906 D102 0.00889 0.00000 0.00000 -0.00000 0.00000 0.00889 D103 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D104 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D106 0.00019 0.00000 -0.00000 0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D108 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 -0.00000 0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 -0.00000 -0.00000 -0.00000 3.13344 D112 -0.00486 -0.00000 -0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13844 D120 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.244572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570515 2.601829 2 9 0 -3.556456 -0.945741 1.733664 3 9 0 -6.924675 -0.955655 -1.506382 4 8 0 -0.782364 0.315532 -1.214387 5 7 0 -2.183181 1.986171 0.810084 6 7 0 1.563174 -1.044159 0.236821 7 7 0 -1.974610 2.727565 -0.298804 8 7 0 -3.796963 3.457342 0.804316 9 7 0 8.658688 0.774904 -1.744830 10 6 0 -1.502784 -0.184667 -0.115629 11 6 0 -0.864158 -1.546706 0.272609 12 6 0 -1.375813 0.813213 1.054987 13 6 0 -2.968339 -0.395542 -0.486547 14 6 0 -0.773676 -2.474261 -0.935781 15 6 0 0.491472 -1.365348 0.888599 16 6 0 -3.929329 -0.768449 0.445791 17 6 0 -3.407582 -0.220050 -1.795905 18 6 0 2.655854 -0.935378 1.065371 19 6 0 -5.260858 -0.963146 0.138698 20 6 0 -4.734909 -0.405271 -2.157411 21 6 0 -3.278556 2.424603 1.443612 22 6 0 2.396178 -1.184070 2.385805 23 6 0 -5.638403 -0.773936 -1.178601 24 6 0 3.952382 -0.572937 0.483680 25 6 0 -2.967396 3.596911 -0.254057 26 6 0 5.120592 -0.540810 1.252533 27 6 0 4.028771 -0.250225 -0.875018 28 6 0 6.331273 -0.193813 0.685538 29 6 0 5.234892 0.097450 -1.453344 30 6 0 6.394910 0.127978 -0.674327 31 6 0 7.643796 0.485067 -1.264966 32 1 0 -1.519388 -1.987155 1.024923 33 1 0 -0.332464 1.112526 1.137374 34 1 0 -1.699285 0.378659 1.995716 35 1 0 -0.097712 -2.051147 -1.674371 36 1 0 -1.754215 -2.608789 -1.389360 37 1 0 -0.395097 -3.448631 -0.632379 38 1 0 -1.020615 1.253148 -1.304480 39 1 0 -2.679140 0.062801 -2.540888 40 1 0 -5.972221 -1.247807 0.898234 41 1 0 -5.068743 -0.268259 -3.174903 42 1 0 -3.646970 1.972259 2.349074 43 1 0 3.070684 -1.162179 3.224202 44 1 0 -3.088494 4.355628 -1.008808 45 1 0 5.089035 -0.794179 2.302656 46 1 0 3.126084 -0.275583 -1.466778 47 1 0 7.228955 -0.172735 1.286088 48 1 0 5.285583 0.346202 -2.503466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431155 0.000000 3 F 8.721179 4.673638 0.000000 4 O 4.522108 4.239976 6.279265 0.000000 5 N 4.942350 3.366749 6.041699 2.975198 0.000000 6 N 2.557715 5.334870 8.665458 3.075111 4.852494 7 N 5.854588 4.486239 6.287091 2.842120 1.350110 8 N 7.009119 4.506515 5.881875 4.799369 2.183729 9 N 9.329629 12.816797 15.680973 9.467094 11.204503 10 C 3.788364 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343817 2.384487 3.809189 12 C 3.545008 2.882660 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953958 4.148033 6.361332 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978350 4.288661 16 C 5.208524 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248162 9.919722 4.310849 5.658346 19 C 6.518455 2.334353 2.339794 4.850027 4.315244 20 C 7.350032 4.101380 2.349859 4.126920 4.586539 21 C 5.786254 3.394198 5.781246 4.212376 1.339189 22 C 1.710787 5.992991 10.103445 5.031235 5.788252 23 C 7.460364 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621292 11.064230 5.107898 6.655877 25 C 6.973549 4.993367 6.160701 4.057591 2.083716 26 C 4.694502 8.699806 12.364149 6.454759 7.741221 27 C 4.962211 8.051375 10.994282 4.856158 6.813911 28 C 6.065378 9.971517 13.457529 7.380582 8.789981 29 C 6.276753 9.409201 12.205201 6.025947 7.982367 30 C 6.749415 10.294706 13.389470 7.200007 8.901685 31 C 8.172471 11.682664 14.641527 8.428017 10.155226 32 H 2.789561 2.395100 6.057114 3.295464 4.034117 33 H 3.240587 3.871195 7.397572 2.523566 2.072565 34 H 3.183501 2.296039 6.430380 3.339085 2.055231 35 H 4.384612 4.979913 6.916339 2.506293 5.178961 36 H 4.821517 3.970778 5.429568 3.086546 5.112262 37 H 3.909502 4.675126 7.043735 3.828529 5.900425 38 H 5.132740 4.527242 6.306941 0.971598 2.521956 39 H 6.389905 4.478686 4.486872 2.328355 3.895426 40 H 6.936105 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749471 5.411935 42 H 5.647375 2.983563 5.846416 4.863020 2.123997 43 H 2.443171 6.796141 11.060212 6.060584 6.583553 44 H 7.927254 5.987040 6.570661 4.656487 3.121264 45 H 4.424298 8.665520 12.604130 6.933569 7.927373 46 H 4.889409 7.439643 10.073819 3.960945 6.203864 47 H 6.763424 10.822336 14.447702 8.406665 9.668286 48 H 7.096959 9.889593 12.319879 6.203439 8.333759 6 7 8 9 10 6 N 0.000000 7 N 5.198914 0.000000 8 N 7.022580 2.251759 0.000000 9 N 7.588298 10.907378 12.993724 0.000000 10 C 3.203598 2.955888 4.401567 10.335888 0.000000 11 C 2.479067 4.452978 5.824479 10.007224 1.553615 12 C 3.571675 2.419928 3.593915 10.417853 1.543447 13 C 4.634498 3.282765 4.147007 11.753339 1.526402 14 C 2.980110 5.376521 6.881288 10.009053 2.538993 15 C 1.294806 4.923761 6.454156 8.844154 2.525774 16 C 5.503387 4.073999 4.243039 12.870080 2.558148 17 C 5.433189 3.603215 4.520617 12.107329 2.540244 18 C 1.375602 6.059647 7.810441 6.845167 4.387778 19 C 6.825218 4.961067 4.703909 14.153525 3.846275 20 C 6.768040 4.570376 4.956950 13.451821 3.829383 21 C 6.077088 2.197288 1.320604 12.465371 3.520354 22 C 2.309027 6.450721 7.899292 7.753629 4.738975 23 C 7.344327 5.143728 5.022606 14.391884 4.310510 24 C 2.447714 6.828969 8.740612 5.378871 5.501705 25 C 6.504348 1.320374 1.351967 12.056200 4.057658 26 C 3.733666 7.964346 9.783093 4.820105 6.772578 27 C 2.818810 6.726056 8.820903 4.821161 5.583822 28 C 4.864073 8.859519 10.766904 3.501709 7.874922 29 C 4.200172 7.760631 9.897490 3.502326 6.874980 30 C 5.054678 8.771985 10.823369 2.586346 7.923601 31 C 6.447314 9.923507 12.000305 1.159432 9.242805 32 H 3.318514 4.918137 5.905808 10.903841 2.133096 33 H 3.009273 2.714332 4.196647 9.447852 2.149971 34 H 3.970108 3.295145 3.911263 11.019814 2.194021 35 H 2.724926 5.315169 7.083206 9.201417 2.808496 36 H 4.012181 5.451107 6.766312 10.954647 2.749904 37 H 3.220531 6.383692 7.831299 10.052205 3.485320 38 H 3.785392 2.023709 4.124755 9.701110 1.926958 39 H 5.190207 3.553066 4.895184 11.388027 2.706831 40 H 7.567107 5.763452 5.184496 15.004687 4.704684 41 H 7.498279 5.178858 5.597474 13.841086 4.699171 42 H 6.380124 3.221573 2.148081 13.023937 3.914669 43 H 3.348277 7.279881 8.623248 7.724595 5.746878 44 H 7.235143 2.096529 2.143890 12.302829 4.891475 45 H 4.094125 8.310557 9.964006 5.620195 7.047814 46 H 2.436318 6.033253 8.186646 5.638310 4.822892 47 H 5.827643 9.779020 11.618108 3.482617 8.843541 48 H 4.826863 7.952473 10.154470 3.483841 7.215644 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844045 4.482839 17 C 3.536633 3.650110 1.392175 3.571938 4.870410 18 C 3.659601 4.394544 5.859303 4.258457 2.213747 19 C 4.437279 4.369051 2.443102 4.855180 5.814930 20 C 4.710688 4.804969 2.431594 4.632976 6.124947 21 C 4.792897 2.523497 3.431468 5.994565 5.374466 22 C 3.902166 4.470809 6.135979 4.769225 2.429485 23 C 5.049416 5.067310 2.784126 5.159034 6.496033 24 C 4.918520 5.535112 6.990650 5.288244 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147302 6.638952 8.275042 6.577944 4.716044 27 C 5.190247 5.836552 7.009392 5.292781 4.106864 28 C 7.333148 7.781373 9.375355 7.636061 5.959615 29 C 6.548326 7.106719 8.274705 6.556254 5.488580 30 C 7.509682 7.990257 9.379753 7.630769 6.286759 31 C 8.881302 9.318970 10.677023 8.928596 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753731 3.735308 39 H 3.714894 3.897704 2.124624 3.555819 4.884032 40 H 5.154905 5.039776 3.415740 5.647359 6.464768 41 H 5.585543 5.718328 3.413964 5.322378 6.973638 42 H 4.943568 2.859406 3.756032 6.230380 5.513557 43 H 4.933837 5.327195 7.129319 5.814303 3.485492 44 H 6.436400 4.443111 4.781298 7.211872 7.010412 45 H 6.334658 6.777510 8.535798 6.905182 4.843901 46 H 4.534673 5.273694 6.173916 4.508245 3.698185 47 H 8.271240 8.664152 10.352617 8.618343 6.853759 48 H 7.007783 7.566696 8.529090 6.864931 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742690 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408040 4.183935 6.830063 4.136323 4.805884 22 C 6.629362 7.218010 1.368512 7.983013 8.491157 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712983 1.466531 9.227950 9.081437 25 C 4.524541 4.140078 7.341898 5.119409 4.771197 26 C 9.088660 9.062319 2.503127 10.449570 10.429621 27 C 8.083592 7.493216 2.473752 9.371930 8.858367 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398907 8.655086 3.749946 10.668656 10.007266 30 C 10.423443 9.872584 4.258851 11.734925 11.240852 31 C 11.765850 11.086570 5.685745 13.061305 12.442729 32 H 2.761966 3.826880 4.305871 3.979018 4.792617 33 H 4.117499 4.453789 3.623416 5.440113 5.704458 34 H 2.948088 4.201562 4.643218 4.234827 5.203655 35 H 4.563080 3.784565 4.041443 5.579341 4.944273 36 H 3.389064 2.933424 5.317398 4.164090 3.785490 37 H 4.564715 4.566464 4.301988 5.517954 5.515590 38 H 3.951066 2.847705 4.891040 4.997438 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348685 4.695144 7.058884 4.013353 5.210055 43 H 7.541537 8.249668 2.209993 8.886762 9.511149 44 H 5.392498 4.653833 8.080502 5.858779 5.166830 45 H 9.207579 9.450944 2.733346 10.575044 10.795987 46 H 7.326643 6.542187 2.658613 8.566860 7.892339 47 H 11.205726 11.074152 4.641507 12.567286 12.451739 48 H 9.739363 8.740275 4.614599 10.950929 10.054588 21 22 23 24 25 21 C 0.000000 22 C 6.790645 0.000000 23 C 4.761883 8.799301 0.000000 24 C 7.886265 2.532457 9.735848 0.000000 25 C 2.086434 7.654710 5.205128 8.112657 0.000000 26 C 8.909314 3.020020 11.032712 1.398886 9.209023 27 C 8.119592 3.764359 9.686108 1.398585 8.008270 28 C 9.988974 4.399601 12.127848 2.417355 10.085518 29 C 9.289068 4.943648 10.911615 2.417915 8.997891 30 C 10.165436 5.203435 12.077597 2.792526 9.993142 31 C 11.419105 6.606939 13.342014 4.219440 11.104184 32 H 4.767975 4.222394 4.826355 5.677431 5.908833 33 H 3.239566 3.778680 6.088963 4.650592 3.879577 34 H 2.642878 4.400808 5.188585 5.927320 4.126346 35 H 6.314422 4.843175 5.707566 4.821364 6.492529 36 H 5.973641 5.788562 4.300933 6.341783 6.424284 37 H 6.864324 4.693494 5.911397 5.330645 7.509960 38 H 3.744678 5.588624 5.044688 5.591315 3.222820 39 H 4.670508 7.182329 3.363508 7.316369 4.219315 40 H 4.586923 8.499825 2.156208 9.956156 5.816188 41 H 5.637992 9.353354 2.136689 9.739545 5.280771 42 H 1.077129 6.817874 4.894066 8.228479 3.142867 43 H 7.506554 1.076265 9.766453 2.938547 8.438343 44 H 3.127194 8.502546 5.730906 8.723085 1.077017 45 H 9.006392 2.722206 11.278186 2.156294 9.524942 46 H 7.535302 4.024986 8.783373 2.139035 7.321024 47 H 10.824914 5.058450 13.115069 3.397051 10.979428 48 H 9.656275 5.881783 11.060897 3.397835 9.150880 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699351 4.992713 6.805591 6.223958 7.036274 34 H 6.921595 6.437953 8.156847 7.749704 8.526896 35 H 6.170785 4.572761 7.095824 5.753432 6.921185 36 H 7.649778 6.266601 8.689789 7.495027 8.626088 37 H 6.513919 5.464365 7.587806 6.704136 7.674508 38 H 6.889922 5.285912 7.752686 6.363110 7.526826 39 H 8.694264 6.918756 9.574092 7.988483 9.264269 40 H 11.120965 10.205852 12.350389 11.529918 12.542394 41 H 11.113011 9.383738 12.036150 10.452865 11.739898 42 H 9.186298 8.616914 10.345267 9.841787 10.648083 43 H 2.911306 4.307342 4.244289 5.305648 5.283324 44 H 9.822315 8.478634 10.597181 9.359939 10.388448 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353782 3.321063 0.000000 34 H 9.896289 2.563568 1.772995 0.000000 35 H 8.156650 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515152 1.770931 37 H 8.972064 2.479231 4.892862 4.822441 1.768374 38 H 8.698478 4.021748 2.540862 3.480893 3.450642 39 H 10.410058 4.273447 4.487585 4.651952 3.447231 40 H 13.895258 4.515573 6.118432 4.701897 6.463243 41 H 12.877266 5.761168 6.552453 6.205405 5.490121 42 H 11.947988 4.685824 3.632259 2.541240 6.706202 43 H 6.616601 5.156179 4.594622 5.161004 5.901272 44 H 11.411788 6.843176 4.766499 5.174297 7.101726 45 H 4.570690 6.835719 5.863963 6.895727 6.655754 46 H 4.585742 5.542424 4.546428 5.975038 3.686270 47 H 2.666959 8.938335 7.671315 8.973354 8.122364 48 H 2.667270 8.012598 6.738354 8.308554 5.951012 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052687 4.603196 2.386700 0.000000 40 H 4.987678 6.187949 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208415 6.989262 4.556679 5.338020 4.228540 43 H 6.830613 5.666808 6.563649 8.233912 9.337643 44 H 7.101283 8.264535 3.740178 4.576374 6.584160 45 H 7.984601 6.762858 7.384498 9.194503 11.159281 46 H 5.409913 4.812813 4.422496 5.913447 9.450802 47 H 9.684509 8.516935 8.763538 10.624104 13.250557 48 H 7.715696 7.083209 6.482920 7.969852 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392204 7.464410 0.000000 44 H 5.476649 4.155445 9.289782 0.000000 45 H 11.552519 9.163685 2.249091 10.215591 0.000000 46 H 8.370958 8.092452 4.774349 7.763945 4.281442 47 H 13.082161 11.136278 4.693240 11.498799 2.449257 48 H 10.394251 10.294742 6.323541 9.403971 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258028612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859819648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3109 587. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003329 -0.000002075 2 9 0.000000395 -0.000003524 -0.000000934 3 9 0.000000163 -0.000000193 -0.000000682 4 8 -0.000000227 0.000001391 0.000000636 5 7 -0.000000420 -0.000001830 0.000002859 6 7 0.000000339 0.000000197 -0.000001445 7 7 -0.000001071 -0.000000368 0.000004106 8 7 -0.000001078 -0.000002166 0.000004966 9 7 -0.000000318 0.000005240 0.000000556 10 6 0.000000041 -0.000000342 0.000000006 11 6 0.000000468 -0.000000594 -0.000001937 12 6 -0.000000295 -0.000001822 0.000001361 13 6 0.000000013 -0.000000341 -0.000000127 14 6 0.000000710 0.000001009 -0.000003198 15 6 0.000000433 -0.000001104 -0.000001749 16 6 0.000000211 -0.000001907 -0.000000694 17 6 -0.000000056 0.000001342 0.000000104 18 6 0.000000349 -0.000000590 -0.000001245 19 6 0.000000356 -0.000001887 -0.000000823 20 6 -0.000000088 0.000001405 -0.000000100 21 6 -0.000000668 -0.000003110 0.000003750 22 6 0.000000520 -0.000002516 -0.000001672 23 6 0.000000131 -0.000000234 -0.000000464 24 6 0.000000119 0.000000621 -0.000000967 25 6 -0.000001267 -0.000000625 0.000005382 26 6 0.000000345 -0.000000024 -0.000000967 27 6 0.000000034 0.000002516 -0.000000554 28 6 0.000000138 0.000001217 -0.000000836 29 6 0.000000019 0.000003680 0.000000023 30 6 0.000000011 0.000003036 -0.000000133 31 6 -0.000000693 0.000004088 0.000000443 32 1 0.000000686 -0.000001896 -0.000002482 33 1 -0.000000335 -0.000001667 0.000001686 34 1 0.000000003 -0.000003291 0.000000752 35 1 0.000000526 0.000002267 -0.000002672 36 1 0.000000716 0.000001330 -0.000003317 37 1 0.000001051 0.000000726 -0.000004560 38 1 -0.000000515 0.000001455 0.000001926 39 1 -0.000000225 0.000002597 0.000000398 40 1 0.000000441 -0.000003172 -0.000001167 41 1 -0.000000171 0.000002697 0.000000106 42 1 -0.000000529 -0.000004436 0.000003165 43 1 0.000000571 -0.000003421 -0.000001677 44 1 -0.000001522 0.000000358 0.000006329 45 1 0.000000365 -0.000001499 -0.000001261 46 1 -0.000000062 0.000003000 -0.000000465 47 1 0.000000044 0.000000598 -0.000000613 48 1 -0.000000344 0.000005117 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006329 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000051 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 DE= -2.73D-12 DEPred=-2.24D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00148 0.00244 0.00329 0.00378 0.00620 Eigenvalues --- 0.00770 0.00982 0.01387 0.01430 0.01599 Eigenvalues --- 0.01699 0.01870 0.01951 0.02110 0.02123 Eigenvalues --- 0.02179 0.02186 0.02194 0.02226 0.02233 Eigenvalues --- 0.02239 0.02248 0.02256 0.02270 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02333 0.02443 Eigenvalues --- 0.02517 0.02544 0.03193 0.03389 0.04026 Eigenvalues --- 0.04945 0.05140 0.05327 0.05510 0.05670 Eigenvalues --- 0.05744 0.05843 0.05968 0.06279 0.06510 Eigenvalues --- 0.07741 0.08110 0.08577 0.09286 0.12389 Eigenvalues --- 0.14775 0.15373 0.15580 0.15922 0.15980 Eigenvalues --- 0.15997 0.16001 0.16002 0.16008 0.16009 Eigenvalues --- 0.16023 0.16057 0.16076 0.16702 0.17069 Eigenvalues --- 0.17899 0.19569 0.20259 0.22007 0.22054 Eigenvalues --- 0.22610 0.23008 0.23255 0.23889 0.24050 Eigenvalues --- 0.24183 0.24553 0.24736 0.25010 0.25049 Eigenvalues --- 0.25139 0.25777 0.25881 0.27075 0.27775 Eigenvalues --- 0.28759 0.29248 0.29740 0.30377 0.31641 Eigenvalues --- 0.33075 0.33583 0.33865 0.34796 0.34967 Eigenvalues --- 0.34996 0.35046 0.35211 0.35393 0.35772 Eigenvalues --- 0.35931 0.35943 0.35969 0.36033 0.36073 Eigenvalues --- 0.36157 0.36289 0.36461 0.36513 0.36576 Eigenvalues --- 0.37117 0.41518 0.42243 0.42935 0.43203 Eigenvalues --- 0.43552 0.44511 0.45936 0.46053 0.47079 Eigenvalues --- 0.47189 0.47462 0.48097 0.48253 0.48392 Eigenvalues --- 0.48641 0.49753 0.50242 0.50725 0.52490 Eigenvalues --- 0.53562 0.53731 0.56142 0.57443 0.61495 Eigenvalues --- 0.64828 0.65394 1.28284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.70064178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47993431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 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-0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.682330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743663 -1.570533 2.601813 2 9 0 -3.556449 -0.945749 1.733662 3 9 0 -6.924686 -0.955640 -1.506365 4 8 0 -0.782370 0.315534 -1.214396 5 7 0 -2.183173 1.986166 0.810091 6 7 0 1.563173 -1.044163 0.236809 7 7 0 -1.974612 2.727561 -0.298798 8 7 0 -3.796949 3.457344 0.804345 9 7 0 8.658697 0.774905 -1.744811 10 6 0 -1.502785 -0.184670 -0.115638 11 6 0 -0.864159 -1.546711 0.272590 12 6 0 -1.375806 0.813204 1.054982 13 6 0 -2.968343 -0.395540 -0.486549 14 6 0 -0.773677 -2.474257 -0.935807 15 6 0 0.491470 -1.365359 0.888583 16 6 0 -3.929329 -0.768450 0.445793 17 6 0 -3.407593 -0.220041 -1.795904 18 6 0 2.655851 -0.935382 1.065363 19 6 0 -5.260859 -0.963142 0.138706 20 6 0 -4.734922 -0.405257 -2.157403 21 6 0 -3.278538 2.424601 1.443633 22 6 0 2.396171 -1.184082 2.385795 23 6 0 -5.638411 -0.773924 -1.178590 24 6 0 3.952380 -0.572937 0.483678 25 6 0 -2.967394 3.596911 -0.254037 26 6 0 5.120575 -0.540740 1.252552 27 6 0 4.028788 -0.250292 -0.875035 28 6 0 6.331259 -0.193743 0.685562 29 6 0 5.234911 0.097382 -1.453356 30 6 0 6.394913 0.127979 -0.674319 31 6 0 7.643802 0.485068 -1.264952 32 1 0 -1.519390 -1.987166 1.024900 33 1 0 -0.332456 1.112516 1.137364 34 1 0 -1.699272 0.378647 1.995712 35 1 0 -0.097712 -2.051138 -1.674393 36 1 0 -1.754216 -2.608780 -1.389388 37 1 0 -0.395100 -3.448630 -0.632412 38 1 0 -1.020619 1.253151 -1.304483 39 1 0 -2.679154 0.062812 -2.540889 40 1 0 -5.972218 -1.247805 0.898244 41 1 0 -5.068761 -0.268240 -3.174893 42 1 0 -3.646944 1.972256 2.349099 43 1 0 3.070675 -1.162198 3.224194 44 1 0 -3.088498 4.355630 -1.008785 45 1 0 5.089004 -0.794051 2.302689 46 1 0 3.126113 -0.275702 -1.466811 47 1 0 7.228928 -0.172610 1.286128 48 1 0 5.285617 0.346081 -2.503489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431140 0.000000 3 F 8.721169 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942341 3.366748 6.041699 2.975198 0.000000 6 N 2.557715 5.334864 8.665462 3.075117 4.852489 7 N 5.854585 4.486235 6.287083 2.842118 1.350110 8 N 7.009107 4.506517 5.881882 4.799372 2.183729 9 N 9.329629 12.816794 15.680990 9.467106 11.204499 10 C 3.788361 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809189 12 C 3.545001 2.882659 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823170 14 C 3.953959 4.148038 6.361339 2.803681 4.993016 15 C 1.743805 4.156426 7.804038 2.978353 4.288658 16 C 5.208513 1.352435 3.580241 3.719489 3.281719 17 C 6.196504 3.606473 3.604842 2.741676 3.627362 18 C 2.533882 6.248152 9.919722 4.310854 5.658335 19 C 6.518443 2.334353 2.339794 4.850027 4.315243 20 C 7.350026 4.101380 2.349859 4.126920 4.586539 21 C 5.786240 3.394202 5.781254 4.212379 1.339189 22 C 1.710787 5.992976 10.103439 5.031238 5.788239 23 C 7.460355 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621283 11.064235 5.107905 6.655867 25 C 6.973542 4.993365 6.160698 4.057591 2.083716 26 C 4.694501 8.699784 12.364145 6.454750 7.741173 27 C 4.962213 8.051383 10.994302 4.856188 6.813945 28 C 6.065377 9.971498 13.457529 7.380577 8.789940 29 C 6.276754 9.409209 12.205223 6.025974 7.982397 30 C 6.749416 10.294701 13.389483 7.200018 8.901679 31 C 8.172471 11.682659 14.641542 8.428029 10.155222 32 H 2.789559 2.395100 6.057109 3.295463 4.034119 33 H 3.240585 3.871195 7.397571 2.523565 2.072565 34 H 3.183487 2.296040 6.430382 3.339085 2.055231 35 H 4.384613 4.979918 6.916352 2.506291 5.178960 36 H 4.821518 3.970788 5.429578 3.086539 5.112263 37 H 3.909506 4.675130 7.043741 3.828527 5.900425 38 H 5.132741 4.527242 6.306942 0.971598 2.521956 39 H 6.389904 4.478686 4.486872 2.328356 3.895427 40 H 6.936091 2.573928 2.602825 5.817371 4.982289 41 H 8.297623 5.180735 2.588621 4.749472 5.411936 42 H 5.647357 2.983572 5.846432 4.863025 2.123997 43 H 2.443170 6.796124 11.060203 6.060588 6.583540 44 H 7.927249 5.987037 6.570655 4.656487 3.121263 45 H 4.424296 8.665487 12.604116 6.933549 7.927295 46 H 4.889413 7.439666 10.073849 3.960999 6.203938 47 H 6.763422 10.822309 14.447696 8.406652 9.668224 48 H 7.096962 9.889610 12.319911 6.203479 8.333817 6 7 8 9 10 6 N 0.000000 7 N 5.198913 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588299 10.907386 12.993721 0.000000 10 C 3.203599 2.955885 4.401570 10.335893 0.000000 11 C 2.479068 4.452976 5.824482 10.007227 1.553615 12 C 3.571669 2.419927 3.593915 10.417847 1.543447 13 C 4.634500 3.282760 4.147012 11.753349 1.526402 14 C 2.980112 5.376517 6.881293 10.009057 2.538993 15 C 1.294806 4.923761 6.454153 8.844155 2.525774 16 C 5.503387 4.073993 4.243043 12.870084 2.558147 17 C 5.433195 3.603209 4.520625 12.107347 2.540244 18 C 1.375602 6.059643 7.810429 6.845168 4.387777 19 C 6.825218 4.961060 4.703914 14.153532 3.846275 20 C 6.768046 4.570369 4.956958 13.451841 3.829383 21 C 6.077081 2.197287 1.320604 12.465362 3.520358 22 C 2.309027 6.450716 7.899276 7.753629 4.738972 23 C 7.344331 5.143720 5.022614 14.391899 4.310510 24 C 2.447715 6.828967 8.740600 5.378871 5.501705 25 C 6.504347 1.320374 1.351967 12.056206 4.057658 26 C 3.733668 7.964305 9.783037 4.820105 6.772564 27 C 2.818809 6.726103 8.820943 4.821161 5.583841 28 C 4.864076 8.859484 10.766853 3.501708 7.874912 29 C 4.200172 7.760675 9.897528 3.502326 6.874998 30 C 5.054680 8.771989 10.823362 2.586345 7.923604 31 C 6.447316 9.923513 12.000300 1.159432 9.242809 32 H 3.318514 4.918135 5.905811 10.903842 2.133095 33 H 3.009264 2.714334 4.196645 9.447843 2.149971 34 H 3.970097 3.295145 3.911263 11.019803 2.194021 35 H 2.724928 5.315165 7.083211 9.201422 2.808497 36 H 4.012183 5.451101 6.766320 10.954652 2.749903 37 H 3.220534 6.383689 7.831304 10.052209 3.485320 38 H 3.785395 2.023707 4.124758 9.701122 1.926958 39 H 5.190216 3.553061 4.895192 11.388050 2.706831 40 H 7.567106 5.763445 5.184500 15.004691 4.704684 41 H 7.498287 5.178851 5.597483 13.841111 4.699171 42 H 6.380115 3.221573 2.148081 13.023922 3.914674 43 H 3.348277 7.279877 8.623229 7.724595 5.746875 44 H 7.235144 2.096529 2.143890 12.302841 4.891474 45 H 4.094130 8.310485 9.963912 5.620194 7.047789 46 H 2.436316 6.033344 8.186731 5.638310 4.822930 47 H 5.827646 9.778963 11.618030 3.482616 8.843523 48 H 4.826863 7.952549 10.154542 3.483841 7.215672 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056052 0.000000 15 C 1.500022 2.874116 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389898 3.844052 4.482836 17 C 3.536633 3.650110 1.392175 3.571942 4.870412 18 C 3.659602 4.394533 5.859302 4.258460 2.213747 19 C 4.437279 4.369051 2.443102 4.855188 5.814928 20 C 4.710689 4.804969 2.431594 4.632982 6.124949 21 C 4.792900 2.523497 3.431475 5.994570 5.374461 22 C 3.902165 4.470797 6.135974 4.769228 2.429484 23 C 5.049416 5.067310 2.784126 5.159042 6.496033 24 C 4.918521 5.535101 6.990652 5.288249 3.573483 25 C 5.581915 3.463482 3.999216 6.491247 6.155764 26 C 6.147305 6.638913 8.275032 6.577964 4.716045 27 C 5.190248 5.836576 7.009411 5.292767 4.106865 28 C 7.333151 7.781340 9.375348 7.636079 5.959617 29 C 6.548328 7.106739 8.274724 6.556243 5.488581 30 C 7.509685 7.990250 9.379760 7.630773 6.286761 31 C 8.881304 9.318964 10.677031 8.928600 7.695300 32 H 1.090549 2.804210 2.630061 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166252 2.623091 34 H 2.715431 1.085561 2.893359 4.193995 3.011086 35 H 2.152355 4.157821 3.520298 1.086954 2.717770 36 H 2.163876 4.222336 2.680980 1.088709 3.431960 37 H 2.157855 4.687463 3.995524 1.088472 2.727535 38 H 3.217277 2.426270 2.679706 3.753728 3.735311 39 H 3.714894 3.897704 2.124624 3.555819 4.884036 40 H 5.154906 5.039775 3.415740 5.647367 6.464764 41 H 5.585544 5.718328 3.413964 5.322383 6.973641 42 H 4.943573 2.859407 3.756043 6.230389 5.513551 43 H 4.933836 5.327183 7.129313 5.814306 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334663 6.777449 8.535778 6.905214 4.843905 46 H 4.534673 5.273749 6.173951 4.508212 3.698185 47 H 8.271244 8.664104 10.352604 8.618368 6.853760 48 H 7.007783 7.566735 8.529120 6.864909 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742693 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080271 2.420736 0.000000 21 C 3.408047 4.183943 6.830048 4.136331 4.805893 22 C 6.629352 7.218009 1.368512 7.983003 8.491155 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884224 7.712991 1.466531 9.227949 9.081445 25 C 4.524539 4.140078 7.341892 5.119406 4.771196 26 C 9.088645 9.062316 2.503128 10.449558 10.429620 27 C 8.083606 7.493241 2.473752 9.371945 8.858391 28 C 10.279466 10.050054 3.768673 11.630487 11.427491 29 C 9.398921 8.655112 3.749947 10.668672 10.007293 30 C 10.423445 9.872598 4.258852 11.734930 11.240868 31 C 11.765853 11.086587 5.685746 13.061311 12.442747 32 H 2.761963 3.826876 4.305871 3.979015 4.792613 33 H 4.117499 4.453789 3.623403 5.440113 5.704457 34 H 2.948089 4.201564 4.643201 4.234828 5.203656 35 H 4.563087 3.784573 4.041446 5.579351 4.944284 36 H 3.389074 2.933426 5.317401 4.164102 3.785495 37 H 4.564719 4.566466 4.301994 5.517960 5.515593 38 H 3.951066 2.847706 4.891041 4.997438 4.156180 39 H 3.342783 1.079644 6.516420 3.859794 2.142973 40 H 2.146600 3.859020 8.635341 1.078871 3.402612 41 H 3.828561 2.159493 8.837108 3.391125 1.079587 42 H 3.348699 4.695158 7.058864 4.013368 5.210070 43 H 7.541525 8.249666 2.209994 8.886749 9.511145 44 H 5.392493 4.653831 8.080498 5.858773 5.166825 45 H 9.207554 9.450932 2.733346 10.575022 10.795976 46 H 7.326671 6.542225 2.658615 8.566888 7.892375 47 H 11.205707 11.074147 4.641507 12.567271 12.451736 48 H 9.739387 8.740312 4.614599 10.950955 10.054625 21 22 23 24 25 21 C 0.000000 22 C 6.790626 0.000000 23 C 4.761892 8.799295 0.000000 24 C 7.886249 2.532457 9.735852 0.000000 25 C 2.086434 7.654701 5.205126 8.112652 0.000000 26 C 8.909258 3.020018 11.032706 1.398887 9.208974 27 C 8.119624 3.764361 9.686127 1.398585 8.008318 28 C 9.988924 4.399600 12.127847 2.417356 10.085476 29 C 9.289097 4.943650 10.911636 2.417915 8.997937 30 C 10.165425 5.203435 12.077608 2.792527 9.993143 31 C 11.419095 6.606939 13.342027 4.219440 11.104187 32 H 4.767979 4.222392 4.826351 5.677432 5.908833 33 H 3.239563 3.778670 6.088962 4.650578 3.879577 34 H 2.642877 4.400789 5.188586 5.927304 4.126345 35 H 6.314427 4.843178 5.707578 4.821368 6.492530 36 H 5.973650 5.788565 4.300942 6.341787 6.424284 37 H 6.864329 4.693500 5.911402 5.330651 7.509960 38 H 3.744681 5.588624 5.044689 5.591318 3.222821 39 H 4.670516 7.182332 3.363508 7.316381 4.219316 40 H 4.586930 8.499813 2.156208 9.956152 5.816184 41 H 5.638002 9.353354 2.136689 9.739556 5.280770 42 H 1.077129 6.817849 4.894082 8.228458 3.142867 43 H 7.506533 1.076265 9.766445 2.938547 8.438334 44 H 3.127194 8.502540 5.730900 8.723083 1.077017 45 H 9.006301 2.722202 11.278171 2.156295 9.524859 46 H 7.535375 4.024990 8.783404 2.139035 7.321118 47 H 10.824840 5.058446 13.115061 3.397051 10.979361 48 H 9.656333 5.881785 11.060929 3.397835 9.150962 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709013 3.709598 2.447051 2.447151 1.426914 32 H 6.799493 6.116270 8.060037 7.490506 8.366443 33 H 5.699305 4.992739 6.805551 6.223978 7.036263 34 H 6.921552 6.437967 8.156810 7.749715 8.526883 35 H 6.170804 4.572747 7.095841 5.753422 6.921191 36 H 7.649796 6.266590 8.689805 7.495018 8.626093 37 H 6.513953 5.464340 7.587835 6.704116 7.674514 38 H 6.889902 5.285951 7.752670 6.363146 7.526835 39 H 8.694265 6.918785 9.574098 7.988514 9.264288 40 H 11.120951 10.205864 12.350377 11.529931 12.542395 41 H 11.113014 9.383765 12.036158 10.452896 11.739918 42 H 9.186237 8.616938 10.345213 9.841807 10.648066 43 H 2.911301 4.307346 4.244286 5.305651 5.283324 44 H 9.822269 8.478689 10.597142 9.359993 10.388455 45 H 1.080718 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151577 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353771 3.321067 0.000000 34 H 9.896276 2.563572 1.772995 0.000000 35 H 8.156655 3.051466 4.239079 4.683858 0.000000 36 H 9.894954 2.504063 4.717406 4.515156 1.770931 37 H 8.972069 2.479231 4.892860 4.822442 1.768374 38 H 8.698489 4.021748 2.540859 3.480893 3.450640 39 H 10.410079 4.273443 4.487585 4.651953 3.447237 40 H 13.895261 4.515571 6.118432 4.701899 6.463253 41 H 12.877290 5.761163 6.552452 6.205406 5.490132 42 H 11.947972 4.685831 3.632256 2.541239 6.706209 43 H 6.616601 5.156177 4.594614 5.160985 5.901275 44 H 11.411798 6.843175 4.766500 5.174297 7.101726 45 H 4.570689 6.835725 5.863890 6.895662 6.655785 46 H 4.585742 5.542421 4.546490 5.975080 3.686233 47 H 2.666959 8.938339 7.671258 8.973302 8.122389 48 H 2.667270 8.012595 6.738395 8.308582 5.950990 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931906 4.790584 0.000000 39 H 3.052683 4.603196 2.386702 0.000000 40 H 4.987691 6.187955 5.968678 4.938585 0.000000 41 H 4.433099 6.198564 4.711742 2.494348 4.285583 42 H 6.208429 6.989270 4.556683 5.338031 4.228555 43 H 6.830615 5.666813 6.563651 8.233915 9.337627 44 H 7.101280 8.264534 3.740179 4.576373 6.584154 45 H 7.984631 6.762914 7.384458 9.194495 11.159256 46 H 5.409885 4.812757 4.422571 5.913490 9.450826 47 H 9.684533 8.516977 8.763509 10.624103 13.250538 48 H 7.715677 7.083170 6.482978 7.969894 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128284 0.000000 43 H 10.392203 7.464381 0.000000 44 H 5.476644 4.155445 9.289776 0.000000 45 H 11.552513 9.163591 2.249079 10.215509 0.000000 46 H 8.370995 8.092514 4.774356 7.764047 4.281443 47 H 13.082163 11.136199 4.693234 11.498733 2.449256 48 H 10.394292 10.294790 6.323545 9.404064 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258463607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860254686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3323 2921. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000640 -0.000003331 -0.000002057 2 9 0.000000419 -0.000003549 -0.000000864 3 9 0.000000198 -0.000000195 -0.000000661 4 8 -0.000000171 0.000001319 0.000000589 5 7 -0.000000954 -0.000001717 0.000003226 6 7 0.000000239 0.000000136 -0.000001414 7 7 -0.000000863 -0.000000131 0.000003862 8 7 -0.000001084 -0.000002633 0.000005345 9 7 -0.000000487 0.000005213 0.000000615 10 6 0.000000073 -0.000000295 -0.000000054 11 6 0.000000563 -0.000000761 -0.000001895 12 6 -0.000000144 -0.000001960 0.000001369 13 6 0.000000143 -0.000000268 -0.000000344 14 6 0.000000693 0.000001045 -0.000003214 15 6 0.000000515 -0.000000957 -0.000001776 16 6 0.000000325 -0.000001891 -0.000000524 17 6 -0.000000158 0.000001328 0.000000015 18 6 0.000000313 -0.000000606 -0.000001425 19 6 0.000000177 -0.000001932 -0.000000786 20 6 0.000000027 0.000001412 -0.000000034 21 6 -0.000000795 -0.000003013 0.000003757 22 6 0.000000529 -0.000002454 -0.000001595 23 6 0.000000114 -0.000000201 -0.000000709 24 6 0.000000331 0.000000623 -0.000000841 25 6 -0.000001128 -0.000000520 0.000005150 26 6 0.000000112 -0.000000086 -0.000000922 27 6 -0.000000061 0.000002499 -0.000000482 28 6 -0.000000015 0.000001012 -0.000000285 29 6 -0.000000366 0.000003722 -0.000000238 30 6 -0.000000183 0.000003026 -0.000000180 31 6 0.000000092 0.000004260 0.000000106 32 1 0.000000665 -0.000001920 -0.000002472 33 1 -0.000000270 -0.000001678 0.000001723 34 1 -0.000000040 -0.000003281 0.000000770 35 1 0.000000502 0.000002248 -0.000002658 36 1 0.000000726 0.000001335 -0.000003310 37 1 0.000001032 0.000000747 -0.000004558 38 1 -0.000000597 0.000001449 0.000001927 39 1 -0.000000249 0.000002617 0.000000460 40 1 0.000000419 -0.000003191 -0.000001120 41 1 -0.000000161 0.000002689 0.000000161 42 1 -0.000000442 -0.000004364 0.000002932 43 1 0.000000589 -0.000003438 -0.000001665 44 1 -0.000001521 0.000000406 0.000006284 45 1 0.000000402 -0.000001508 -0.000001384 46 1 -0.000000030 0.000003046 -0.000000457 47 1 0.000000192 0.000000575 -0.000000587 48 1 -0.000000309 0.000005170 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000001893 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 0.000000060 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= 2.50D-11 DEPred=-1.68D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00129 0.00245 0.00333 0.00367 0.00624 Eigenvalues --- 0.00771 0.00982 0.01400 0.01440 0.01598 Eigenvalues --- 0.01712 0.01870 0.01947 0.02113 0.02123 Eigenvalues --- 0.02180 0.02186 0.02191 0.02227 0.02232 Eigenvalues --- 0.02238 0.02249 0.02256 0.02274 0.02285 Eigenvalues --- 0.02298 0.02316 0.02321 0.02333 0.02451 Eigenvalues --- 0.02520 0.02545 0.03182 0.03410 0.04030 Eigenvalues --- 0.04943 0.05162 0.05311 0.05537 0.05670 Eigenvalues --- 0.05749 0.05926 0.05964 0.06369 0.06559 Eigenvalues --- 0.07737 0.08129 0.08587 0.09278 0.12489 Eigenvalues --- 0.14830 0.15365 0.15587 0.15953 0.15982 Eigenvalues --- 0.15999 0.16002 0.16002 0.16007 0.16011 Eigenvalues --- 0.16024 0.16057 0.16077 0.16835 0.17081 Eigenvalues --- 0.17886 0.19559 0.20281 0.22029 0.22064 Eigenvalues --- 0.22630 0.23030 0.23293 0.23932 0.24087 Eigenvalues --- 0.24213 0.24564 0.24736 0.25007 0.25054 Eigenvalues --- 0.25127 0.25807 0.25898 0.27095 0.27769 Eigenvalues --- 0.28733 0.29311 0.29733 0.30370 0.31598 Eigenvalues --- 0.33075 0.33582 0.33898 0.34804 0.34974 Eigenvalues --- 0.35007 0.35042 0.35211 0.35390 0.35795 Eigenvalues --- 0.35931 0.35942 0.35981 0.36032 0.36073 Eigenvalues --- 0.36164 0.36320 0.36474 0.36514 0.36592 Eigenvalues --- 0.37122 0.41497 0.42263 0.42934 0.43165 Eigenvalues --- 0.43655 0.44675 0.46002 0.46046 0.47109 Eigenvalues --- 0.47212 0.47445 0.48104 0.48237 0.48396 Eigenvalues --- 0.48655 0.49836 0.50224 0.50978 0.52530 Eigenvalues --- 0.53555 0.53763 0.56065 0.57482 0.61462 Eigenvalues --- 0.64602 0.65396 1.28325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.44252796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50939 0.49061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 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0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.326745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570527 2.601820 2 9 0 -3.556451 -0.945742 1.733664 3 9 0 -6.924682 -0.955647 -1.506370 4 8 0 -0.782368 0.315531 -1.214394 5 7 0 -2.183175 1.986169 0.810085 6 7 0 1.563173 -1.044161 0.236814 7 7 0 -1.974612 2.727562 -0.298804 8 7 0 -3.796953 3.457345 0.804332 9 7 0 8.658692 0.774909 -1.744817 10 6 0 -1.502784 -0.184669 -0.115635 11 6 0 -0.864159 -1.546709 0.272598 12 6 0 -1.375808 0.813209 1.054982 13 6 0 -2.968341 -0.395541 -0.486549 14 6 0 -0.773677 -2.474260 -0.935795 15 6 0 0.491470 -1.365354 0.888590 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407589 -0.220047 -1.795905 18 6 0 2.655852 -0.935381 1.065367 19 6 0 -5.260858 -0.963143 0.138704 20 6 0 -4.734917 -0.405266 -2.157406 21 6 0 -3.278543 2.424604 1.443623 22 6 0 2.396174 -1.184079 2.385800 23 6 0 -5.638408 -0.773930 -1.178594 24 6 0 3.952381 -0.572937 0.483679 25 6 0 -2.967394 3.596911 -0.254049 26 6 0 5.120583 -0.540777 1.252543 27 6 0 4.028779 -0.250256 -0.875026 28 6 0 6.331265 -0.193779 0.685552 29 6 0 5.234902 0.097419 -1.453348 30 6 0 6.394911 0.127981 -0.674321 31 6 0 7.643799 0.485070 -1.264956 32 1 0 -1.519390 -1.987161 1.024910 33 1 0 -0.332458 1.112521 1.137365 34 1 0 -1.699276 0.378654 1.995712 35 1 0 -0.097712 -2.051144 -1.674383 36 1 0 -1.754216 -2.608785 -1.389375 37 1 0 -0.395100 -3.448632 -0.632396 38 1 0 -1.020618 1.253147 -1.304486 39 1 0 -2.679149 0.062803 -2.540890 40 1 0 -5.972219 -1.247803 0.898242 41 1 0 -5.068754 -0.268253 -3.174897 42 1 0 -3.646951 1.972261 2.349089 43 1 0 3.070679 -1.162192 3.224197 44 1 0 -3.088497 4.355629 -1.008799 45 1 0 5.089019 -0.794119 2.302672 46 1 0 3.126099 -0.275639 -1.466793 47 1 0 7.228941 -0.172674 1.286110 48 1 0 5.285600 0.346147 -2.503475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721172 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942347 3.366747 6.041699 2.975199 0.000000 6 N 2.557715 5.334866 8.665460 3.075115 4.852490 7 N 5.854590 4.486235 6.287085 2.842120 1.350110 8 N 7.009114 4.506515 5.881882 4.799372 2.183729 9 N 9.329629 12.816793 15.680983 9.467100 11.204498 10 C 3.788364 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545006 2.882659 6.362341 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411195 2.823170 14 C 3.953958 4.148037 6.361336 2.803682 4.993016 15 C 1.743805 4.156428 7.804038 2.978352 4.288660 16 C 5.208517 1.352435 3.580241 3.719489 3.281718 17 C 6.196506 3.606473 3.604841 2.741675 3.627363 18 C 2.533882 6.248155 9.919721 4.310852 5.658340 19 C 6.518447 2.334353 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126920 4.586540 21 C 5.786247 3.394199 5.781253 4.212379 1.339189 22 C 1.710787 5.992982 10.103441 5.031238 5.788246 23 C 7.460358 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621286 11.064233 5.107903 6.655870 25 C 6.973548 4.993364 6.160700 4.057593 2.083716 26 C 4.694502 8.699793 12.364147 6.454756 7.741196 27 C 4.962212 8.051377 10.994293 4.856173 6.813925 28 C 6.065377 9.971506 13.457529 7.380580 8.789959 29 C 6.276754 9.409203 12.205213 6.025961 7.982379 30 C 6.749415 10.294701 13.389478 7.200013 8.901679 31 C 8.172471 11.682660 14.641536 8.428023 10.155221 32 H 2.789560 2.395100 6.057110 3.295463 4.034118 33 H 3.240589 3.871195 7.397572 2.523566 2.072565 34 H 3.183494 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979917 6.916348 2.506292 5.178961 36 H 4.821517 3.970785 5.429574 3.086540 5.112263 37 H 3.909503 4.675129 7.043737 3.828527 5.900425 38 H 5.132744 4.527241 6.306940 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895428 40 H 6.936096 2.573928 2.602825 5.817371 4.982288 41 H 8.297625 5.180735 2.588621 4.749471 5.411937 42 H 5.647365 2.983568 5.846429 4.863024 2.123997 43 H 2.443171 6.796131 11.060206 6.060588 6.583548 44 H 7.927254 5.987037 6.570658 4.656489 3.121263 45 H 4.424296 8.665501 12.604122 6.933560 7.927334 46 H 4.889411 7.439653 10.073836 3.960972 6.203897 47 H 6.763423 10.822320 14.447699 8.406660 9.668254 48 H 7.096961 9.889600 12.319897 6.203459 8.333784 6 7 8 9 10 6 N 0.000000 7 N 5.198913 0.000000 8 N 7.022576 2.251759 0.000000 9 N 7.588299 10.907381 12.993718 0.000000 10 C 3.203598 2.955886 4.401570 10.335890 0.000000 11 C 2.479067 4.452977 5.824481 10.007226 1.553615 12 C 3.571670 2.419928 3.593915 10.417847 1.543447 13 C 4.634499 3.282761 4.147012 11.753344 1.526402 14 C 2.980112 5.376519 6.881292 10.009057 2.538993 15 C 1.294806 4.923762 6.454154 8.844155 2.525774 16 C 5.503386 4.073994 4.243042 12.870081 2.558147 17 C 5.433192 3.603212 4.520625 12.107340 2.540244 18 C 1.375602 6.059646 7.810434 6.845167 4.387777 19 C 6.825217 4.961062 4.703912 14.153528 3.846275 20 C 6.768044 4.570372 4.956958 13.451833 3.829383 21 C 6.077082 2.197288 1.320604 12.465361 3.520357 22 C 2.309027 6.450721 7.899284 7.753629 4.738974 23 C 7.344329 5.143722 5.022613 14.391893 4.310510 24 C 2.447715 6.828969 8.740604 5.378871 5.501704 25 C 6.504347 1.320374 1.351967 12.056201 4.057658 26 C 3.733667 7.964327 9.783063 4.820105 6.772571 27 C 2.818810 6.726079 8.820920 4.821161 5.583831 28 C 4.864075 8.859502 10.766876 3.501709 7.874917 29 C 4.200172 7.760651 9.897506 3.502326 6.874988 30 C 5.054679 8.771987 10.823362 2.586346 7.923602 31 C 6.447315 9.923509 12.000298 1.159432 9.242806 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009266 2.714334 4.196646 9.447843 2.149971 34 H 3.970100 3.295145 3.911262 11.019804 2.194021 35 H 2.724927 5.315168 7.083210 9.201421 2.808496 36 H 4.012182 5.451102 6.766318 10.954651 2.749903 37 H 3.220534 6.383691 7.831303 10.052210 3.485320 38 H 3.785394 2.023709 4.124759 9.701116 1.926957 39 H 5.190212 3.553064 4.895193 11.388041 2.706831 40 H 7.567105 5.763446 5.184498 15.004689 4.704684 41 H 7.498283 5.178854 5.597483 13.841101 4.699171 42 H 6.380117 3.221573 2.148081 13.023923 3.914673 43 H 3.348277 7.279882 8.623238 7.724594 5.746877 44 H 7.235144 2.096529 2.143890 12.302835 4.891475 45 H 4.094128 8.310523 9.963958 5.620194 7.047801 46 H 2.436318 6.033296 8.186686 5.638310 4.822910 47 H 5.827644 9.778993 11.618067 3.482617 8.843532 48 H 4.826863 7.952508 10.154502 3.483841 7.215657 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844049 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859302 4.258459 2.213747 19 C 4.437279 4.369051 2.443102 4.855185 5.814928 20 C 4.710688 4.804969 2.431594 4.632979 6.124948 21 C 4.792899 2.523497 3.431473 5.994569 5.374463 22 C 3.902165 4.470803 6.135976 4.769226 2.429484 23 C 5.049415 5.067310 2.784126 5.159038 6.496032 24 C 4.918520 5.535104 6.990651 5.288247 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155765 26 C 6.147303 6.638931 8.275037 6.577955 4.716044 27 C 5.190248 5.836561 7.009402 5.292776 4.106865 28 C 7.333150 7.781355 9.375351 7.636071 5.959616 29 C 6.548328 7.106726 8.274715 6.556250 5.488581 30 C 7.509683 7.990250 9.379756 7.630772 6.286760 31 C 8.881303 9.318964 10.677027 8.928600 7.695299 32 H 1.090549 2.804209 2.630061 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166253 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011089 35 H 2.152355 4.157822 3.520296 1.086954 2.717770 36 H 2.163876 4.222335 2.680978 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753729 3.735311 39 H 3.714893 3.897704 2.124624 3.555818 4.884034 40 H 5.154905 5.039775 3.415740 5.647364 6.464765 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943571 2.859406 3.756040 6.230386 5.513553 43 H 4.933836 5.327189 7.129316 5.814304 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334660 6.777479 8.535787 6.905198 4.843903 46 H 4.534673 5.273718 6.173933 4.508231 3.698186 47 H 8.271242 8.664126 10.352611 8.618356 6.853759 48 H 7.007784 7.566711 8.529105 6.864923 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742692 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408045 4.183943 6.830053 4.136329 4.805892 22 C 6.629356 7.218010 1.368512 7.983007 8.491156 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712988 1.466531 9.227949 9.081442 25 C 4.524539 4.140080 7.341896 5.119407 4.771198 26 C 9.088651 9.062318 2.503127 10.449563 10.429621 27 C 8.083598 7.493230 2.473752 9.371938 8.858380 28 C 10.279471 10.050054 3.768673 11.630490 11.427490 29 C 9.398914 8.655101 3.749947 10.668664 10.007281 30 C 10.423443 9.872592 4.258851 11.734928 11.240862 31 C 11.765851 11.086580 5.685745 13.061308 12.442740 32 H 2.761964 3.826876 4.305871 3.979015 4.792613 33 H 4.117498 4.453789 3.623408 5.440113 5.704458 34 H 2.948089 4.201563 4.643207 4.234828 5.203656 35 H 4.563085 3.784570 4.041444 5.579348 4.944280 36 H 3.389070 2.933424 5.317399 4.164098 3.785492 37 H 4.564717 4.566464 4.301992 5.517957 5.515591 38 H 3.951065 2.847705 4.891042 4.997437 4.156179 39 H 3.342783 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348695 4.695155 7.058870 4.013364 5.210067 43 H 7.541529 8.249667 2.209994 8.886754 9.511147 44 H 5.392494 4.653834 8.080501 5.858775 5.166829 45 H 9.207565 9.450938 2.733346 10.575031 10.795982 46 H 7.326657 6.542207 2.658614 8.566874 7.892358 47 H 11.205715 11.074151 4.641507 12.567278 12.451739 48 H 9.739374 8.740295 4.614599 10.950942 10.054608 21 22 23 24 25 21 C 0.000000 22 C 6.790634 0.000000 23 C 4.761891 8.799297 0.000000 24 C 7.886254 2.532456 9.735850 0.000000 25 C 2.086434 7.654707 5.205127 8.112654 0.000000 26 C 8.909283 3.020019 11.032709 1.398887 9.208999 27 C 8.119604 3.764360 9.686118 1.398585 8.008293 28 C 9.988945 4.399600 12.127848 2.417355 10.085497 29 C 9.289078 4.943649 10.911627 2.417915 8.997912 30 C 10.165426 5.203435 12.077603 2.792527 9.993141 31 C 11.419096 6.606939 13.342022 4.219440 11.104184 32 H 4.767978 4.222393 4.826351 5.677432 5.908833 33 H 3.239564 3.778676 6.088963 4.650582 3.879577 34 H 2.642877 4.400797 5.188586 5.927309 4.126345 35 H 6.314426 4.843176 5.707574 4.821366 6.492531 36 H 5.973647 5.788563 4.300938 6.341786 6.424284 37 H 6.864328 4.693497 5.911399 5.330650 7.509961 38 H 3.744681 5.588627 5.044687 5.591318 3.222822 39 H 4.670516 7.182332 3.363508 7.316376 4.219319 40 H 4.586927 8.499817 2.156208 9.956153 5.816184 41 H 5.638001 9.353354 2.136689 9.739552 5.280773 42 H 1.077129 6.817858 4.894079 8.228464 3.142867 43 H 7.506542 1.076265 9.766448 2.938547 8.438340 44 H 3.127194 8.502546 5.730903 8.723085 1.077017 45 H 9.006344 2.722203 11.278178 2.156294 9.524902 46 H 7.535335 4.024988 8.783389 2.139035 7.321069 47 H 10.824873 5.058448 13.115065 3.397051 10.979395 48 H 9.656299 5.881784 11.060915 3.397835 9.150918 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799491 6.116271 8.060035 7.490507 8.366443 33 H 5.699326 4.992722 6.805569 6.223963 7.036265 34 H 6.921570 6.437956 8.156825 7.749705 8.526886 35 H 6.170794 4.572756 7.095833 5.753429 6.921189 36 H 7.649787 6.266597 8.689797 7.495024 8.626091 37 H 6.513937 5.464356 7.587822 6.704130 7.674514 38 H 6.889914 5.285932 7.752680 6.363128 7.526831 39 H 8.694266 6.918772 9.574097 7.988501 9.264281 40 H 11.120957 10.205858 12.350382 11.529924 12.542394 41 H 11.113014 9.383753 12.036156 10.452883 11.739910 42 H 9.186263 8.616921 10.345235 9.841791 10.648069 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822294 8.478661 10.597163 9.359965 10.388451 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353772 3.321066 0.000000 34 H 9.896278 2.563571 1.772995 0.000000 35 H 8.156653 3.051466 4.239081 4.683858 0.000000 36 H 9.894953 2.504063 4.717407 4.515155 1.770931 37 H 8.972070 2.479231 4.892861 4.822441 1.768374 38 H 8.698484 4.021748 2.540862 3.480894 3.450641 39 H 10.410070 4.273444 4.487586 4.651953 3.447235 40 H 13.895259 4.515571 6.118432 4.701898 6.463249 41 H 12.877281 5.761164 6.552453 6.205406 5.490128 42 H 11.947974 4.685828 3.632257 2.541239 6.706207 43 H 6.616600 5.156177 4.594619 5.160993 5.901273 44 H 11.411793 6.843175 4.766500 5.174297 7.101728 45 H 4.570689 6.835722 5.863926 6.895692 6.655768 46 H 4.585742 5.542423 4.546454 5.975055 3.686254 47 H 2.666959 8.938337 7.671284 8.973325 8.122376 48 H 2.667270 8.012597 6.738370 8.308564 5.951004 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931907 4.790585 0.000000 39 H 3.052682 4.603195 2.386700 0.000000 40 H 4.987686 6.187952 5.968677 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208425 6.989267 4.556682 5.338030 4.228550 43 H 6.830614 5.666810 6.563654 8.233915 9.337633 44 H 7.101282 8.264535 3.740180 4.576377 6.584155 45 H 7.984616 6.762886 7.384481 9.194500 11.159267 46 H 5.409901 4.812790 4.422533 5.913470 9.450814 47 H 9.684521 8.516957 8.763526 10.624105 13.250546 48 H 7.715688 7.083194 6.482948 7.969875 11.868060 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392203 7.464393 0.000000 44 H 5.476648 4.155445 9.289782 0.000000 45 H 11.552517 9.163633 2.249085 10.215552 0.000000 46 H 8.370978 8.092479 4.774352 7.763994 4.281442 47 H 13.082163 11.136233 4.693237 11.498768 2.449257 48 H 10.394274 10.294760 6.323543 9.404015 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898400 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258044086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859835167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2032 112. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000658 -0.000003331 -0.000002027 2 9 0.000000386 -0.000003538 -0.000000942 3 9 0.000000177 -0.000000193 -0.000000697 4 8 -0.000000205 0.000001409 0.000000617 5 7 -0.000000522 -0.000001839 0.000002906 6 7 0.000000419 0.000000204 -0.000001393 7 7 -0.000000964 -0.000000215 0.000004069 8 7 -0.000001122 -0.000002299 0.000005125 9 7 -0.000000493 0.000005174 0.000000627 10 6 -0.000000011 -0.000000314 -0.000000009 11 6 0.000000461 -0.000000674 -0.000001942 12 6 -0.000000227 -0.000001893 0.000001351 13 6 0.000000059 -0.000000329 -0.000000111 14 6 0.000000710 0.000001013 -0.000003209 15 6 0.000000487 -0.000001063 -0.000001761 16 6 0.000000162 -0.000001908 -0.000000662 17 6 -0.000000047 0.000001363 0.000000080 18 6 0.000000319 -0.000000611 -0.000001342 19 6 0.000000367 -0.000001894 -0.000000822 20 6 -0.000000115 0.000001406 -0.000000116 21 6 -0.000000766 -0.000003022 0.000003677 22 6 0.000000538 -0.000002470 -0.000001694 23 6 0.000000137 -0.000000244 -0.000000433 24 6 0.000000154 0.000000615 -0.000000919 25 6 -0.000001200 -0.000000689 0.000005293 26 6 0.000000162 -0.000000051 -0.000000953 27 6 -0.000000041 0.000002479 -0.000000449 28 6 0.000000069 0.000001095 -0.000000410 29 6 -0.000000303 0.000003662 -0.000000172 30 6 -0.000000238 0.000002971 -0.000000114 31 6 0.000000073 0.000004327 0.000000104 32 1 0.000000690 -0.000001907 -0.000002471 33 1 -0.000000307 -0.000001673 0.000001689 34 1 -0.000000020 -0.000003304 0.000000785 35 1 0.000000520 0.000002261 -0.000002666 36 1 0.000000719 0.000001332 -0.000003309 37 1 0.000001045 0.000000736 -0.000004557 38 1 -0.000000536 0.000001461 0.000001927 39 1 -0.000000211 0.000002619 0.000000390 40 1 0.000000451 -0.000003177 -0.000001171 41 1 -0.000000172 0.000002702 0.000000109 42 1 -0.000000526 -0.000004428 0.000003128 43 1 0.000000558 -0.000003421 -0.000001684 44 1 -0.000001524 0.000000379 0.000006322 45 1 0.000000398 -0.000001475 -0.000001313 46 1 -0.000000025 0.000003005 -0.000000462 47 1 0.000000153 0.000000616 -0.000000597 48 1 -0.000000297 0.000005134 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006322 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000041 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 52 DE= 3.23D-11 DEPred=-1.33D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00117 0.00235 0.00324 0.00367 0.00622 Eigenvalues --- 0.00783 0.00983 0.01392 0.01433 0.01599 Eigenvalues --- 0.01706 0.01869 0.01947 0.02111 0.02123 Eigenvalues --- 0.02180 0.02186 0.02200 0.02227 0.02233 Eigenvalues --- 0.02237 0.02248 0.02256 0.02271 0.02285 Eigenvalues --- 0.02298 0.02316 0.02321 0.02333 0.02443 Eigenvalues --- 0.02522 0.02547 0.03209 0.03428 0.04052 Eigenvalues --- 0.04944 0.05162 0.05335 0.05540 0.05670 Eigenvalues --- 0.05749 0.05911 0.05980 0.06351 0.06556 Eigenvalues --- 0.07765 0.08178 0.08609 0.09297 0.12463 Eigenvalues --- 0.14882 0.15380 0.15587 0.15941 0.15982 Eigenvalues --- 0.15999 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16023 0.16057 0.16077 0.16794 0.17077 Eigenvalues --- 0.17928 0.19634 0.20253 0.22009 0.22055 Eigenvalues --- 0.22636 0.23095 0.23268 0.23918 0.24097 Eigenvalues --- 0.24198 0.24566 0.24735 0.25006 0.25051 Eigenvalues --- 0.25129 0.25837 0.25893 0.27110 0.27870 Eigenvalues --- 0.28743 0.29301 0.29774 0.30376 0.31679 Eigenvalues --- 0.33096 0.33607 0.33966 0.34763 0.34968 Eigenvalues --- 0.34995 0.35042 0.35226 0.35396 0.35794 Eigenvalues --- 0.35931 0.35937 0.35976 0.36032 0.36077 Eigenvalues --- 0.36165 0.36311 0.36481 0.36513 0.36596 Eigenvalues --- 0.37147 0.41433 0.42221 0.42937 0.43221 Eigenvalues --- 0.43637 0.44618 0.46053 0.46134 0.47089 Eigenvalues --- 0.47208 0.47461 0.48108 0.48280 0.48397 Eigenvalues --- 0.48650 0.49845 0.50272 0.50842 0.52506 Eigenvalues --- 0.53578 0.53733 0.56090 0.57507 0.61547 Eigenvalues --- 0.64802 0.65399 1.28318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.12712522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41881 0.58119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 -0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 0.00000 2.83463 R21 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 -0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 -0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 -0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 -0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 -0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 -0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 -0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 0.00000 1.92970 A12 1.92139 -0.00000 -0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 -0.00000 0.00000 0.00000 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0.00000 1.92634 A55 2.14117 0.00000 0.00000 -0.00000 0.00000 2.14117 A56 2.21566 0.00000 -0.00000 0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 -0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 -0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 -0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 -0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 0.00000 2.08363 A65 2.07491 0.00000 -0.00000 0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 0.00000 2.00416 A67 2.12306 -0.00000 -0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 -0.00000 0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A71 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 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D25 3.13216 -0.00000 -0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 -0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92046 -0.00000 0.00000 -0.00001 -0.00001 -0.92047 D31 1.23291 -0.00000 0.00000 -0.00001 -0.00001 1.23290 D32 -3.00053 -0.00000 0.00000 -0.00001 -0.00001 -3.00053 D33 -2.98168 -0.00000 0.00000 -0.00001 -0.00001 -2.98168 D34 -0.82831 -0.00000 0.00000 -0.00001 -0.00001 -0.82831 D35 1.22144 -0.00000 0.00000 -0.00001 -0.00001 1.22144 D36 1.17438 -0.00000 0.00000 -0.00001 -0.00001 1.17438 D37 -2.95543 0.00000 0.00000 -0.00001 -0.00001 -2.95544 D38 -0.90568 -0.00000 0.00000 -0.00001 -0.00000 -0.90568 D39 1.28834 -0.00000 -0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 -0.00000 -0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 -0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 0.00000 -0.00000 -0.00000 -0.00000 -0.83375 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03833 -0.00000 -0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 -0.00000 -0.00000 -0.00000 -0.00000 0.10362 D50 1.18571 -0.00000 -0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 -0.00000 -0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 -0.00000 -0.00000 -0.00000 -0.93555 D53 2.20642 0.00000 -0.00000 -0.00000 -0.00000 2.20641 D54 1.12704 -0.00000 -0.00000 -0.00000 -0.00000 1.12704 D55 -0.97207 -0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06675 -0.00000 -0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 0.00000 -0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D59 1.04899 0.00000 -0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 -0.00000 0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 -0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 -0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.157370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570504 2.601823 2 9 0 -3.556455 -0.945759 1.733657 3 9 0 -6.924675 -0.955656 -1.506388 4 8 0 -0.782367 0.315548 -1.214382 5 7 0 -2.183191 1.986169 0.810099 6 7 0 1.563177 -1.044156 0.236814 7 7 0 -1.974623 2.727570 -0.298784 8 7 0 -3.796978 3.457335 0.804342 9 7 0 8.658705 0.774870 -1.744831 10 6 0 -1.502786 -0.184662 -0.115629 11 6 0 -0.864156 -1.546701 0.272600 12 6 0 -1.375819 0.813211 1.054994 13 6 0 -2.968340 -0.395538 -0.486549 14 6 0 -0.773672 -2.474248 -0.935796 15 6 0 0.491474 -1.365343 0.888591 16 6 0 -3.929329 -0.768457 0.445787 17 6 0 -3.407584 -0.220036 -1.795905 18 6 0 2.655856 -0.935372 1.065366 19 6 0 -5.260857 -0.963156 0.138692 20 6 0 -4.734911 -0.405258 -2.157412 21 6 0 -3.278567 2.424593 1.443631 22 6 0 2.396177 -1.184059 2.385800 23 6 0 -5.638403 -0.773935 -1.178606 24 6 0 3.952386 -0.572937 0.483675 25 6 0 -2.967411 3.596913 -0.254031 26 6 0 5.120585 -0.540758 1.252543 27 6 0 4.028789 -0.250284 -0.875036 28 6 0 6.331269 -0.193770 0.685550 29 6 0 5.234913 0.097381 -1.453361 30 6 0 6.394920 0.127961 -0.674330 31 6 0 7.643810 0.485040 -1.264968 32 1 0 -1.519384 -1.987157 1.024911 33 1 0 -0.332471 1.112528 1.137384 34 1 0 -1.699290 0.378650 1.995720 35 1 0 -0.097709 -2.051126 -1.674384 36 1 0 -1.754210 -2.608775 -1.389375 37 1 0 -0.395089 -3.448618 -0.632401 38 1 0 -1.020621 1.253163 -1.304470 39 1 0 -2.679144 0.062824 -2.540885 40 1 0 -5.972219 -1.247826 0.898225 41 1 0 -5.068745 -0.268238 -3.174903 42 1 0 -3.646979 1.972242 2.349091 43 1 0 3.070682 -1.162168 3.224198 44 1 0 -3.088513 4.355634 -1.008777 45 1 0 5.089017 -0.794076 2.302678 46 1 0 3.126111 -0.275680 -1.466807 47 1 0 7.228942 -0.172651 1.286111 48 1 0 5.285615 0.346087 -2.503493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522101 4.239976 6.279265 0.000000 5 N 4.942337 3.366751 6.041698 2.975199 0.000000 6 N 2.557715 5.334872 8.665461 3.075117 4.852504 7 N 5.854576 4.486241 6.287088 2.842120 1.350110 8 N 7.009105 4.506519 5.881875 4.799370 2.183729 9 N 9.329630 12.816809 15.680985 9.467111 11.204535 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544997 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411195 2.823169 14 C 3.953963 4.148029 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248163 9.919723 4.310850 5.658351 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586536 21 C 5.786240 3.394202 5.781245 4.212377 1.339189 22 C 1.710787 5.992988 10.103444 5.031230 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064234 5.107905 6.655890 25 C 6.973536 4.993370 6.160699 4.057592 2.083716 26 C 4.694501 8.699801 12.364147 6.454753 7.741206 27 C 4.962212 8.051391 10.994295 4.856186 6.813963 28 C 6.065377 9.971515 13.457530 7.380581 8.789976 29 C 6.276754 9.409219 12.205215 6.025975 7.982421 30 C 6.749416 10.294715 13.389479 7.200021 8.901711 31 C 8.172472 11.682674 14.641538 8.428033 10.155256 32 H 2.789562 2.395097 6.057115 3.295463 4.034117 33 H 3.240573 3.871196 7.397571 2.523567 2.072565 34 H 3.183489 2.296040 6.430379 3.339085 2.055231 35 H 4.384616 4.979911 6.916338 2.506293 5.178961 36 H 4.821520 3.970774 5.429567 3.086546 5.112262 37 H 3.909512 4.675123 7.043735 3.828528 5.900425 38 H 5.132731 4.527243 6.306941 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328355 3.895423 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411932 42 H 5.647362 2.983569 5.846417 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060579 6.583546 44 H 7.927241 5.987043 6.570659 4.656488 3.121263 45 H 4.424296 8.665506 12.604122 6.933552 7.927331 46 H 4.889412 7.439669 10.073839 3.960994 6.203946 47 H 6.763422 10.822329 14.447699 8.406657 9.668265 48 H 7.096961 9.889617 12.319900 6.203479 8.333836 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022590 2.251759 0.000000 9 N 7.588299 10.907417 12.993765 0.000000 10 C 3.203603 2.955887 4.401568 10.335903 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553616 12 C 3.571684 2.419928 3.593915 10.417877 1.543447 13 C 4.634502 3.282764 4.147008 11.753353 1.526401 14 C 2.980107 5.376521 6.881289 10.009047 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525774 16 C 5.503390 4.073999 4.243041 12.870092 2.558147 17 C 5.433193 3.603211 4.520616 12.107344 2.540244 18 C 1.375602 6.059652 7.810446 6.845168 4.387780 19 C 6.825220 4.961066 4.703910 14.153536 3.846275 20 C 6.768044 4.570372 4.956948 13.451835 3.829383 21 C 6.077097 2.197288 1.320604 12.465405 3.520355 22 C 2.309027 6.450716 7.899286 7.753629 4.738972 23 C 7.344330 5.143725 5.022606 14.391897 4.310510 24 C 2.447715 6.828984 8.740626 5.378872 5.501710 25 C 6.504359 1.320374 1.351967 12.056243 4.057658 26 C 3.733667 7.964331 9.783075 4.820105 6.772573 27 C 2.818810 6.726116 8.820962 4.821162 5.583845 28 C 4.864075 8.859514 10.766897 3.501709 7.874921 29 C 4.200172 7.760693 9.897553 3.502327 6.875003 30 C 5.054679 8.772015 10.823400 2.586346 7.923612 31 C 6.447316 9.923543 12.000341 1.159432 9.242818 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009285 2.714333 4.196646 9.447879 2.149971 34 H 3.970116 3.295145 3.911263 11.019835 2.194021 35 H 2.724923 5.315169 7.083207 9.201413 2.808496 36 H 4.012179 5.451106 6.766313 10.954643 2.749904 37 H 3.220524 6.383692 7.831300 10.052191 3.485320 38 H 3.785399 2.023709 4.124756 9.701136 1.926958 39 H 5.190212 3.553061 4.895181 11.388043 2.706831 40 H 7.567108 5.763452 5.184499 15.004698 4.704684 41 H 7.498282 5.178853 5.597471 13.841100 4.699171 42 H 6.380133 3.221573 2.148080 13.023968 3.914670 43 H 3.348277 7.279874 8.623239 7.724595 5.746874 44 H 7.235154 2.096529 2.143890 12.302877 4.891476 45 H 4.094129 8.310512 9.963956 5.620195 7.047798 46 H 2.436317 6.033347 8.186738 5.638310 4.822930 47 H 5.827645 9.778997 11.618081 3.482617 8.843534 48 H 4.826863 7.952564 10.154562 3.483842 7.215676 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482839 17 C 3.536635 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394548 5.859304 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855178 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431468 5.994565 5.374467 22 C 3.902165 4.470804 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784126 5.159034 6.496034 24 C 4.918520 5.535122 6.990655 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638940 8.275038 6.577954 4.716045 27 C 5.190248 5.836594 7.009411 5.292763 4.106865 28 C 7.333150 7.781370 9.375354 7.636068 5.959616 29 C 6.548328 7.106760 8.274725 6.556237 5.488581 30 C 7.509684 7.990276 9.379763 7.630764 6.286760 31 C 8.881304 9.318993 10.677035 8.928591 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715432 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753731 3.735307 39 H 3.714896 3.897702 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647357 6.464768 41 H 5.585545 5.718326 3.413964 5.322380 6.973639 42 H 4.943569 2.859406 3.756033 6.230381 5.513558 43 H 4.933836 5.327189 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334661 6.777478 8.535786 6.905202 4.843903 46 H 4.534673 5.273760 6.173946 4.508212 3.698186 47 H 8.271243 8.664136 10.352612 8.618355 6.853760 48 H 7.007783 7.566753 8.529118 6.864905 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183934 6.830068 4.136325 4.805882 22 C 6.629359 7.218008 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712988 1.466531 9.227954 9.081442 25 C 4.524542 4.140075 7.341904 5.119409 4.771193 26 C 9.088655 9.062316 2.503127 10.449566 10.429619 27 C 8.083608 7.493235 2.473752 9.371945 8.858382 28 C 10.279476 10.050054 3.768673 11.630495 11.427489 29 C 9.398924 8.655106 3.749947 10.668672 10.007284 30 C 10.423452 9.872595 4.258852 11.734934 11.240863 31 C 11.765861 11.086583 5.685746 13.061315 12.442741 32 H 2.761965 3.826881 4.305870 3.979018 4.792619 33 H 4.117499 4.453788 3.623421 5.440113 5.704457 34 H 2.948088 4.201561 4.643222 4.234826 5.203653 35 H 4.563078 3.784565 4.041443 5.579339 4.944273 36 H 3.389061 2.933426 5.317397 4.164088 3.785491 37 H 4.564713 4.566466 4.301986 5.517953 5.515591 38 H 3.951067 2.847704 4.891042 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348689 4.695145 7.058888 4.013356 5.210055 43 H 7.541533 8.249665 2.209994 8.886759 9.511146 44 H 5.392499 4.653830 8.080507 5.858779 5.166825 45 H 9.207566 9.450934 2.733346 10.575033 10.795978 46 H 7.326669 6.542215 2.658614 8.566883 7.892363 47 H 11.205720 11.074149 4.641507 12.567281 12.451736 48 H 9.739387 8.740303 4.614599 10.950952 10.054613 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761883 8.799299 0.000000 24 C 7.886278 2.532456 9.735852 0.000000 25 C 2.086434 7.654703 5.205126 8.112672 0.000000 26 C 8.909297 3.020018 11.032710 1.398887 9.209005 27 C 8.119645 3.764361 9.686122 1.398585 8.008332 28 C 9.988967 4.399600 12.127849 2.417356 10.085512 29 C 9.289124 4.943650 10.911631 2.417915 8.997958 30 C 10.165462 5.203435 12.077606 2.792527 9.993174 31 C 11.419136 6.606939 13.342025 4.219440 11.104222 32 H 4.767976 4.222393 4.826356 5.677431 5.908833 33 H 3.239565 3.778674 6.088962 4.650605 3.879577 34 H 2.642877 4.400804 5.188584 5.927330 4.126345 35 H 6.314423 4.843178 5.707565 4.821362 6.492529 36 H 5.973641 5.788564 4.300932 6.341782 6.424284 37 H 6.864325 4.693499 5.911396 5.330639 7.509961 38 H 3.744679 5.588618 5.044688 5.591324 3.222821 39 H 4.670506 7.182327 3.363508 7.316375 4.219311 40 H 4.586926 8.499823 2.156208 9.956159 5.816189 41 H 5.637990 9.353352 2.136689 9.739550 5.280766 42 H 1.077129 6.817867 4.894068 8.228490 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438335 44 H 3.127194 8.502540 5.730904 8.723101 1.077017 45 H 9.006346 2.722202 11.278178 2.156294 9.524893 46 H 7.535385 4.024989 8.783395 2.139035 7.321122 47 H 10.824890 5.058447 13.115065 3.397051 10.979402 48 H 9.656355 5.881785 11.060920 3.397835 9.150978 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490505 8.366442 33 H 5.699337 4.992763 6.805587 6.224006 7.036297 34 H 6.921584 6.437988 8.156844 7.749739 8.526913 35 H 6.170795 4.572743 7.095832 5.753416 6.921182 36 H 7.649787 6.266586 8.689795 7.495013 8.626085 37 H 6.513934 5.464331 7.587815 6.704105 7.674497 38 H 6.889912 5.285954 7.752682 6.363153 7.526846 39 H 8.694261 6.918775 9.574093 7.988504 9.264281 40 H 11.120962 10.205866 12.350388 11.529933 12.542402 41 H 11.113010 9.383753 12.036152 10.452883 11.739908 42 H 9.186281 8.616962 10.345260 9.841837 10.648107 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822297 8.478700 10.597175 9.360011 10.388483 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353807 3.321063 0.000000 34 H 9.896308 2.563568 1.772995 0.000000 35 H 8.156646 3.051466 4.239087 4.683860 0.000000 36 H 9.894945 2.504062 4.717409 4.515152 1.770931 37 H 8.972051 2.479231 4.892863 4.822441 1.768374 38 H 8.698502 4.021748 2.540862 3.480893 3.450642 39 H 10.410072 4.273449 4.487584 4.651951 3.447233 40 H 13.895267 4.515573 6.118432 4.701897 6.463240 41 H 12.877279 5.761170 6.552451 6.205403 5.490122 42 H 11.948016 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594615 5.160999 5.901275 44 H 11.411831 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835723 5.863923 6.895696 6.655774 46 H 4.585742 5.542422 4.546507 5.975093 3.686233 47 H 2.666960 8.938337 7.671296 8.973339 8.122378 48 H 2.667271 8.012595 6.738421 8.308603 5.950986 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987674 6.187946 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711739 2.494348 4.285583 42 H 6.208415 6.989263 4.556680 5.338019 4.228545 43 H 6.830615 5.666813 6.563643 8.233910 9.337641 44 H 7.101283 8.264535 3.740179 4.576370 6.584161 45 H 7.984620 6.762892 7.384469 9.194493 11.159271 46 H 5.409886 4.812756 4.422568 5.913477 9.450823 47 H 9.684521 8.516954 8.763524 10.624101 13.250551 48 H 7.715673 7.083162 6.482983 7.969882 11.868070 41 42 43 44 45 41 H 0.000000 42 H 6.128268 0.000000 43 H 10.392202 7.464402 0.000000 44 H 5.476643 4.155445 9.289774 0.000000 45 H 11.552512 9.163640 2.249082 10.215540 0.000000 46 H 8.370980 8.092526 4.774354 7.764047 4.281443 47 H 13.082159 11.136254 4.693235 11.498772 2.449257 48 H 10.394275 10.294814 6.323544 9.404077 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252822367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854613431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003311 -0.000002122 2 9 0.000000382 -0.000003528 -0.000000884 3 9 0.000000183 -0.000000199 -0.000000667 4 8 -0.000000209 0.000001410 0.000000679 5 7 -0.000000603 -0.000001833 0.000003086 6 7 0.000000291 0.000000177 -0.000001365 7 7 -0.000000956 -0.000000281 0.000003948 8 7 -0.000001090 -0.000002362 0.000005132 9 7 -0.000000428 0.000005213 0.000000593 10 6 0.000000049 -0.000000364 -0.000000059 11 6 0.000000502 -0.000000592 -0.000001921 12 6 -0.000000216 -0.000001880 0.000001336 13 6 0.000000034 -0.000000287 -0.000000252 14 6 0.000000714 0.000001014 -0.000003200 15 6 0.000000467 -0.000001114 -0.000001774 16 6 0.000000287 -0.000001916 -0.000000607 17 6 -0.000000131 0.000001334 0.000000072 18 6 0.000000355 -0.000000572 -0.000001357 19 6 0.000000264 -0.000001912 -0.000000795 20 6 -0.000000025 0.000001408 -0.000000045 21 6 -0.000000705 -0.000003016 0.000003669 22 6 0.000000561 -0.000002521 -0.000001638 23 6 0.000000124 -0.000000198 -0.000000648 24 6 0.000000234 0.000000635 -0.000000919 25 6 -0.000001239 -0.000000559 0.000005291 26 6 0.000000214 -0.000000058 -0.000001015 27 6 -0.000000018 0.000002504 -0.000000443 28 6 0.000000055 0.000001112 -0.000000561 29 6 -0.000000181 0.000003691 -0.000000100 30 6 -0.000000164 0.000002992 -0.000000097 31 6 -0.000000217 0.000004217 0.000000251 32 1 0.000000675 -0.000001896 -0.000002475 33 1 -0.000000331 -0.000001656 0.000001683 34 1 -0.000000007 -0.000003306 0.000000782 35 1 0.000000518 0.000002262 -0.000002663 36 1 0.000000717 0.000001328 -0.000003315 37 1 0.000001049 0.000000734 -0.000004561 38 1 -0.000000516 0.000001438 0.000001929 39 1 -0.000000249 0.000002586 0.000000432 40 1 0.000000424 -0.000003182 -0.000001139 41 1 -0.000000166 0.000002691 0.000000144 42 1 -0.000000508 -0.000004422 0.000003094 43 1 0.000000581 -0.000003412 -0.000001671 44 1 -0.000001519 0.000000357 0.000006333 45 1 0.000000394 -0.000001508 -0.000001311 46 1 -0.000000047 0.000003033 -0.000000464 47 1 0.000000125 0.000000586 -0.000000627 48 1 -0.000000309 0.000005162 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006333 RMS 0.000001891 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 0.000000020 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= -2.46D-11 DEPred=-1.16D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00123 0.00245 0.00321 0.00370 0.00624 Eigenvalues --- 0.00778 0.00982 0.01396 0.01430 0.01598 Eigenvalues --- 0.01706 0.01870 0.01947 0.02112 0.02123 Eigenvalues --- 0.02180 0.02187 0.02196 0.02226 0.02233 Eigenvalues --- 0.02237 0.02248 0.02256 0.02272 0.02285 Eigenvalues --- 0.02298 0.02316 0.02321 0.02333 0.02445 Eigenvalues --- 0.02522 0.02547 0.03211 0.03407 0.04029 Eigenvalues --- 0.04944 0.05161 0.05315 0.05537 0.05669 Eigenvalues --- 0.05748 0.05903 0.05978 0.06335 0.06546 Eigenvalues --- 0.07745 0.08134 0.08571 0.09276 0.12429 Eigenvalues --- 0.14840 0.15377 0.15564 0.15947 0.15981 Eigenvalues --- 0.15999 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16024 0.16057 0.16078 0.16797 0.17069 Eigenvalues --- 0.17891 0.19558 0.20212 0.22019 0.22063 Eigenvalues --- 0.22639 0.23019 0.23265 0.23907 0.24081 Eigenvalues --- 0.24223 0.24570 0.24734 0.25007 0.25052 Eigenvalues --- 0.25126 0.25826 0.25877 0.27117 0.27833 Eigenvalues --- 0.28729 0.29331 0.29779 0.30387 0.31658 Eigenvalues --- 0.33099 0.33615 0.34005 0.34769 0.34969 Eigenvalues --- 0.34995 0.35042 0.35237 0.35399 0.35799 Eigenvalues --- 0.35931 0.35938 0.35977 0.36031 0.36081 Eigenvalues --- 0.36164 0.36310 0.36481 0.36518 0.36595 Eigenvalues --- 0.37264 0.41402 0.42225 0.42941 0.43262 Eigenvalues --- 0.43682 0.44616 0.46036 0.46110 0.47056 Eigenvalues --- 0.47201 0.47465 0.48103 0.48286 0.48391 Eigenvalues --- 0.48666 0.49824 0.50270 0.50904 0.52501 Eigenvalues --- 0.53564 0.53744 0.56104 0.57471 0.61510 Eigenvalues --- 0.64688 0.65404 1.28301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.86612190D-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= 1.23144529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 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2.10783 A59 2.25107 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 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-0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000032 0.000004 NO Predicted change in Energy=-5.859518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570526 2.601825 2 9 0 -3.556452 -0.945736 1.733666 3 9 0 -6.924680 -0.955651 -1.506372 4 8 0 -0.782365 0.315527 -1.214393 5 7 0 -2.183173 1.986171 0.810081 6 7 0 1.563172 -1.044162 0.236818 7 7 0 -1.974605 2.727563 -0.298809 8 7 0 -3.796952 3.457346 0.804318 9 7 0 8.658686 0.774918 -1.744821 10 6 0 -1.502783 -0.184670 -0.115634 11 6 0 -0.864160 -1.546710 0.272604 12 6 0 -1.375807 0.813211 1.054981 13 6 0 -2.968340 -0.395542 -0.486548 14 6 0 -0.773679 -2.474265 -0.935786 15 6 0 0.491470 -1.365355 0.888595 16 6 0 -3.929328 -0.768446 0.445794 17 6 0 -3.407586 -0.220052 -1.795905 18 6 0 2.655852 -0.935382 1.065370 19 6 0 -5.260858 -0.963141 0.138705 20 6 0 -4.734914 -0.405272 -2.157406 21 6 0 -3.278544 2.424606 1.443613 22 6 0 2.396175 -1.184079 2.385803 23 6 0 -5.638406 -0.773933 -1.178594 24 6 0 3.952379 -0.572937 0.483680 25 6 0 -2.967388 3.596912 -0.254059 26 6 0 5.120587 -0.540802 1.252537 27 6 0 4.028771 -0.250229 -0.875019 28 6 0 6.331269 -0.193802 0.685544 29 6 0 5.234892 0.097449 -1.453342 30 6 0 6.394907 0.127985 -0.674322 31 6 0 7.643794 0.485078 -1.264959 32 1 0 -1.519391 -1.987158 1.024917 33 1 0 -0.332457 1.112522 1.137364 34 1 0 -1.699275 0.378659 1.995713 35 1 0 -0.097713 -2.051151 -1.674376 36 1 0 -1.754218 -2.608790 -1.389366 37 1 0 -0.395102 -3.448635 -0.632384 38 1 0 -1.020614 1.253143 -1.304487 39 1 0 -2.679146 0.062795 -2.540890 40 1 0 -5.972220 -1.247799 0.898242 41 1 0 -5.068750 -0.268262 -3.174898 42 1 0 -3.646956 1.972263 2.349077 43 1 0 3.070681 -1.162190 3.224200 44 1 0 -3.088489 4.355628 -1.008810 45 1 0 5.089028 -0.794168 2.302661 46 1 0 3.126086 -0.275593 -1.466780 47 1 0 7.228949 -0.172718 1.286096 48 1 0 5.285585 0.346198 -2.503464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942351 3.366747 6.041701 2.975199 0.000000 6 N 2.557715 5.334865 8.665458 3.075111 4.852489 7 N 5.854592 4.486236 6.287091 2.842121 1.350110 8 N 7.009118 4.506512 5.881879 4.799370 2.183729 9 N 9.329629 12.816791 15.680977 9.467093 11.204489 10 C 3.788365 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343816 2.384487 3.809190 12 C 3.545010 2.882659 6.362342 2.397899 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823170 14 C 3.953957 4.148036 6.361333 2.803682 4.993016 15 C 1.743805 4.156428 7.804037 2.978351 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919720 4.310850 5.658340 19 C 6.518450 2.334353 2.339794 4.850028 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586542 21 C 5.786252 3.394196 5.781250 4.212377 1.339189 22 C 1.710787 5.992985 10.103442 5.031237 5.788248 23 C 7.460360 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621285 11.064230 5.107898 6.655868 25 C 6.973551 4.993364 6.160703 4.057592 2.083716 26 C 4.694502 8.699797 12.364147 6.454757 7.741207 27 C 4.962211 8.051371 10.994285 4.856159 6.813904 28 C 6.065377 9.971509 13.457529 7.380580 8.789966 29 C 6.276753 9.409197 12.205204 6.025947 7.982358 30 C 6.749415 10.294699 13.389472 7.200006 8.901672 31 C 8.172471 11.682658 14.641530 8.428016 10.155213 32 H 2.789560 2.395100 6.057110 3.295463 4.034118 33 H 3.240592 3.871195 7.397572 2.523565 2.072565 34 H 3.183498 2.296039 6.430383 3.339085 2.055231 35 H 4.384611 4.979916 6.916344 2.506292 5.178961 36 H 4.821516 3.970784 5.429571 3.086542 5.112263 37 H 3.909500 4.675129 7.043735 3.828528 5.900425 38 H 5.132744 4.527241 6.306942 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982289 41 H 8.297626 5.180735 2.588621 4.749472 5.411938 42 H 5.647371 2.983562 5.846421 4.863021 2.123997 43 H 2.443171 6.796134 11.060208 6.060587 6.583550 44 H 7.927257 5.987038 6.570663 4.656489 3.121264 45 H 4.424297 8.665510 12.604126 6.933567 7.927357 46 H 4.889409 7.439641 10.073824 3.960948 6.203862 47 H 6.763423 10.822326 14.447701 8.406663 9.668269 48 H 7.096960 9.889590 12.319885 6.203440 8.333753 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022574 2.251759 0.000000 9 N 7.588299 10.907367 12.993708 0.000000 10 C 3.203596 2.955888 4.401568 10.335885 0.000000 11 C 2.479067 4.452978 5.824479 10.007226 1.553615 12 C 3.571669 2.419928 3.593915 10.417841 1.543447 13 C 4.634497 3.282764 4.147008 11.753339 1.526402 14 C 2.980112 5.376521 6.881289 10.009058 2.538993 15 C 1.294806 4.923762 6.454154 8.844155 2.525774 16 C 5.503385 4.073998 4.243039 12.870077 2.558147 17 C 5.433190 3.603216 4.520622 12.107333 2.540244 18 C 1.375602 6.059644 7.810434 6.845167 4.387777 19 C 6.825216 4.961066 4.703910 14.153524 3.846275 20 C 6.768041 4.570377 4.956955 13.451826 3.829383 21 C 6.077081 2.197288 1.320604 12.465354 3.520355 22 C 2.309027 6.450721 7.899288 7.753629 4.738975 23 C 7.344327 5.143727 5.022610 14.391887 4.310510 24 C 2.447715 6.828963 8.740602 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056187 4.057658 26 C 3.733666 7.964336 9.783077 4.820105 6.772574 27 C 2.818810 6.726053 8.820897 4.821162 5.583820 28 C 4.864074 8.859507 10.766886 3.501709 7.874918 29 C 4.200172 7.760625 9.897482 3.502327 6.874978 30 C 5.054679 8.771976 10.823355 2.586346 7.923598 31 C 6.447315 9.923497 12.000290 1.159432 9.242802 32 H 3.318514 4.918137 5.905808 10.903842 2.133095 33 H 3.009265 2.714332 4.196647 9.447837 2.149971 34 H 3.970099 3.295146 3.911263 11.019800 2.194022 35 H 2.724928 5.315169 7.083207 9.201422 2.808496 36 H 4.012182 5.451105 6.766315 10.954652 2.749904 37 H 3.220535 6.383692 7.831300 10.052214 3.485320 38 H 3.785390 2.023710 4.124757 9.701105 1.926958 39 H 5.190209 3.553068 4.895190 11.388032 2.706832 40 H 7.567104 5.763450 5.184496 15.004685 4.704684 41 H 7.498281 5.178860 5.597480 13.841093 4.699171 42 H 6.380116 3.221573 2.148081 13.023919 3.914669 43 H 3.348277 7.279882 8.623243 7.724594 5.746878 44 H 7.235141 2.096529 2.143890 12.302818 4.891476 45 H 4.094126 8.310544 9.963987 5.620195 7.047809 46 H 2.436319 6.033254 8.186646 5.638311 4.822893 47 H 5.827643 9.779006 11.618087 3.482617 8.843536 48 H 4.826864 7.952470 10.154464 3.483842 7.215643 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844048 4.482837 17 C 3.536632 3.650111 1.392175 3.571938 4.870410 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814928 20 C 4.710687 4.804970 2.431594 4.632976 6.124947 21 C 4.792897 2.523497 3.431470 5.994566 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067311 2.784127 5.159036 6.496032 24 C 4.918520 5.535102 6.990649 5.288248 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155765 26 C 6.147302 6.638940 8.275039 6.577949 4.716044 27 C 5.190248 5.836545 7.009393 5.292783 4.106864 28 C 7.333149 7.781360 9.375352 7.636066 5.959615 29 C 6.548327 7.106711 8.274705 6.556257 5.488581 30 C 7.509683 7.990245 9.379752 7.630773 6.286760 31 C 8.881303 9.318959 10.677022 8.928601 7.695299 32 H 1.090549 2.804209 2.630061 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715431 1.085561 2.893360 4.193994 3.011089 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753730 3.735309 39 H 3.714893 3.897705 2.124624 3.555817 4.884033 40 H 5.154905 5.039776 3.415740 5.647362 6.464765 41 H 5.585542 5.718329 3.413964 5.322377 6.973638 42 H 4.943568 2.859406 3.756034 6.230382 5.513553 43 H 4.933836 5.327192 7.129318 5.814304 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334659 6.777497 8.535794 6.905187 4.843901 46 H 4.534673 5.273691 6.173919 4.508246 3.698185 47 H 8.271241 8.664138 10.352614 8.618349 6.853759 48 H 7.007783 7.566689 8.529092 6.864934 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408041 4.183939 6.830055 4.136325 4.805888 22 C 6.629358 7.218011 1.368512 7.983009 8.491156 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524541 4.140082 7.341894 5.119409 4.771200 26 C 9.088654 9.062319 2.503127 10.449565 10.429621 27 C 8.083591 7.493220 2.473752 9.371931 8.858371 28 C 10.279472 10.050053 3.768673 11.630491 11.427489 29 C 9.398906 8.655090 3.749946 10.668657 10.007271 30 C 10.423440 9.872586 4.258851 11.734924 11.240856 31 C 11.765847 11.086574 5.685746 13.061304 12.442733 32 H 2.761963 3.826876 4.305871 3.979015 4.792613 33 H 4.117499 4.453789 3.623408 5.440114 5.704458 34 H 2.948090 4.201565 4.643208 4.234829 5.203657 35 H 4.563083 3.784567 4.041444 5.579345 4.944277 36 H 3.389068 2.933423 5.317399 4.164095 3.785490 37 H 4.564716 4.566463 4.301992 5.517956 5.515589 38 H 3.951066 2.847707 4.891039 4.997438 4.156181 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348687 4.695149 7.058873 4.013356 5.210060 43 H 7.541532 8.249668 2.209993 8.886757 9.511147 44 H 5.392497 4.653836 8.080499 5.858778 5.166833 45 H 9.207572 9.450942 2.733346 10.575037 10.795985 46 H 7.326644 6.542192 2.658613 8.566863 7.892345 47 H 11.205719 11.074152 4.641507 12.567281 12.451739 48 H 9.739363 8.740281 4.614599 10.950931 10.054595 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761887 8.799298 0.000000 24 C 7.886253 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205130 8.112650 0.000000 26 C 8.909297 3.020020 11.032710 1.398886 9.209010 27 C 8.119584 3.764359 9.686110 1.398585 8.008266 28 C 9.988956 4.399601 12.127847 2.417355 10.085504 29 C 9.289059 4.943648 10.911618 2.417915 8.997885 30 C 10.165421 5.203435 12.077598 2.792527 9.993130 31 C 11.419089 6.606939 13.342016 4.219440 11.104171 32 H 4.767975 4.222393 4.826351 5.677432 5.908833 33 H 3.239565 3.778679 6.088963 4.650580 3.879576 34 H 2.642878 4.400800 5.188588 5.927308 4.126346 35 H 6.314423 4.843175 5.707571 4.821366 6.492530 36 H 5.973643 5.788563 4.300935 6.341786 6.424285 37 H 6.864325 4.693495 5.911397 5.330651 7.509961 38 H 3.744680 5.588626 5.044689 5.591312 3.222822 39 H 4.670513 7.182331 3.363508 7.316372 4.219320 40 H 4.586924 8.499819 2.156208 9.956152 5.816187 41 H 5.637998 9.353354 2.136689 9.739548 5.280775 42 H 1.077129 6.817865 4.894071 8.228465 3.142867 43 H 7.506548 1.076265 9.766449 2.938547 8.438342 44 H 3.127194 8.502546 5.730907 8.723079 1.077017 45 H 9.006372 2.722205 11.278182 2.156294 9.524927 46 H 7.535301 4.024986 8.783377 2.139035 7.321026 47 H 10.824893 5.058449 13.115067 3.397051 10.979411 48 H 9.656268 5.881783 11.060902 3.397835 9.150877 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116272 8.060035 7.490507 8.366443 33 H 5.699337 4.992703 6.805576 6.223946 7.036259 34 H 6.921579 6.437943 8.156831 7.749693 8.526882 35 H 6.170789 4.572763 7.095828 5.753435 6.921190 36 H 7.649782 6.266603 8.689793 7.495030 8.626092 37 H 6.513928 5.464369 7.587815 6.704142 7.674517 38 H 6.889917 5.285911 7.752680 6.363108 7.526821 39 H 8.694266 6.918761 9.574095 7.988489 9.264274 40 H 11.120959 10.205852 12.350383 11.529917 12.542391 41 H 11.113013 9.383744 12.036153 10.452872 11.739903 42 H 9.186278 8.616904 10.345247 9.841775 10.648066 43 H 2.911305 4.307343 4.244288 5.305648 5.283323 44 H 9.822304 8.478632 10.597169 9.359934 10.388438 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353767 3.321065 0.000000 34 H 9.896274 2.563570 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515155 1.770931 37 H 8.972073 2.479231 4.892861 4.822441 1.768374 38 H 8.698474 4.021748 2.540859 3.480893 3.450641 39 H 10.410063 4.273444 4.487586 4.651954 3.447232 40 H 13.895255 4.515571 6.118433 4.701899 6.463247 41 H 12.877273 5.761163 6.552453 6.205407 5.490124 42 H 11.947971 4.685824 3.632259 2.541239 6.706203 43 H 6.616600 5.156178 4.594622 5.160996 5.901272 44 H 11.411778 6.843176 4.766499 5.174297 7.101728 45 H 4.570690 6.835720 5.863948 6.895709 6.655758 46 H 4.585743 5.542425 4.546421 5.975033 3.686270 47 H 2.666960 8.938336 7.671298 8.973336 8.122369 48 H 2.667270 8.012598 6.738344 8.308545 5.951015 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052682 4.603194 2.386703 0.000000 40 H 4.987683 6.187951 5.968679 4.938585 0.000000 41 H 4.433094 6.198559 4.711743 2.494348 4.285583 42 H 6.208418 6.989263 4.556680 5.338024 4.228543 43 H 6.830613 5.666809 6.563652 8.233915 9.337636 44 H 7.101283 8.264536 3.740180 4.576379 6.584159 45 H 7.984606 6.762868 7.384492 9.194504 11.159273 46 H 5.409914 4.812814 4.422499 5.913454 9.450803 47 H 9.684514 8.516945 8.763531 10.624106 13.250550 48 H 7.715698 7.083214 6.482919 7.969859 11.868050 41 42 43 44 45 41 H 0.000000 42 H 6.128275 0.000000 43 H 10.392203 7.464401 0.000000 44 H 5.476653 4.155445 9.289783 0.000000 45 H 11.552519 9.163662 2.249089 10.215578 0.000000 46 H 8.370965 8.092448 4.774350 7.763948 4.281442 47 H 13.082163 11.136254 4.693239 11.498784 2.449257 48 H 10.394260 10.294733 6.323541 9.403969 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260016266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861807307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000658 -0.000003339 -0.000002023 2 9 0.000000356 -0.000003528 -0.000001006 3 9 0.000000186 -0.000000189 -0.000000697 4 8 -0.000000263 0.000001391 0.000000578 5 7 -0.000000607 -0.000001880 0.000002918 6 7 0.000000423 0.000000215 -0.000001447 7 7 -0.000000857 -0.000000225 0.000004092 8 7 -0.000001104 -0.000002283 0.000005194 9 7 -0.000000325 0.000005205 0.000000538 10 6 0.000000032 -0.000000336 0.000000020 11 6 0.000000397 -0.000000630 -0.000001877 12 6 -0.000000218 -0.000001844 0.000001375 13 6 0.000000028 -0.000000328 -0.000000081 14 6 0.000000721 0.000000981 -0.000003230 15 6 0.000000548 -0.000001031 -0.000001753 16 6 0.000000082 -0.000001914 -0.000000644 17 6 0.000000039 0.000001382 0.000000150 18 6 0.000000176 -0.000000665 -0.000001326 19 6 0.000000498 -0.000001876 -0.000000801 20 6 -0.000000173 0.000001403 -0.000000152 21 6 -0.000000700 -0.000003076 0.000003645 22 6 0.000000505 -0.000002486 -0.000001601 23 6 0.000000113 -0.000000272 -0.000000374 24 6 0.000000168 0.000000617 -0.000000948 25 6 -0.000001316 -0.000000704 0.000005278 26 6 0.000000360 -0.000000016 -0.000000893 27 6 0.000000056 0.000002541 -0.000000686 28 6 0.000000148 0.000001194 -0.000000760 29 6 0.000000035 0.000003663 0.000000036 30 6 -0.000000010 0.000003041 -0.000000286 31 6 -0.000000735 0.000004114 0.000000504 32 1 0.000000732 -0.000001916 -0.000002493 33 1 -0.000000314 -0.000001675 0.000001717 34 1 -0.000000034 -0.000003320 0.000000726 35 1 0.000000525 0.000002259 -0.000002678 36 1 0.000000729 0.000001334 -0.000003301 37 1 0.000001042 0.000000743 -0.000004562 38 1 -0.000000555 0.000001471 0.000001921 39 1 -0.000000187 0.000002643 0.000000365 40 1 0.000000461 -0.000003178 -0.000001192 41 1 -0.000000181 0.000002712 0.000000076 42 1 -0.000000525 -0.000004402 0.000003095 43 1 0.000000565 -0.000003409 -0.000001678 44 1 -0.000001508 0.000000389 0.000006303 45 1 0.000000374 -0.000001471 -0.000001276 46 1 -0.000000053 0.000002989 -0.000000444 47 1 0.000000059 0.000000606 -0.000000594 48 1 -0.000000350 0.000005096 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000065 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= -5.18D-11 DEPred=-5.86D-12 R= 8.85D+00 Trust test= 8.85D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00159 0.00205 0.00307 0.00373 0.00624 Eigenvalues --- 0.00787 0.00979 0.01396 0.01442 0.01597 Eigenvalues --- 0.01709 0.01870 0.01946 0.02112 0.02123 Eigenvalues --- 0.02180 0.02187 0.02195 0.02226 0.02234 Eigenvalues --- 0.02237 0.02249 0.02256 0.02274 0.02286 Eigenvalues --- 0.02298 0.02316 0.02321 0.02333 0.02448 Eigenvalues --- 0.02521 0.02547 0.03206 0.03410 0.04046 Eigenvalues --- 0.04943 0.05158 0.05333 0.05531 0.05670 Eigenvalues --- 0.05745 0.05871 0.05985 0.06340 0.06607 Eigenvalues --- 0.07752 0.08141 0.08617 0.09297 0.12408 Eigenvalues --- 0.14901 0.15371 0.15568 0.15927 0.15982 Eigenvalues --- 0.15998 0.16002 0.16002 0.16008 0.16010 Eigenvalues --- 0.16025 0.16059 0.16080 0.16724 0.17088 Eigenvalues --- 0.17914 0.19614 0.20314 0.22011 0.22064 Eigenvalues --- 0.22615 0.23070 0.23265 0.23894 0.24102 Eigenvalues --- 0.24210 0.24563 0.24739 0.25001 0.25054 Eigenvalues --- 0.25132 0.25858 0.25883 0.27123 0.27854 Eigenvalues --- 0.28744 0.29295 0.29779 0.30415 0.31728 Eigenvalues --- 0.33103 0.33608 0.34050 0.34754 0.34972 Eigenvalues --- 0.35006 0.35047 0.35230 0.35398 0.35781 Eigenvalues --- 0.35931 0.35937 0.35968 0.36036 0.36080 Eigenvalues --- 0.36159 0.36320 0.36479 0.36517 0.36590 Eigenvalues --- 0.37270 0.41478 0.42308 0.42943 0.43296 Eigenvalues --- 0.43686 0.44566 0.46068 0.46102 0.47089 Eigenvalues --- 0.47205 0.47473 0.48105 0.48289 0.48393 Eigenvalues --- 0.48655 0.49882 0.50264 0.50685 0.52528 Eigenvalues --- 0.53561 0.53745 0.56110 0.57444 0.61545 Eigenvalues --- 0.64702 0.65413 1.28280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.08587518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23330 0.76670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 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-3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 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=-2.706865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570512 2.601822 2 9 0 -3.556455 -0.945751 1.733660 3 9 0 -6.924677 -0.955653 -1.506382 4 8 0 -0.782367 0.315541 -1.214387 5 7 0 -2.183185 1.986169 0.810094 6 7 0 1.563175 -1.044158 0.236814 7 7 0 -1.974619 2.727567 -0.298792 8 7 0 -3.796967 3.457339 0.804339 9 7 0 8.658700 0.774885 -1.744826 10 6 0 -1.502785 -0.184665 -0.115631 11 6 0 -0.864157 -1.546704 0.272600 12 6 0 -1.375815 0.813210 1.054989 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773674 -2.474253 -0.935796 15 6 0 0.491472 -1.365348 0.888591 16 6 0 -3.929329 -0.768453 0.445789 17 6 0 -3.407586 -0.220041 -1.795905 18 6 0 2.655854 -0.935375 1.065366 19 6 0 -5.260858 -0.963150 0.138696 20 6 0 -4.734913 -0.405262 -2.157410 21 6 0 -3.278557 2.424598 1.443629 22 6 0 2.396176 -1.184067 2.385800 23 6 0 -5.638405 -0.773933 -1.178602 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967405 3.596912 -0.254037 26 6 0 5.120584 -0.540765 1.252543 27 6 0 4.028785 -0.250273 -0.875032 28 6 0 6.331268 -0.193773 0.685550 29 6 0 5.234909 0.097396 -1.453356 30 6 0 6.394916 0.127969 -0.674326 31 6 0 7.643805 0.485052 -1.264964 32 1 0 -1.519386 -1.987158 1.024911 33 1 0 -0.332466 1.112525 1.137377 34 1 0 -1.699284 0.378651 1.995717 35 1 0 -0.097710 -2.051134 -1.674383 36 1 0 -1.754212 -2.608779 -1.389375 37 1 0 -0.395094 -3.448623 -0.632398 38 1 0 -1.020620 1.253157 -1.304476 39 1 0 -2.679145 0.062815 -2.540887 40 1 0 -5.972219 -1.247816 0.898231 41 1 0 -5.068747 -0.268245 -3.174901 42 1 0 -3.646967 1.972250 2.349091 43 1 0 3.070681 -1.162177 3.224197 44 1 0 -3.088507 4.355632 -1.008785 45 1 0 5.089018 -0.794093 2.302676 46 1 0 3.126106 -0.275664 -1.466801 47 1 0 7.228942 -0.172660 1.286110 48 1 0 5.285609 0.346111 -2.503486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522104 4.239976 6.279265 0.000000 5 N 4.942340 3.366749 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665460 3.075115 4.852499 7 N 5.854581 4.486238 6.287086 2.842120 1.350110 8 N 7.009108 4.506516 5.881879 4.799371 2.183729 9 N 9.329629 12.816803 15.680984 9.467106 11.204521 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809190 12 C 3.545000 2.882660 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823170 14 C 3.953961 4.148033 6.361333 2.803683 4.993016 15 C 1.743805 4.156431 7.804039 2.978350 4.288661 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741676 3.627361 18 C 2.533882 6.248160 9.919722 4.310851 5.658346 19 C 6.518450 2.334353 2.339794 4.850028 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586539 21 C 5.786242 3.394201 5.781250 4.212378 1.339189 22 C 1.710787 5.992987 10.103443 5.031233 5.788246 23 C 7.460360 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621293 11.064233 5.107903 6.655882 25 C 6.973540 4.993367 6.160700 4.057592 2.083716 26 C 4.694501 8.699799 12.364147 6.454753 7.741202 27 C 4.962212 8.051387 10.994294 4.856181 6.813948 28 C 6.065377 9.971512 13.457530 7.380580 8.789969 29 C 6.276754 9.409213 12.205214 6.025969 7.982404 30 C 6.749415 10.294710 13.389478 7.200017 8.901698 31 C 8.172471 11.682669 14.641537 8.428029 10.155243 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240579 3.871196 7.397572 2.523566 2.072565 34 H 3.183490 2.296039 6.430381 3.339085 2.055231 35 H 4.384614 4.979914 6.916342 2.506292 5.178961 36 H 4.821519 3.970779 5.429569 3.086544 5.112262 37 H 3.909508 4.675126 7.043736 3.828528 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895426 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749472 5.411935 42 H 5.647362 2.983568 5.846424 4.863023 2.123997 43 H 2.443171 6.796136 11.060208 6.060582 6.583546 44 H 7.927246 5.987040 6.570658 4.656489 3.121263 45 H 4.424296 8.665505 12.604122 6.933555 7.927332 46 H 4.889412 7.439663 10.073837 3.960985 6.203927 47 H 6.763422 10.822326 14.447700 8.406658 9.668260 48 H 7.096961 9.889611 12.319899 6.203471 8.333816 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022584 2.251759 0.000000 9 N 7.588299 10.907404 12.993747 0.000000 10 C 3.203601 2.955887 4.401569 10.335898 0.000000 11 C 2.479067 4.452977 5.824481 10.007227 1.553615 12 C 3.571679 2.419928 3.593915 10.417865 1.543447 13 C 4.634501 3.282762 4.147010 11.753349 1.526402 14 C 2.980109 5.376520 6.881290 10.009051 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073997 4.243041 12.870088 2.558148 17 C 5.433192 3.603211 4.520621 12.107342 2.540244 18 C 1.375602 6.059650 7.810441 6.845168 4.387779 19 C 6.825219 4.961064 4.703912 14.153533 3.846275 20 C 6.768043 4.570372 4.956954 13.451834 3.829383 21 C 6.077091 2.197288 1.320604 12.465388 3.520356 22 C 2.309027 6.450718 7.899284 7.753629 4.738972 23 C 7.344329 5.143723 5.022610 14.391895 4.310510 24 C 2.447715 6.828978 8.740617 5.378871 5.501708 25 C 6.504354 1.320374 1.351967 12.056227 4.057658 26 C 3.733667 7.964330 9.783070 4.820105 6.772572 27 C 2.818810 6.726101 8.820945 4.821162 5.583839 28 C 4.864075 8.859510 10.766888 3.501709 7.874920 29 C 4.200172 7.760677 9.897535 3.502326 6.874997 30 C 5.054679 8.772004 10.823385 2.586346 7.923608 31 C 6.447316 9.923530 12.000325 1.159432 9.242813 32 H 3.318514 4.918136 5.905809 10.903842 2.133096 33 H 3.009278 2.714333 4.196646 9.447865 2.149971 34 H 3.970109 3.295145 3.911263 11.019823 2.194021 35 H 2.724925 5.315168 7.083209 9.201416 2.808496 36 H 4.012180 5.451104 6.766315 10.954646 2.749904 37 H 3.220528 6.383692 7.831301 10.052198 3.485320 38 H 3.785396 2.023709 4.124758 9.701128 1.926958 39 H 5.190211 3.553062 4.895188 11.388041 2.706831 40 H 7.567108 5.763449 5.184499 15.004695 4.704684 41 H 7.498282 5.178854 5.597478 13.841100 4.699171 42 H 6.380126 3.221573 2.148080 13.023950 3.914671 43 H 3.348277 7.279877 8.623238 7.724594 5.746875 44 H 7.235150 2.096529 2.143890 12.302861 4.891476 45 H 4.094128 8.310517 9.963956 5.620195 7.047799 46 H 2.436318 6.033327 8.186717 5.638310 4.822922 47 H 5.827645 9.778996 11.618075 3.482617 8.843533 48 H 4.826863 7.952542 10.154539 3.483841 7.215668 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870411 18 C 3.659602 4.394544 5.859303 4.258457 2.213747 19 C 4.437279 4.369051 2.443102 4.855181 5.814930 20 C 4.710689 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431471 5.994567 5.374465 22 C 3.902165 4.470804 6.135976 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535115 6.990653 5.288244 3.573483 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147303 6.638937 8.275037 6.577954 4.716045 27 C 5.190248 5.836581 7.009407 5.292768 4.106865 28 C 7.333150 7.781364 9.375353 7.636069 5.959616 29 C 6.548328 7.106747 8.274721 6.556242 5.488581 30 C 7.509684 7.990266 9.379760 7.630768 6.286760 31 C 8.881304 9.318981 10.677032 8.928594 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753730 3.735308 39 H 3.714895 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585544 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756037 6.230383 5.513556 43 H 4.933836 5.327189 7.129316 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334661 6.777478 8.535786 6.905200 4.843903 46 H 4.534673 5.273743 6.173941 4.508220 3.698186 47 H 8.271243 8.664132 10.352612 8.618356 6.853760 48 H 7.007784 7.566736 8.529113 6.864912 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408044 4.183939 6.830062 4.136327 4.805888 22 C 6.629358 7.218009 1.368512 7.983010 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712988 1.466531 9.227952 9.081441 25 C 4.524541 4.140078 7.341900 5.119408 4.771196 26 C 9.088654 9.062317 2.503127 10.449565 10.429620 27 C 8.083605 7.493232 2.473752 9.371942 8.858381 28 C 10.279475 10.050054 3.768673 11.630493 11.427489 29 C 9.398920 8.655103 3.749947 10.668669 10.007282 30 C 10.423449 9.872593 4.258851 11.734932 11.240862 31 C 11.765857 11.086582 5.685746 13.061312 12.442740 32 H 2.761965 3.826879 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623416 5.440114 5.704457 34 H 2.948088 4.201562 4.643216 4.234827 5.203655 35 H 4.563081 3.784567 4.041443 5.579342 4.944275 36 H 3.389065 2.933425 5.317398 4.164091 3.785491 37 H 4.564715 4.566465 4.301989 5.517955 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348692 4.695150 7.058880 4.013360 5.210061 43 H 7.541532 8.249666 2.209994 8.886758 9.511146 44 H 5.392496 4.653832 8.080505 5.858777 5.166827 45 H 9.207566 9.450935 2.733346 10.575033 10.795979 46 H 7.326665 6.542212 2.658614 8.566880 7.892361 47 H 11.205718 11.074149 4.641507 12.567280 12.451737 48 H 9.739383 8.740300 4.614599 10.950948 10.054611 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761887 8.799299 0.000000 24 C 7.886268 2.532456 9.735851 0.000000 25 C 2.086434 7.654704 5.205127 8.112665 0.000000 26 C 8.909291 3.020018 11.032710 1.398887 9.209003 27 C 8.119629 3.764360 9.686121 1.398585 8.008317 28 C 9.988958 4.399600 12.127848 2.417355 10.085506 29 C 9.289106 4.943649 10.911629 2.417915 8.997940 30 C 10.165448 5.203435 12.077605 2.792527 9.993161 31 C 11.419120 6.606939 13.342024 4.219440 11.104208 32 H 4.767976 4.222393 4.826354 5.677431 5.908833 33 H 3.239564 3.778674 6.088963 4.650596 3.879577 34 H 2.642877 4.400801 5.188585 5.927321 4.126346 35 H 6.314424 4.843177 5.707568 4.821364 6.492530 36 H 5.973644 5.788564 4.300934 6.341783 6.424285 37 H 6.864326 4.693498 5.911397 5.330643 7.509961 38 H 3.744681 5.588621 5.044688 5.591321 3.222822 39 H 4.670512 7.182329 3.363508 7.316375 4.219315 40 H 4.586927 8.499822 2.156208 9.956157 5.816187 41 H 5.637996 9.353353 2.136689 9.739550 5.280770 42 H 1.077129 6.817863 4.894074 8.228479 3.142867 43 H 7.506543 1.076265 9.766450 2.938547 8.438336 44 H 3.127194 8.502542 5.730903 8.723094 1.077017 45 H 9.006345 2.722203 11.278178 2.156294 9.524897 46 H 7.535365 4.024988 8.783393 2.139035 7.321101 47 H 10.824883 5.058447 13.115065 3.397051 10.979399 48 H 9.656333 5.881784 11.060918 3.397835 9.150955 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366443 33 H 5.699333 4.992747 6.805580 6.223990 7.036284 34 H 6.921578 6.437975 8.156836 7.749725 8.526902 35 H 6.170795 4.572748 7.095832 5.753421 6.921185 36 H 7.649787 6.266591 8.689796 7.495018 8.626087 37 H 6.513935 5.464341 7.587818 6.704115 7.674504 38 H 6.889912 5.285945 7.752681 6.363143 7.526839 39 H 8.694263 6.918773 9.574094 7.988502 9.264280 40 H 11.120960 10.205863 12.350386 11.529930 12.542399 41 H 11.113011 9.383753 12.036153 10.452882 11.739908 42 H 9.186273 8.616945 10.345250 9.841819 10.648091 43 H 2.911302 4.307344 4.244286 5.305649 5.283324 44 H 9.822296 8.478685 10.597170 9.359993 10.388471 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353794 3.321064 0.000000 34 H 9.896297 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972059 2.479231 4.892862 4.822441 1.768374 38 H 8.698495 4.021748 2.540861 3.480893 3.450642 39 H 10.410071 4.273447 4.487585 4.651952 3.447233 40 H 13.895264 4.515573 6.118433 4.701898 6.463244 41 H 12.877279 5.761167 6.552452 6.205405 5.490123 42 H 11.947999 4.685826 3.632257 2.541239 6.706205 43 H 6.616600 5.156178 4.594616 5.160996 5.901274 44 H 11.411816 6.843176 4.766499 5.174297 7.101728 45 H 4.570689 6.835722 5.863924 6.895694 6.655772 46 H 4.585742 5.542423 4.546486 5.975078 3.686242 47 H 2.666960 8.938337 7.671291 8.973333 8.122377 48 H 2.667270 8.012596 6.738401 8.308588 5.950993 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790586 0.000000 39 H 3.052687 4.603197 2.386700 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208419 6.989265 4.556681 5.338025 4.228548 43 H 6.830615 5.666812 6.563646 8.233912 9.337639 44 H 7.101283 8.264536 3.740180 4.576374 6.584158 45 H 7.984618 6.762890 7.384473 9.194496 11.159270 46 H 5.409892 4.812770 4.422553 5.913474 9.450819 47 H 9.684521 8.516955 8.763524 10.624102 13.250550 48 H 7.715680 7.083175 6.482969 7.969879 11.868066 41 42 43 44 45 41 H 0.000000 42 H 6.128276 0.000000 43 H 10.392202 7.464397 0.000000 44 H 5.476646 4.155445 9.289777 0.000000 45 H 11.552513 9.163637 2.249083 10.215545 0.000000 46 H 8.370979 8.092507 4.774353 7.764026 4.281442 47 H 13.082160 11.136245 4.693236 11.498771 2.449257 48 H 10.394274 10.294793 6.323543 9.404054 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254594401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856385481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000652 -0.000003330 -0.000002104 2 9 0.000000409 -0.000003547 -0.000000879 3 9 0.000000169 -0.000000197 -0.000000676 4 8 -0.000000253 0.000001415 0.000000621 5 7 -0.000000564 -0.000001852 0.000002960 6 7 0.000000307 0.000000175 -0.000001402 7 7 -0.000000977 -0.000000200 0.000004055 8 7 -0.000001105 -0.000002266 0.000005071 9 7 -0.000000382 0.000005214 0.000000581 10 6 0.000000047 -0.000000323 -0.000000017 11 6 0.000000534 -0.000000670 -0.000001896 12 6 -0.000000227 -0.000001890 0.000001354 13 6 0.000000091 -0.000000279 -0.000000281 14 6 0.000000703 0.000001030 -0.000003193 15 6 0.000000420 -0.000001059 -0.000001744 16 6 0.000000317 -0.000001879 -0.000000596 17 6 -0.000000134 0.000001338 0.000000057 18 6 0.000000425 -0.000000590 -0.000001316 19 6 0.000000214 -0.000001923 -0.000000803 20 6 0.000000002 0.000001413 -0.000000052 21 6 -0.000000726 -0.000003067 0.000003697 22 6 0.000000521 -0.000002483 -0.000001677 23 6 0.000000150 -0.000000207 -0.000000622 24 6 0.000000178 0.000000609 -0.000000910 25 6 -0.000001220 -0.000000667 0.000005286 26 6 0.000000216 -0.000000056 -0.000000991 27 6 -0.000000030 0.000002502 -0.000000451 28 6 0.000000073 0.000001103 -0.000000558 29 6 -0.000000177 0.000003708 -0.000000122 30 6 -0.000000095 0.000003001 -0.000000108 31 6 -0.000000304 0.000004215 0.000000265 32 1 0.000000681 -0.000001903 -0.000002480 33 1 -0.000000319 -0.000001679 0.000001681 34 1 -0.000000023 -0.000003287 0.000000786 35 1 0.000000517 0.000002258 -0.000002670 36 1 0.000000719 0.000001326 -0.000003317 37 1 0.000001046 0.000000734 -0.000004561 38 1 -0.000000532 0.000001433 0.000001926 39 1 -0.000000240 0.000002600 0.000000432 40 1 0.000000428 -0.000003184 -0.000001132 41 1 -0.000000166 0.000002691 0.000000146 42 1 -0.000000526 -0.000004427 0.000003135 43 1 0.000000574 -0.000003422 -0.000001668 44 1 -0.000001521 0.000000359 0.000006338 45 1 0.000000391 -0.000001512 -0.000001313 46 1 -0.000000049 0.000003036 -0.000000468 47 1 0.000000110 0.000000578 -0.000000616 48 1 -0.000000322 0.000005161 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006338 RMS 0.000001891 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 0.000000021 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= -7.73D-12 DEPred=-2.71D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00122 0.00246 0.00312 0.00366 0.00635 Eigenvalues --- 0.00767 0.00982 0.01389 0.01441 0.01597 Eigenvalues --- 0.01698 0.01871 0.01947 0.02112 0.02123 Eigenvalues --- 0.02179 0.02185 0.02191 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02276 0.02285 Eigenvalues --- 0.02298 0.02316 0.02321 0.02333 0.02445 Eigenvalues --- 0.02522 0.02548 0.03166 0.03372 0.03980 Eigenvalues --- 0.04944 0.05171 0.05308 0.05486 0.05669 Eigenvalues --- 0.05749 0.05797 0.05973 0.06332 0.06424 Eigenvalues --- 0.07717 0.08038 0.08589 0.09274 0.12407 Eigenvalues --- 0.14661 0.15382 0.15573 0.15930 0.15985 Eigenvalues --- 0.15999 0.16002 0.16002 0.16009 0.16012 Eigenvalues --- 0.16024 0.16061 0.16080 0.16777 0.17062 Eigenvalues --- 0.17882 0.19337 0.20258 0.22024 0.22059 Eigenvalues --- 0.22647 0.22910 0.23267 0.23893 0.24025 Eigenvalues --- 0.24224 0.24578 0.24734 0.25006 0.25059 Eigenvalues --- 0.25136 0.25801 0.25876 0.27129 0.27705 Eigenvalues --- 0.28757 0.29326 0.29766 0.30423 0.31597 Eigenvalues --- 0.33112 0.33593 0.33981 0.34770 0.34972 Eigenvalues --- 0.34998 0.35053 0.35232 0.35394 0.35788 Eigenvalues --- 0.35932 0.35941 0.35976 0.36034 0.36081 Eigenvalues --- 0.36159 0.36315 0.36483 0.36515 0.36589 Eigenvalues --- 0.37408 0.41492 0.42291 0.42946 0.43266 Eigenvalues --- 0.43659 0.44600 0.45957 0.46086 0.47065 Eigenvalues --- 0.47199 0.47461 0.48108 0.48264 0.48395 Eigenvalues --- 0.48654 0.49875 0.50285 0.50763 0.52455 Eigenvalues --- 0.53557 0.53760 0.56132 0.57447 0.61322 Eigenvalues --- 0.64701 0.65413 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.81430484D-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: 0.75869 0.24131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 -0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 0.00000 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0.00000 1.92634 A55 2.14117 0.00000 -0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 -0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 0.00000 2.10783 A59 2.25107 -0.00000 -0.00000 0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 -0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 -0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 0.00000 2.07491 A66 2.00416 0.00000 -0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 -0.00000 -0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 -0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 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0.00000 0.00000 -0.00406 D25 3.13216 0.00000 -0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 0.00000 -0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 -0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D30 -0.92047 0.00000 0.00000 -0.00000 -0.00000 -0.92047 D31 1.23290 -0.00000 0.00000 -0.00000 -0.00000 1.23290 D32 -3.00053 0.00000 0.00000 -0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 0.00000 -0.00000 -0.00000 -2.98168 D34 -0.82831 -0.00000 0.00000 -0.00000 -0.00000 -0.82831 D35 1.22144 0.00000 0.00000 -0.00000 -0.00000 1.22144 D36 1.17438 -0.00000 0.00000 -0.00000 -0.00000 1.17438 D37 -2.95544 -0.00000 0.00000 -0.00000 -0.00000 -2.95544 D38 -0.90568 0.00000 0.00000 -0.00000 -0.00000 -0.90568 D39 1.28834 -0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 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0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.051116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570507 2.601825 2 9 0 -3.556456 -0.945753 1.733659 3 9 0 -6.924675 -0.955656 -1.506387 4 8 0 -0.782366 0.315543 -1.214383 5 7 0 -2.183188 1.986170 0.810094 6 7 0 1.563176 -1.044157 0.236816 7 7 0 -1.974619 2.727569 -0.298790 8 7 0 -3.796973 3.457338 0.804334 9 7 0 8.658699 0.774881 -1.744831 10 6 0 -1.502785 -0.184663 -0.115629 11 6 0 -0.864157 -1.546703 0.272603 12 6 0 -1.375817 0.813212 1.054992 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773673 -2.474252 -0.935791 15 6 0 0.491473 -1.365345 0.888594 16 6 0 -3.929329 -0.768455 0.445788 17 6 0 -3.407583 -0.220040 -1.795905 18 6 0 2.655856 -0.935374 1.065368 19 6 0 -5.260857 -0.963153 0.138694 20 6 0 -4.734910 -0.405263 -2.157412 21 6 0 -3.278563 2.424597 1.443625 22 6 0 2.396177 -1.184063 2.385802 23 6 0 -5.638403 -0.773935 -1.178605 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967406 3.596912 -0.254040 26 6 0 5.120588 -0.540775 1.252540 27 6 0 4.028783 -0.250264 -0.875030 28 6 0 6.331271 -0.193784 0.685546 29 6 0 5.234906 0.097404 -1.453355 30 6 0 6.394916 0.127967 -0.674329 31 6 0 7.643805 0.485049 -1.264968 32 1 0 -1.519386 -1.987156 1.024915 33 1 0 -0.332469 1.112527 1.137381 34 1 0 -1.699289 0.378653 1.995719 35 1 0 -0.097710 -2.051133 -1.674380 36 1 0 -1.754212 -2.608780 -1.389369 37 1 0 -0.395092 -3.448622 -0.632393 38 1 0 -1.020619 1.253158 -1.304473 39 1 0 -2.679142 0.062816 -2.540886 40 1 0 -5.972219 -1.247820 0.898227 41 1 0 -5.068743 -0.268245 -3.174903 42 1 0 -3.646976 1.972248 2.349086 43 1 0 3.070682 -1.162172 3.224199 44 1 0 -3.088507 4.355632 -1.008787 45 1 0 5.089023 -0.794110 2.302671 46 1 0 3.126102 -0.275648 -1.466797 47 1 0 7.228947 -0.172679 1.286103 48 1 0 5.285605 0.346125 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942341 3.366751 6.041698 2.975198 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852501 7 N 5.854580 4.486240 6.287089 2.842120 1.350110 8 N 7.009110 4.506518 5.881876 4.799370 2.183729 9 N 9.329629 12.816805 15.680980 9.467105 11.204525 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545001 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411195 2.823169 14 C 3.953961 4.148030 6.361331 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978349 4.288662 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196506 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248163 9.919722 4.310850 5.658350 19 C 6.518452 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586537 21 C 5.786245 3.394201 5.781246 4.212377 1.339189 22 C 1.710787 5.992990 10.103444 5.031232 5.788248 23 C 7.460362 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621295 11.064233 5.107902 6.655886 25 C 6.973540 4.993369 6.160700 4.057591 2.083716 26 C 4.694502 8.699803 12.364148 6.454754 7.741211 27 C 4.962212 8.051386 10.994290 4.856177 6.813946 28 C 6.065377 9.971516 13.457530 7.380581 8.789978 29 C 6.276754 9.409213 12.205210 6.025965 7.982403 30 C 6.749415 10.294712 13.389476 7.200016 8.901702 31 C 8.172471 11.682671 14.641534 8.428027 10.155246 32 H 2.789561 2.395098 6.057114 3.295463 4.034117 33 H 3.240577 3.871196 7.397571 2.523567 2.072565 34 H 3.183493 2.296039 6.430380 3.339085 2.055231 35 H 4.384615 4.979911 6.916338 2.506293 5.178961 36 H 4.821519 3.970775 5.429567 3.086546 5.112262 37 H 3.909508 4.675124 7.043735 3.828528 5.900425 38 H 5.132734 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328355 3.895424 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411933 42 H 5.647366 2.983567 5.846418 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060581 6.583548 44 H 7.927245 5.987042 6.570660 4.656488 3.121263 45 H 4.424296 8.665511 12.604125 6.933557 7.927345 46 H 4.889411 7.439661 10.073832 3.960978 6.203919 47 H 6.763423 10.822332 14.447700 8.406659 9.668272 48 H 7.096961 9.889609 12.319893 6.203466 8.333811 6 7 8 9 10 6 N 0.000000 7 N 5.198921 0.000000 8 N 7.022587 2.251759 0.000000 9 N 7.588299 10.907404 12.993751 0.000000 10 C 3.203601 2.955887 4.401568 10.335898 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571682 2.419928 3.593915 10.417869 1.543447 13 C 4.634500 3.282764 4.147008 11.753348 1.526402 14 C 2.980108 5.376521 6.881289 10.009049 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073999 4.243041 12.870088 2.558148 17 C 5.433192 3.603212 4.520617 12.107339 2.540244 18 C 1.375602 6.059651 7.810445 6.845167 4.387779 19 C 6.825219 4.961067 4.703910 14.153532 3.846275 20 C 6.768042 4.570373 4.956949 13.451830 3.829383 21 C 6.077094 2.197288 1.320604 12.465394 3.520355 22 C 2.309027 6.450717 7.899288 7.753629 4.738973 23 C 7.344329 5.143726 5.022607 14.391892 4.310510 24 C 2.447715 6.828979 8.740622 5.378871 5.501708 25 C 6.504355 1.320374 1.351967 12.056229 4.057658 26 C 3.733667 7.964336 9.783081 4.820105 6.772574 27 C 2.818810 6.726096 8.820943 4.821161 5.583837 28 C 4.864075 8.859516 10.766899 3.501709 7.874922 29 C 4.200172 7.760673 9.897533 3.502326 6.874995 30 C 5.054679 8.772005 10.823390 2.586346 7.923608 31 C 6.447315 9.923531 12.000329 1.159432 9.242813 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009281 2.714333 4.196647 9.447871 2.149971 34 H 3.970114 3.295145 3.911263 11.019829 2.194021 35 H 2.724924 5.315169 7.083206 9.201414 2.808496 36 H 4.012179 5.451106 6.766313 10.954644 2.749904 37 H 3.220526 6.383692 7.831300 10.052195 3.485320 38 H 3.785396 2.023709 4.124756 9.701127 1.926958 39 H 5.190210 3.553062 4.895183 11.388037 2.706831 40 H 7.567108 5.763452 5.184498 15.004694 4.704684 41 H 7.498281 5.178854 5.597472 13.841094 4.699171 42 H 6.380130 3.221573 2.148081 13.023958 3.914670 43 H 3.348277 7.279876 8.623242 7.724595 5.746875 44 H 7.235151 2.096529 2.143890 12.302861 4.891475 45 H 4.094128 8.310527 9.963973 5.620195 7.047803 46 H 2.436318 6.033316 8.186708 5.638310 4.822917 47 H 5.827644 9.779005 11.618090 3.482617 8.843536 48 H 4.826863 7.952534 10.154532 3.483841 7.215665 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870410 18 C 3.659602 4.394547 5.859304 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792898 2.523497 3.431468 5.994565 5.374466 22 C 3.902165 4.470806 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784126 5.159034 6.496033 24 C 4.918520 5.535119 6.990653 5.288243 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638944 8.275039 6.577951 4.716044 27 C 5.190248 5.836580 7.009404 5.292769 4.106865 28 C 7.333150 7.781371 9.375354 7.636065 5.959616 29 C 6.548327 7.106747 8.274718 6.556242 5.488581 30 C 7.509683 7.990270 9.379760 7.630766 6.286760 31 C 8.881303 9.318985 10.677031 8.928592 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897702 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756033 6.230381 5.513558 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211872 7.010413 45 H 6.334660 6.777489 8.535790 6.905195 4.843903 46 H 4.534673 5.273738 6.173936 4.508223 3.698186 47 H 8.271242 8.664142 10.352614 8.618351 6.853759 48 H 7.007783 7.566734 8.529109 6.864914 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183934 6.830066 4.136325 4.805883 22 C 6.629360 7.218009 1.368512 7.983012 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712986 1.466531 9.227952 9.081440 25 C 4.524542 4.140076 7.341902 5.119409 4.771195 26 C 9.088657 9.062317 2.503127 10.449567 10.429620 27 C 8.083603 7.493228 2.473752 9.371940 8.858377 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398919 8.655099 3.749947 10.668667 10.007278 30 C 10.423449 9.872591 4.258851 11.734931 11.240859 31 C 11.765857 11.086579 5.685745 13.061312 12.442736 32 H 2.761965 3.826881 4.305871 3.979018 4.792618 33 H 4.117499 4.453789 3.623419 5.440114 5.704457 34 H 2.948088 4.201562 4.643221 4.234827 5.203654 35 H 4.563078 3.784564 4.041443 5.579339 4.944272 36 H 3.389061 2.933426 5.317398 4.164088 3.785491 37 H 4.564713 4.566465 4.301987 5.517953 5.515591 38 H 3.951067 2.847704 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695145 7.058886 4.013356 5.210055 43 H 7.541535 8.249666 2.209994 8.886760 9.511147 44 H 5.392498 4.653831 8.080505 5.858779 5.166827 45 H 9.207571 9.450937 2.733346 10.575037 10.795981 46 H 7.326661 6.542206 2.658614 8.566876 7.892355 47 H 11.205722 11.074149 4.641507 12.567283 12.451737 48 H 9.739379 8.740294 4.614599 10.950944 10.054604 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761884 8.799300 0.000000 24 C 7.886273 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205127 8.112667 0.000000 26 C 8.909303 3.020019 11.032710 1.398887 9.209011 27 C 8.119627 3.764360 9.686117 1.398585 8.008312 28 C 9.988969 4.399600 12.127849 2.417355 10.085514 29 C 9.289106 4.943649 10.911625 2.417915 8.997936 30 C 10.165454 5.203435 12.077603 2.792527 9.993163 31 C 11.419126 6.606939 13.342021 4.219440 11.104210 32 H 4.767975 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088962 4.650601 3.879577 34 H 2.642877 4.400806 5.188585 5.927327 4.126346 35 H 6.314423 4.843177 5.707565 4.821363 6.492529 36 H 5.973641 5.788564 4.300932 6.341782 6.424284 37 H 6.864325 4.693497 5.911396 5.330641 7.509960 38 H 3.744679 5.588620 5.044688 5.591320 3.222821 39 H 4.670507 7.182328 3.363508 7.316373 4.219312 40 H 4.586926 8.499824 2.156208 9.956158 5.816189 41 H 5.637991 9.353353 2.136689 9.739548 5.280767 42 H 1.077129 6.817870 4.894068 8.228487 3.142867 43 H 7.506549 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730905 8.723095 1.077017 45 H 9.006361 2.722204 11.278180 2.156294 9.524910 46 H 7.535358 4.024988 8.783387 2.139035 7.321089 47 H 10.824898 5.058448 13.115066 3.397051 10.979411 48 H 9.656329 5.881784 11.060912 3.397835 9.150946 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699342 4.992747 6.805588 6.223991 7.036290 34 H 6.921588 6.437977 8.156845 7.749728 8.526908 35 H 6.170792 4.572749 7.095829 5.753422 6.921183 36 H 7.649784 6.266592 8.689793 7.495018 8.626086 37 H 6.513929 5.464342 7.587812 6.704115 7.674500 38 H 6.889915 5.285940 7.752683 6.363138 7.526839 39 H 8.694262 6.918768 9.574092 7.988497 9.264277 40 H 11.120963 10.205862 12.350388 11.529928 12.542399 41 H 11.113010 9.383748 12.036151 10.452876 11.739904 42 H 9.186287 8.616946 10.345263 9.841820 10.648099 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822303 8.478678 10.597177 9.359987 10.388471 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353799 3.321063 0.000000 34 H 9.896302 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239087 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972055 2.479232 4.892863 4.822441 1.768374 38 H 8.698494 4.021748 2.540862 3.480893 3.450642 39 H 10.410066 4.273448 4.487585 4.651951 3.447232 40 H 13.895264 4.515573 6.118433 4.701897 6.463240 41 H 12.877274 5.761169 6.552452 6.205404 5.490121 42 H 11.948007 4.685824 3.632259 2.541239 6.706203 43 H 6.616600 5.156178 4.594617 5.161001 5.901274 44 H 11.411817 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835721 5.863936 6.895707 6.655768 46 H 4.585742 5.542423 4.546481 5.975075 3.686246 47 H 2.666959 8.938337 7.671302 8.973344 8.122373 48 H 2.667270 8.012596 6.738399 8.308587 5.950995 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987675 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208415 6.989263 4.556680 5.338020 4.228544 43 H 6.830615 5.666811 6.563645 8.233911 9.337642 44 H 7.101283 8.264535 3.740179 4.576371 6.584161 45 H 7.984614 6.762880 7.384478 9.194496 11.159274 46 H 5.409895 4.812775 4.422544 5.913467 9.450816 47 H 9.684517 8.516947 8.763528 10.624101 13.250553 48 H 7.715681 7.083177 6.482962 7.969872 11.868063 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392202 7.464405 0.000000 44 H 5.476645 4.155445 9.289776 0.000000 45 H 11.552514 9.163655 2.249085 10.215557 0.000000 46 H 8.370972 8.092502 4.774352 7.764013 4.281442 47 H 13.082159 11.136262 4.693237 11.498781 2.449257 48 H 10.394267 10.294790 6.323543 9.404042 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254481611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856272670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000003299 -0.000002225 2 9 0.000000405 -0.000003551 -0.000000795 3 9 0.000000173 -0.000000202 -0.000000645 4 8 -0.000000253 0.000001431 0.000000676 5 7 -0.000000504 -0.000001801 0.000002909 6 7 0.000000158 0.000000158 -0.000001417 7 7 -0.000001085 -0.000000277 0.000004046 8 7 -0.000001129 -0.000002223 0.000005009 9 7 -0.000000350 0.000005226 0.000000569 10 6 0.000000090 -0.000000352 -0.000000042 11 6 0.000000625 -0.000000615 -0.000001847 12 6 -0.000000234 -0.000001865 0.000001368 13 6 0.000000093 -0.000000240 -0.000000463 14 6 0.000000707 0.000001031 -0.000003196 15 6 0.000000328 -0.000001128 -0.000001718 16 6 0.000000439 -0.000001886 -0.000000546 17 6 -0.000000235 0.000001317 0.000000037 18 6 0.000000582 -0.000000543 -0.000001255 19 6 0.000000074 -0.000001954 -0.000000770 20 6 0.000000103 0.000001417 0.000000026 21 6 -0.000000672 -0.000003126 0.000003775 22 6 0.000000519 -0.000002516 -0.000001657 23 6 0.000000148 -0.000000152 -0.000000846 24 6 0.000000215 0.000000618 -0.000000881 25 6 -0.000001154 -0.000000623 0.000005301 26 6 0.000000226 -0.000000027 -0.000001029 27 6 -0.000000043 0.000002475 -0.000000448 28 6 0.000000026 0.000001135 -0.000000586 29 6 -0.000000132 0.000003682 -0.000000119 30 6 -0.000000022 0.000003013 -0.000000082 31 6 -0.000000408 0.000004179 0.000000307 32 1 0.000000683 -0.000001894 -0.000002496 33 1 -0.000000346 -0.000001667 0.000001685 34 1 -0.000000008 -0.000003297 0.000000769 35 1 0.000000510 0.000002251 -0.000002666 36 1 0.000000720 0.000001326 -0.000003319 37 1 0.000001045 0.000000735 -0.000004566 38 1 -0.000000510 0.000001411 0.000001934 39 1 -0.000000282 0.000002573 0.000000482 40 1 0.000000401 -0.000003194 -0.000001097 41 1 -0.000000166 0.000002683 0.000000187 42 1 -0.000000532 -0.000004431 0.000003149 43 1 0.000000595 -0.000003418 -0.000001659 44 1 -0.000001528 0.000000352 0.000006344 45 1 0.000000380 -0.000001484 -0.000001312 46 1 -0.000000058 0.000003010 -0.000000489 47 1 0.000000092 0.000000606 -0.000000619 48 1 -0.000000323 0.000005136 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000047 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= 4.37D-11 DEPred=-2.05D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00232 0.00335 0.00353 0.00618 Eigenvalues --- 0.00774 0.00982 0.01400 0.01445 0.01597 Eigenvalues --- 0.01703 0.01872 0.01950 0.02113 0.02123 Eigenvalues --- 0.02179 0.02186 0.02194 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02276 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02451 Eigenvalues --- 0.02520 0.02546 0.03199 0.03392 0.04028 Eigenvalues --- 0.04943 0.05153 0.05345 0.05522 0.05670 Eigenvalues --- 0.05747 0.05855 0.05973 0.06290 0.06517 Eigenvalues --- 0.07737 0.08090 0.08569 0.09282 0.12384 Eigenvalues --- 0.14738 0.15367 0.15557 0.15923 0.15983 Eigenvalues --- 0.15998 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16025 0.16058 0.16082 0.16722 0.17088 Eigenvalues --- 0.17865 0.19603 0.20244 0.22021 0.22062 Eigenvalues --- 0.22607 0.22981 0.23279 0.23882 0.24063 Eigenvalues --- 0.24194 0.24554 0.24735 0.25030 0.25053 Eigenvalues --- 0.25129 0.25865 0.25916 0.27136 0.27816 Eigenvalues --- 0.28838 0.29271 0.29780 0.30404 0.31715 Eigenvalues --- 0.33146 0.33605 0.33920 0.34791 0.34973 Eigenvalues --- 0.35005 0.35048 0.35223 0.35404 0.35782 Eigenvalues --- 0.35931 0.35944 0.35992 0.36034 0.36077 Eigenvalues --- 0.36172 0.36299 0.36482 0.36508 0.36596 Eigenvalues --- 0.37049 0.41496 0.42250 0.42953 0.43136 Eigenvalues --- 0.43662 0.44700 0.45894 0.46070 0.47120 Eigenvalues --- 0.47217 0.47477 0.48127 0.48283 0.48412 Eigenvalues --- 0.48631 0.49804 0.50350 0.50859 0.52506 Eigenvalues --- 0.53566 0.53747 0.56113 0.57445 0.61481 Eigenvalues --- 0.64806 0.65420 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.68349181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51567710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07475 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 -0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 -0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 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0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.292898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743664 -1.570510 2.601814 2 9 0 -3.556453 -0.945768 1.733655 3 9 0 -6.924679 -0.955645 -1.506384 4 8 0 -0.782369 0.315552 -1.214383 5 7 0 -2.183188 1.986164 0.810107 6 7 0 1.563177 -1.044160 0.236807 7 7 0 -1.974623 2.727569 -0.298774 8 7 0 -3.796974 3.457331 0.804360 9 7 0 8.658710 0.774865 -1.744824 10 6 0 -1.502786 -0.184662 -0.115631 11 6 0 -0.864156 -1.546704 0.272590 12 6 0 -1.375817 0.813205 1.054995 13 6 0 -2.968342 -0.395536 -0.486550 14 6 0 -0.773672 -2.474244 -0.935811 15 6 0 0.491473 -1.365349 0.888582 16 6 0 -3.929329 -0.768459 0.445786 17 6 0 -3.407588 -0.220026 -1.795904 18 6 0 2.655855 -0.935374 1.065361 19 6 0 -5.260858 -0.963155 0.138693 20 6 0 -4.734915 -0.405246 -2.157409 21 6 0 -3.278562 2.424587 1.443644 22 6 0 2.396173 -1.184062 2.385795 23 6 0 -5.638406 -0.773926 -1.178604 24 6 0 3.952385 -0.572937 0.483673 25 6 0 -2.967411 3.596912 -0.254015 26 6 0 5.120575 -0.540709 1.252554 27 6 0 4.028800 -0.250333 -0.875049 28 6 0 6.331260 -0.193722 0.685563 29 6 0 5.234926 0.097331 -1.453372 30 6 0 6.394922 0.127959 -0.674328 31 6 0 7.643813 0.485037 -1.264963 32 1 0 -1.519384 -1.987164 1.024899 33 1 0 -0.332469 1.112521 1.137384 34 1 0 -1.699285 0.378640 1.995721 35 1 0 -0.097711 -2.051118 -1.674397 36 1 0 -1.754211 -2.608770 -1.389390 37 1 0 -0.395089 -3.448616 -0.632421 38 1 0 -1.020620 1.253169 -1.304464 39 1 0 -2.679149 0.062837 -2.540884 40 1 0 -5.972218 -1.247829 0.898226 41 1 0 -5.068751 -0.268220 -3.174898 42 1 0 -3.646972 1.972234 2.349104 43 1 0 3.070676 -1.162174 3.224194 44 1 0 -3.088514 4.355636 -1.008758 45 1 0 5.088998 -0.793985 2.302699 46 1 0 3.126130 -0.275766 -1.466830 47 1 0 7.228925 -0.172564 1.286135 48 1 0 5.285637 0.345998 -2.503513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431141 0.000000 3 F 8.721172 4.673639 0.000000 4 O 4.522098 4.239976 6.279265 0.000000 5 N 4.942328 3.366752 6.041697 2.975198 0.000000 6 N 2.557714 5.334871 8.665463 3.075119 4.852503 7 N 5.854569 4.486241 6.287085 2.842118 1.350110 8 N 7.009096 4.506520 5.881873 4.799369 2.183729 9 N 9.329630 12.816809 15.680992 9.467117 11.204538 10 C 3.788353 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343819 2.384487 3.809190 12 C 3.544989 2.882662 6.362339 2.397899 1.444871 13 C 4.969662 2.361766 4.123880 2.411196 2.823169 14 C 3.953965 4.148031 6.361335 2.803683 4.993016 15 C 1.743805 4.156429 7.804039 2.978349 4.288661 16 C 5.208513 1.352436 3.580241 3.719489 3.281720 17 C 6.196501 3.606473 3.604841 2.741676 3.627358 18 C 2.533882 6.248159 9.919723 4.310851 5.658346 19 C 6.518446 2.334353 2.339794 4.850028 4.315244 20 C 7.350026 4.101380 2.349859 4.126920 4.586535 21 C 5.786231 3.394204 5.781245 4.212377 1.339189 22 C 1.710787 5.992982 10.103441 5.031228 5.788236 23 C 7.460357 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621293 11.064236 5.107906 6.655886 25 C 6.973527 4.993370 6.160695 4.057590 2.083716 26 C 4.694501 8.699790 12.364144 6.454743 7.741176 27 C 4.962213 8.051399 10.994305 4.856205 6.813991 28 C 6.065376 9.971506 13.457528 7.380574 8.789951 29 C 6.276755 9.409226 12.205226 6.025992 7.982446 30 C 6.749416 10.294714 13.389484 7.200025 8.901711 31 C 8.172472 11.682674 14.641544 8.428038 10.155258 32 H 2.789561 2.395097 6.057114 3.295463 4.034118 33 H 3.240567 3.871197 7.397571 2.523565 2.072565 34 H 3.183479 2.296042 6.430380 3.339085 2.055231 35 H 4.384618 4.979911 6.916342 2.506291 5.178960 36 H 4.821522 3.970776 5.429572 3.086545 5.112262 37 H 3.909516 4.675124 7.043739 3.828528 5.900425 38 H 5.132726 4.527244 6.306943 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328356 3.895422 40 H 6.936095 2.573928 2.602826 5.817372 4.982291 41 H 8.297622 5.180735 2.588621 4.749472 5.411930 42 H 5.647352 2.983572 5.846419 4.863022 2.123998 43 H 2.443170 6.796130 11.060205 6.060577 6.583535 44 H 7.927233 5.987043 6.570654 4.656486 3.121263 45 H 4.424295 8.665488 12.604114 6.933534 7.927279 46 H 4.889414 7.439686 10.073855 3.961029 6.204002 47 H 6.763421 10.822314 14.447694 8.406645 9.668225 48 H 7.096963 9.889631 12.319916 6.203505 8.333881 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588300 10.907423 12.993769 0.000000 10 C 3.203604 2.955886 4.401568 10.335906 0.000000 11 C 2.479068 4.452977 5.824480 10.007228 1.553616 12 C 3.571683 2.419928 3.593915 10.417878 1.543447 13 C 4.634503 3.282761 4.147007 11.753358 1.526402 14 C 2.980107 5.376519 6.881289 10.009048 2.538993 15 C 1.294806 4.923761 6.454155 8.844156 2.525774 16 C 5.503390 4.073998 4.243041 12.870095 2.558147 17 C 5.433196 3.603208 4.520614 12.107352 2.540244 18 C 1.375602 6.059648 7.810440 6.845168 4.387779 19 C 6.825221 4.961065 4.703910 14.153541 3.846276 20 C 6.768046 4.570368 4.956946 13.451843 3.829383 21 C 6.077096 2.197288 1.320604 12.465407 3.520355 22 C 2.309027 6.450708 7.899275 7.753630 4.738968 23 C 7.344332 5.143722 5.022605 14.391903 4.310510 24 C 2.447716 6.828982 8.740622 5.378872 5.501710 25 C 6.504359 1.320374 1.351967 12.056249 4.057657 26 C 3.733669 7.964301 9.783041 4.820105 6.772563 27 C 2.818809 6.726149 8.820994 4.821162 5.583858 28 C 4.864077 8.859489 10.766867 3.501709 7.874914 29 C 4.200172 7.760725 9.897584 3.502327 6.875015 30 C 5.054681 8.772018 10.823400 2.586346 7.923615 31 C 6.447317 9.923547 12.000343 1.159432 9.242821 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009283 2.714332 4.196646 9.447879 2.149971 34 H 3.970113 3.295145 3.911263 11.019834 2.194022 35 H 2.724924 5.315166 7.083206 9.201415 2.808495 36 H 4.012179 5.451104 6.766314 10.954644 2.749904 37 H 3.220523 6.383691 7.831300 10.052189 3.485320 38 H 3.785399 2.023707 4.124756 9.701140 1.926958 39 H 5.190215 3.553057 4.895180 11.388052 2.706831 40 H 7.567109 5.763450 5.184499 15.004701 4.704684 41 H 7.498286 5.178849 5.597468 13.841110 4.699171 42 H 6.380131 3.221574 2.148081 13.023968 3.914671 43 H 3.348277 7.279866 8.623227 7.724595 5.746870 44 H 7.235154 2.096529 2.143890 12.302885 4.891474 45 H 4.094132 8.310460 9.963896 5.620194 7.047781 46 H 2.436316 6.033412 8.186800 5.638310 4.822956 47 H 5.827647 9.778957 11.618033 3.482617 8.843521 48 H 4.826863 7.952618 10.154616 3.483842 7.215696 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482838 17 C 3.536635 3.650108 1.392174 3.571942 4.870412 18 C 3.659602 4.394543 5.859304 4.258458 2.213748 19 C 4.437279 4.369052 2.443103 4.855181 5.814930 20 C 4.710690 4.804967 2.431593 4.632980 6.124949 21 C 4.792898 2.523498 3.431469 5.994566 5.374465 22 C 3.902165 4.470796 6.135973 4.769230 2.429484 23 C 5.049417 5.067309 2.784127 5.159037 6.496034 24 C 4.918521 5.535118 6.990656 5.288244 3.573483 25 C 5.581915 3.463481 3.999214 6.491245 6.155765 26 C 6.147305 6.638917 8.275030 6.577967 4.716046 27 C 5.190248 5.836614 7.009423 5.292751 4.106865 28 C 7.333152 7.781350 9.375349 7.636079 5.959617 29 C 6.548328 7.106779 8.274736 6.556227 5.488581 30 C 7.509685 7.990276 9.379767 7.630765 6.286762 31 C 8.881305 9.318993 10.677039 8.928591 7.695301 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088555 3.443722 4.166255 2.623094 34 H 2.715432 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520292 1.086954 2.717771 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995523 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753731 3.735306 39 H 3.714897 3.897702 2.124624 3.555823 4.884035 40 H 5.154905 5.039776 3.415740 5.647359 6.464767 41 H 5.585546 5.718326 3.413964 5.322383 6.973640 42 H 4.943571 2.859407 3.756036 6.230384 5.513557 43 H 4.933836 5.327180 7.129312 5.814309 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010412 45 H 6.334664 6.777437 8.535772 6.905224 4.843906 46 H 4.534672 5.273802 6.173968 4.508187 3.698186 47 H 8.271245 8.664107 10.352602 8.618372 6.853761 48 H 7.007783 7.566784 8.529137 6.864887 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616372 6.742692 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388088 8.080270 2.420736 0.000000 21 C 3.408044 4.183933 6.830061 4.136326 4.805882 22 C 6.629354 7.218007 1.368512 7.983007 8.491153 23 C 2.357884 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712991 1.466531 9.227954 9.081444 25 C 4.524541 4.140072 7.341899 5.119407 4.771189 26 C 9.088647 9.062312 2.503127 10.449560 10.429616 27 C 8.083618 7.493248 2.473753 9.371955 8.858395 28 C 10.279470 10.050051 3.768673 11.630490 11.427487 29 C 9.398934 8.655120 3.749947 10.668682 10.007297 30 C 10.423454 9.872601 4.258852 11.734937 11.240869 31 C 11.765863 11.086590 5.685746 13.061319 12.442748 32 H 2.761964 3.826881 4.305871 3.979017 4.792618 33 H 4.117499 4.453787 3.623415 5.440114 5.704455 34 H 2.948089 4.201562 4.643215 4.234828 5.203654 35 H 4.563079 3.784567 4.041446 5.579341 4.944276 36 H 3.389064 2.933429 5.317399 4.164092 3.785495 37 H 4.564715 4.566468 4.301989 5.517956 5.515594 38 H 3.951068 2.847707 4.891039 4.997440 4.156181 39 H 3.342783 1.079644 6.516417 3.859794 2.142972 40 H 2.146600 3.859021 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079586 42 H 3.348692 4.695146 7.058881 4.013359 5.210056 43 H 7.541527 8.249663 2.209994 8.886754 9.511144 44 H 5.392497 4.653826 8.080503 5.858776 5.166820 45 H 9.207551 9.450924 2.733346 10.575021 10.795970 46 H 7.326688 6.542238 2.658615 8.566900 7.892383 47 H 11.205708 11.074142 4.641507 12.567272 12.451731 48 H 9.739403 8.740323 4.614600 10.950967 10.054632 21 22 23 24 25 21 C 0.000000 22 C 6.790628 0.000000 23 C 4.761883 8.799296 0.000000 24 C 7.886273 2.532457 9.735853 0.000000 25 C 2.086434 7.654694 5.205123 8.112669 0.000000 26 C 8.909265 3.020017 11.032705 1.398887 9.208972 27 C 8.119672 3.764362 9.686133 1.398585 8.008367 28 C 9.988939 4.399599 12.127846 2.417356 10.085484 29 C 9.289150 4.943651 10.911642 2.417915 8.997992 30 C 10.165462 5.203436 12.077611 2.792527 9.993177 31 C 11.419137 6.606940 13.342031 4.219441 11.104227 32 H 4.767977 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778666 6.088961 4.650600 3.879576 34 H 2.642878 4.400793 5.188585 5.927324 4.126346 35 H 6.314423 4.843181 5.707568 4.821365 6.492527 36 H 5.973643 5.788566 4.300936 6.341784 6.424283 37 H 6.864326 4.693503 5.911400 5.330640 7.509959 38 H 3.744679 5.588612 5.044690 5.591322 3.222820 39 H 4.670506 7.182327 3.363508 7.316379 4.219307 40 H 4.586927 8.499818 2.156208 9.956158 5.816188 41 H 5.637989 9.353351 2.136689 9.739554 5.280761 42 H 1.077129 6.817856 4.894070 8.228484 3.142867 43 H 7.506533 1.076265 9.766446 2.938548 8.438325 44 H 3.127194 8.502532 5.730899 8.723099 1.077017 45 H 9.006290 2.722200 11.278168 2.156295 9.524835 46 H 7.535440 4.024992 8.783413 2.139035 7.321188 47 H 10.824846 5.058445 13.115059 3.397051 10.979356 48 H 9.656401 5.881787 11.060937 3.397835 9.151037 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799494 6.116268 8.060037 7.490504 8.366443 33 H 5.699309 4.992787 6.805563 6.224027 7.036295 34 H 6.921560 6.438004 8.156824 7.749752 8.526910 35 H 6.170809 4.572732 7.095843 5.753407 6.921185 36 H 7.649799 6.266577 8.689806 7.495005 8.626087 37 H 6.513954 5.464309 7.587831 6.704086 7.674496 38 H 6.889893 5.285978 7.752667 6.363175 7.526848 39 H 8.694258 6.918790 9.574092 7.988520 9.264288 40 H 11.120954 10.205874 12.350382 11.529941 12.542403 41 H 11.113008 9.383766 12.036152 10.452897 11.739916 42 H 9.186249 8.616985 10.345233 9.841859 10.648104 43 H 2.911299 4.307348 4.244284 5.305652 5.283325 44 H 9.822264 8.478737 10.597147 9.360048 10.388487 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382758 1.079659 3.861655 2.141588 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353806 3.321064 0.000000 34 H 9.896306 2.563570 1.772995 0.000000 35 H 8.156648 3.051466 4.239084 4.683859 0.000000 36 H 9.894947 2.504062 4.717408 4.515154 1.770931 37 H 8.972050 2.479232 4.892862 4.822442 1.768374 38 H 8.698505 4.021748 2.540858 3.480892 3.450641 39 H 10.410080 4.273449 4.487583 4.651951 3.447235 40 H 13.895270 4.515572 6.118433 4.701899 6.463243 41 H 12.877288 5.761169 6.552450 6.205404 5.490125 42 H 11.948015 4.685827 3.632259 2.541240 6.706204 43 H 6.616601 5.156177 4.594606 5.160987 5.901279 44 H 11.411837 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835727 5.863875 6.895657 6.655796 46 H 4.585742 5.542419 4.546557 5.975127 3.686205 47 H 2.666959 8.938340 7.671261 8.973309 8.122395 48 H 2.667271 8.012593 6.738456 8.308628 5.950969 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790585 0.000000 39 H 3.052692 4.603201 2.386701 0.000000 40 H 4.987678 6.187949 5.968681 4.938585 0.000000 41 H 4.433102 6.198566 4.711742 2.494348 4.285583 42 H 6.208419 6.989266 4.556681 5.338020 4.228548 43 H 6.830617 5.666818 6.563637 8.233909 9.337634 44 H 7.101281 8.264533 3.740178 4.576365 6.584159 45 H 7.984640 6.762929 7.384437 9.194485 11.159258 46 H 5.409865 4.812712 4.422617 5.913502 9.450838 47 H 9.684537 8.516980 8.763499 10.624095 13.250541 48 H 7.715658 7.083129 6.483020 7.969905 11.868084 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392200 7.464388 0.000000 44 H 5.476636 4.155445 9.289765 0.000000 45 H 11.552505 9.163585 2.249075 10.215481 0.000000 46 H 8.371000 8.092575 4.774358 7.764117 4.281443 47 H 13.082156 11.136211 4.693232 11.498725 2.449256 48 H 10.394295 10.294854 6.323547 9.404142 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621367 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254428026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856219042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000728 -0.000003346 -0.000001893 2 9 0.000000360 -0.000003480 -0.000001165 3 9 0.000000176 -0.000000186 -0.000000719 4 8 -0.000000090 0.000001248 0.000000551 5 7 -0.000000790 -0.000001808 0.000003140 6 7 0.000000531 0.000000220 -0.000001549 7 7 -0.000000882 -0.000000318 0.000004007 8 7 -0.000001092 -0.000002488 0.000005209 9 7 -0.000000472 0.000005244 0.000000601 10 6 0.000000008 -0.000000263 -0.000000005 11 6 0.000000342 -0.000000710 -0.000002027 12 6 -0.000000233 -0.000001829 0.000001356 13 6 -0.000000053 -0.000000460 0.000000235 14 6 0.000000691 0.000001000 -0.000003226 15 6 0.000000636 -0.000000971 -0.000001694 16 6 -0.000000105 -0.000001955 -0.000000745 17 6 0.000000169 0.000001367 0.000000170 18 6 -0.000000035 -0.000000667 -0.000001362 19 6 0.000000728 -0.000001807 -0.000000845 20 6 -0.000000338 0.000001385 -0.000000256 21 6 -0.000000678 -0.000002992 0.000003680 22 6 0.000000517 -0.000002480 -0.000001596 23 6 0.000000096 -0.000000335 -0.000000061 24 6 0.000000158 0.000000635 -0.000001009 25 6 -0.000001288 -0.000000463 0.000005291 26 6 0.000000313 -0.000000087 -0.000000806 27 6 0.000000068 0.000002563 -0.000000658 28 6 0.000000195 0.000001135 -0.000000661 29 6 -0.000000160 0.000003726 -0.000000033 30 6 -0.000000219 0.000003051 -0.000000221 31 6 -0.000000247 0.000004111 0.000000294 32 1 0.000000678 -0.000001922 -0.000002471 33 1 -0.000000263 -0.000001682 0.000001747 34 1 -0.000000018 -0.000003286 0.000000735 35 1 0.000000529 0.000002268 -0.000002670 36 1 0.000000720 0.000001342 -0.000003304 37 1 0.000001043 0.000000732 -0.000004545 38 1 -0.000000619 0.000001504 0.000001909 39 1 -0.000000142 0.000002662 0.000000296 40 1 0.000000491 -0.000003149 -0.000001255 41 1 -0.000000173 0.000002712 0.000000003 42 1 -0.000000459 -0.000004400 0.000002981 43 1 0.000000552 -0.000003443 -0.000001699 44 1 -0.000001513 0.000000409 0.000006262 45 1 0.000000382 -0.000001542 -0.000001293 46 1 -0.000000027 0.000003044 -0.000000415 47 1 0.000000122 0.000000554 -0.000000586 48 1 -0.000000338 0.000005155 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001894 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 0.000000077 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= -9.09D-12 DEPred=-1.29D-11 R= 7.03D-01 Trust test= 7.03D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00131 0.00245 0.00328 0.00372 0.00628 Eigenvalues --- 0.00773 0.00983 0.01395 0.01465 0.01596 Eigenvalues --- 0.01712 0.01872 0.01949 0.02115 0.02123 Eigenvalues --- 0.02180 0.02186 0.02193 0.02227 0.02233 Eigenvalues --- 0.02238 0.02249 0.02256 0.02282 0.02285 Eigenvalues --- 0.02298 0.02316 0.02322 0.02334 0.02456 Eigenvalues --- 0.02521 0.02546 0.03185 0.03427 0.04025 Eigenvalues --- 0.04945 0.05158 0.05311 0.05536 0.05670 Eigenvalues --- 0.05747 0.05903 0.05965 0.06345 0.06533 Eigenvalues --- 0.07738 0.08133 0.08569 0.09266 0.12436 Eigenvalues --- 0.14760 0.15360 0.15589 0.15941 0.15985 Eigenvalues --- 0.15998 0.16002 0.16002 0.16008 0.16010 Eigenvalues --- 0.16027 0.16056 0.16082 0.16807 0.17083 Eigenvalues --- 0.17847 0.19516 0.20264 0.22030 0.22065 Eigenvalues --- 0.22626 0.23003 0.23276 0.23885 0.24086 Eigenvalues --- 0.24224 0.24575 0.24740 0.25004 0.25056 Eigenvalues --- 0.25139 0.25871 0.25961 0.27148 0.27798 Eigenvalues --- 0.28778 0.29317 0.29770 0.30385 0.31643 Eigenvalues --- 0.33133 0.33611 0.33857 0.34822 0.34974 Eigenvalues --- 0.35015 0.35043 0.35222 0.35409 0.35787 Eigenvalues --- 0.35932 0.35945 0.35976 0.36041 0.36080 Eigenvalues --- 0.36166 0.36340 0.36484 0.36523 0.36598 Eigenvalues --- 0.37184 0.41491 0.42250 0.42966 0.43484 Eigenvalues --- 0.43562 0.44600 0.46048 0.46083 0.47094 Eigenvalues --- 0.47201 0.47452 0.48121 0.48309 0.48402 Eigenvalues --- 0.48679 0.49856 0.50296 0.50860 0.52520 Eigenvalues --- 0.53580 0.53843 0.56123 0.57488 0.61467 Eigenvalues --- 0.64647 0.65409 1.28308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.14396039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40283 0.59717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 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 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.143097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570518 2.601818 2 9 0 -3.556452 -0.945752 1.733660 3 9 0 -6.924680 -0.955648 -1.506378 4 8 0 -0.782368 0.315541 -1.214389 5 7 0 -2.183182 1.986167 0.810095 6 7 0 1.563175 -1.044160 0.236812 7 7 0 -1.974618 2.727565 -0.298791 8 7 0 -3.796963 3.457340 0.804344 9 7 0 8.658700 0.774889 -1.744821 10 6 0 -1.502785 -0.184666 -0.115633 11 6 0 -0.864158 -1.546706 0.272596 12 6 0 -1.375812 0.813208 1.054988 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773675 -2.474253 -0.935801 15 6 0 0.491472 -1.365351 0.888587 16 6 0 -3.929329 -0.768453 0.445790 17 6 0 -3.407588 -0.220039 -1.795905 18 6 0 2.655854 -0.935377 1.065365 19 6 0 -5.260858 -0.963149 0.138699 20 6 0 -4.734916 -0.405259 -2.157408 21 6 0 -3.278552 2.424598 1.443632 22 6 0 2.396174 -1.184071 2.385798 23 6 0 -5.638406 -0.773930 -1.178599 24 6 0 3.952383 -0.572937 0.483676 25 6 0 -2.967403 3.596912 -0.254034 26 6 0 5.120580 -0.540751 1.252547 27 6 0 4.028788 -0.250286 -0.875035 28 6 0 6.331264 -0.193757 0.685555 29 6 0 5.234912 0.097383 -1.453358 30 6 0 6.394916 0.127971 -0.674324 31 6 0 7.643805 0.485055 -1.264960 32 1 0 -1.519387 -1.987161 1.024906 33 1 0 -0.332464 1.112522 1.137374 34 1 0 -1.699281 0.378649 1.995716 35 1 0 -0.097711 -2.051133 -1.674388 36 1 0 -1.754213 -2.608778 -1.389380 37 1 0 -0.395095 -3.448624 -0.632405 38 1 0 -1.020620 1.253156 -1.304477 39 1 0 -2.679148 0.062816 -2.540888 40 1 0 -5.972219 -1.247814 0.898234 41 1 0 -5.068751 -0.268241 -3.174898 42 1 0 -3.646960 1.972250 2.349096 43 1 0 3.070679 -1.162184 3.224196 44 1 0 -3.088506 4.355633 -1.008781 45 1 0 5.089011 -0.794067 2.302682 46 1 0 3.126112 -0.275689 -1.466808 47 1 0 7.228935 -0.172633 1.286119 48 1 0 5.285615 0.346087 -2.503491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431145 0.000000 3 F 8.721172 4.673638 0.000000 4 O 4.522105 4.239976 6.279265 0.000000 5 N 4.942340 3.366749 6.041698 2.975199 0.000000 6 N 2.557714 5.334868 8.665461 3.075116 4.852497 7 N 5.854581 4.486237 6.287085 2.842120 1.350110 8 N 7.009107 4.506517 5.881880 4.799372 2.183729 9 N 9.329629 12.816801 15.680986 9.467107 11.204517 10 C 3.788359 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809190 12 C 3.544999 2.882660 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823170 14 C 3.953960 4.148034 6.361334 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978351 4.288661 16 C 5.208516 1.352435 3.580241 3.719489 3.281719 17 C 6.196504 3.606473 3.604841 2.741676 3.627361 18 C 2.533882 6.248157 9.919722 4.310851 5.658344 19 C 6.518447 2.334353 2.339794 4.850028 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586538 21 C 5.786241 3.394202 5.781251 4.212379 1.339189 22 C 1.710787 5.992983 10.103441 5.031234 5.788243 23 C 7.460358 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621290 11.064234 5.107904 6.655879 25 C 6.973540 4.993367 6.160699 4.057593 2.083716 26 C 4.694501 8.699793 12.364146 6.454751 7.741190 27 C 4.962212 8.051387 10.994298 4.856186 6.813953 28 C 6.065377 9.971507 13.457529 7.380578 8.789959 29 C 6.276754 9.409214 12.205218 6.025973 7.982408 30 C 6.749416 10.294708 13.389480 7.200018 8.901695 31 C 8.172471 11.682667 14.641539 8.428030 10.155239 32 H 2.789560 2.395099 6.057112 3.295463 4.034118 33 H 3.240579 3.871195 7.397571 2.523566 2.072565 34 H 3.183489 2.296039 6.430381 3.339085 2.055231 35 H 4.384614 4.979915 6.916344 2.506292 5.178961 36 H 4.821519 3.970781 5.429572 3.086543 5.112262 37 H 3.909508 4.675127 7.043737 3.828528 5.900425 38 H 5.132736 4.527242 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895426 40 H 6.936097 2.573928 2.602825 5.817371 4.982289 41 H 8.297624 5.180735 2.588621 4.749472 5.411935 42 H 5.647360 2.983570 5.846427 4.863024 2.123997 43 H 2.443171 6.796132 11.060206 6.060583 6.583544 44 H 7.927246 5.987039 6.570657 4.656489 3.121263 45 H 4.424296 8.665497 12.604119 6.933550 7.927315 46 H 4.889412 7.439667 10.073843 3.960995 6.203941 47 H 6.763422 10.822319 14.447698 8.406654 9.668245 48 H 7.096962 9.889614 12.319905 6.203478 8.333825 6 7 8 9 10 6 N 0.000000 7 N 5.198919 0.000000 8 N 7.022583 2.251759 0.000000 9 N 7.588299 10.907401 12.993742 0.000000 10 C 3.203600 2.955886 4.401570 10.335897 0.000000 11 C 2.479067 4.452977 5.824481 10.007227 1.553615 12 C 3.571677 2.419928 3.593915 10.417862 1.543447 13 C 4.634501 3.282761 4.147011 11.753350 1.526402 14 C 2.980109 5.376519 6.881291 10.009053 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073995 4.243042 12.870087 2.558148 17 C 5.433193 3.603210 4.520623 12.107345 2.540244 18 C 1.375602 6.059649 7.810438 6.845168 4.387778 19 C 6.825219 4.961062 4.703913 14.153534 3.846275 20 C 6.768044 4.570371 4.956955 13.451837 3.829383 21 C 6.077089 2.197288 1.320604 12.465383 3.520357 22 C 2.309027 6.450717 7.899281 7.753629 4.738972 23 C 7.344330 5.143722 5.022611 14.391897 4.310510 24 C 2.447715 6.828976 8.740613 5.378871 5.501707 25 C 6.504353 1.320374 1.351967 12.056223 4.057658 26 C 3.733668 7.964319 9.783056 4.820105 6.772568 27 C 2.818810 6.726109 8.820951 4.821162 5.583842 28 C 4.864076 8.859500 10.766875 3.501709 7.874916 29 C 4.200173 7.760683 9.897540 3.502326 6.874999 30 C 5.054680 8.772002 10.823380 2.586346 7.923608 31 C 6.447316 9.923528 12.000320 1.159432 9.242813 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009275 2.714334 4.196646 9.447861 2.149971 34 H 3.970107 3.295145 3.911263 11.019818 2.194021 35 H 2.724926 5.315168 7.083209 9.201418 2.808496 36 H 4.012181 5.451103 6.766317 10.954648 2.749903 37 H 3.220529 6.383691 7.831302 10.052201 3.485320 38 H 3.785397 2.023709 4.124759 9.701128 1.926957 39 H 5.190213 3.553061 4.895189 11.388045 2.706831 40 H 7.567107 5.763447 5.184499 15.004694 4.704684 41 H 7.498284 5.178852 5.597479 13.841104 4.699171 42 H 6.380124 3.221573 2.148081 13.023944 3.914673 43 H 3.348277 7.279877 8.623235 7.724594 5.746875 44 H 7.235150 2.096529 2.143890 12.302859 4.891475 45 H 4.094129 8.310500 9.963936 5.620194 7.047794 46 H 2.436317 6.033344 8.186733 5.638310 4.822929 47 H 5.827645 9.778982 11.618057 3.482617 8.843528 48 H 4.826863 7.952555 10.154550 3.483841 7.215673 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536634 3.650110 1.392174 3.571940 4.870411 18 C 3.659602 4.394541 5.859303 4.258458 2.213747 19 C 4.437279 4.369051 2.443102 4.855183 5.814929 20 C 4.710689 4.804969 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431473 5.994568 5.374464 22 C 3.902165 4.470801 6.135975 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159037 6.496033 24 C 4.918521 5.535112 6.990653 5.288246 3.573483 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147304 6.638927 8.275035 6.577959 4.716045 27 C 5.190248 5.836584 7.009410 5.292766 4.106865 28 C 7.333151 7.781355 9.375351 7.636073 5.959616 29 C 6.548328 7.106749 8.274724 6.556241 5.488581 30 C 7.509684 7.990263 9.379761 7.630769 6.286761 31 C 8.881304 9.318978 10.677032 8.928596 7.695300 32 H 1.090549 2.804209 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714895 3.897703 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647362 6.464766 41 H 5.585544 5.718327 3.413964 5.322380 6.973639 42 H 4.943571 2.859406 3.756039 6.230385 5.513555 43 H 4.933836 5.327187 7.129315 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334662 6.777464 8.535782 6.905207 4.843904 46 H 4.534673 5.273753 6.173947 4.508214 3.698186 47 H 8.271243 8.664121 10.352608 8.618361 6.853760 48 H 7.007784 7.566742 8.529118 6.864909 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742692 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408045 4.183940 6.830058 4.136329 4.805889 22 C 6.629356 7.218009 1.368512 7.983008 8.491155 23 C 2.357884 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712989 1.466531 9.227951 9.081442 25 C 4.524541 4.140078 7.341898 5.119408 4.771196 26 C 9.088650 9.062316 2.503127 10.449562 10.429619 27 C 8.083607 7.493237 2.473752 9.371945 8.858385 28 C 10.279471 10.050053 3.768673 11.630491 11.427489 29 C 9.398922 8.655108 3.749947 10.668672 10.007287 30 C 10.423448 9.872596 4.258852 11.734932 11.240864 31 C 11.765857 11.086584 5.685746 13.061313 12.442743 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453789 3.623412 5.440113 5.704457 34 H 2.948088 4.201563 4.643212 4.234828 5.203655 35 H 4.563082 3.784568 4.041444 5.579344 4.944277 36 H 3.389067 2.933425 5.317399 4.164094 3.785492 37 H 4.564716 4.566465 4.301990 5.517956 5.515591 38 H 3.951066 2.847705 4.891042 4.997438 4.156179 39 H 3.342783 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348695 4.695153 7.058876 4.013363 5.210064 43 H 7.541530 8.249666 2.209994 8.886755 9.511146 44 H 5.392496 4.653832 8.080503 5.858776 5.166827 45 H 9.207560 9.450932 2.733346 10.575028 10.795977 46 H 7.326670 6.542219 2.658615 8.566885 7.892368 47 H 11.205713 11.074147 4.641507 12.567276 12.451736 48 H 9.739386 8.740306 4.614599 10.950953 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790632 0.000000 23 C 4.761889 8.799297 0.000000 24 C 7.886263 2.532456 9.735851 0.000000 25 C 2.086434 7.654703 5.205127 8.112662 0.000000 26 C 8.909278 3.020018 11.032708 1.398887 9.208991 27 C 8.119633 3.764361 9.686124 1.398585 8.008324 28 C 9.988945 4.399600 12.127847 2.417356 10.085495 29 C 9.289109 4.943650 10.911633 2.417915 8.997947 30 C 10.165443 5.203435 12.077606 2.792527 9.993158 31 C 11.419115 6.606939 13.342026 4.219440 11.104205 32 H 4.767977 4.222393 4.826353 5.677432 5.908833 33 H 3.239564 3.778673 6.088962 4.650592 3.879577 34 H 2.642877 4.400797 5.188586 5.927317 4.126345 35 H 6.314425 4.843178 5.707571 4.821366 6.492530 36 H 5.973645 5.788564 4.300936 6.341785 6.424285 37 H 6.864327 4.693499 5.911398 5.330646 7.509961 38 H 3.744681 5.588622 5.044688 5.591321 3.222822 39 H 4.670513 7.182329 3.363508 7.316377 4.219316 40 H 4.586928 8.499819 2.156208 9.956156 5.816186 41 H 5.637998 9.353353 2.136689 9.739552 5.280769 42 H 1.077129 6.817858 4.894077 8.228474 3.142867 43 H 7.506540 1.076265 9.766448 2.938547 8.438335 44 H 3.127194 8.502541 5.730902 8.723092 1.077017 45 H 9.006325 2.722202 11.278174 2.156294 9.524878 46 H 7.535378 4.024990 8.783398 2.139035 7.321118 47 H 10.824865 5.058446 13.115063 3.397051 10.979383 48 H 9.656342 5.881785 11.060923 3.397835 9.150968 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490506 8.366443 33 H 5.699322 4.992750 6.805569 6.223992 7.036280 34 H 6.921568 6.437977 8.156827 7.749726 8.526898 35 H 6.170800 4.572746 7.095836 5.753420 6.921187 36 H 7.649791 6.266589 8.689800 7.495017 8.626089 37 H 6.513943 5.464337 7.587825 6.704112 7.674506 38 H 6.889907 5.285951 7.752676 6.363148 7.526840 39 H 8.694263 6.918779 9.574095 7.988508 9.264284 40 H 11.120956 10.205865 12.350383 11.529932 12.542398 41 H 11.113011 9.383758 12.036154 10.452888 11.739912 42 H 9.186260 8.616948 10.345236 9.841821 10.648085 43 H 2.911301 4.307345 4.244286 5.305650 5.283324 44 H 9.822285 8.478694 10.597160 9.360001 10.388469 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353789 3.321065 0.000000 34 H 9.896292 2.563570 1.772995 0.000000 35 H 8.156651 3.051466 4.239084 4.683858 0.000000 36 H 9.894950 2.504063 4.717408 4.515154 1.770931 37 H 8.972061 2.479231 4.892862 4.822441 1.768374 38 H 8.698495 4.021748 2.540861 3.480893 3.450641 39 H 10.410074 4.273446 4.487585 4.651952 3.447234 40 H 13.895264 4.515572 6.118432 4.701898 6.463246 41 H 12.877283 5.761166 6.552452 6.205405 5.490126 42 H 11.947993 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594615 5.160993 5.901275 44 H 11.411814 6.843175 4.766499 5.174297 7.101728 45 H 4.570689 6.835724 5.863908 6.895680 6.655779 46 H 4.585742 5.542422 4.546497 5.975086 3.686234 47 H 2.666959 8.938338 7.671278 8.973321 8.122383 48 H 2.667270 8.012596 6.738407 8.308592 5.950990 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987682 6.187950 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208422 6.989267 4.556682 5.338027 4.228551 43 H 6.830615 5.666813 6.563648 8.233913 9.337635 44 H 7.101282 8.264535 3.740180 4.576374 6.584157 45 H 7.984625 6.762902 7.384465 9.194494 11.159264 46 H 5.409887 4.812759 4.422567 5.913482 9.450824 47 H 9.684527 8.516965 8.763517 10.624101 13.250545 48 H 7.715676 7.083168 6.482979 7.969887 11.868070 41 42 43 44 45 41 H 0.000000 42 H 6.128279 0.000000 43 H 10.392202 7.464392 0.000000 44 H 5.476645 4.155445 9.289776 0.000000 45 H 11.552512 9.163616 2.249080 10.215526 0.000000 46 H 8.370986 8.092518 4.774355 7.764045 4.281443 47 H 13.082160 11.136227 4.693235 11.498754 2.449256 48 H 10.394282 10.294800 6.323544 9.404069 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9255347087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857138169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000646 -0.000003341 -0.000002015 2 9 0.000000397 -0.000003541 -0.000000894 3 9 0.000000184 -0.000000194 -0.000000685 4 8 -0.000000218 0.000001394 0.000000614 5 7 -0.000000664 -0.000001836 0.000003034 6 7 0.000000379 0.000000192 -0.000001390 7 7 -0.000000882 -0.000000187 0.000004006 8 7 -0.000001090 -0.000002382 0.000005201 9 7 -0.000000423 0.000005193 0.000000594 10 6 0.000000017 -0.000000312 -0.000000004 11 6 0.000000475 -0.000000690 -0.000001940 12 6 -0.000000206 -0.000001916 0.000001350 13 6 0.000000081 -0.000000301 -0.000000204 14 6 0.000000710 0.000001033 -0.000003212 15 6 0.000000524 -0.000001029 -0.000001777 16 6 0.000000231 -0.000001893 -0.000000643 17 6 -0.000000097 0.000001352 0.000000066 18 6 0.000000302 -0.000000619 -0.000001390 19 6 0.000000292 -0.000001912 -0.000000807 20 6 -0.000000051 0.000001410 -0.000000079 21 6 -0.000000763 -0.000003026 0.000003669 22 6 0.000000531 -0.000002462 -0.000001663 23 6 0.000000134 -0.000000227 -0.000000540 24 6 0.000000200 0.000000619 -0.000000906 25 6 -0.000001242 -0.000000645 0.000005242 26 6 0.000000177 -0.000000057 -0.000000958 27 6 -0.000000039 0.000002492 -0.000000463 28 6 0.000000063 0.000001096 -0.000000481 29 6 -0.000000229 0.000003685 -0.000000134 30 6 -0.000000138 0.000003002 -0.000000159 31 6 -0.000000174 0.000004254 0.000000220 32 1 0.000000684 -0.000001912 -0.000002469 33 1 -0.000000304 -0.000001673 0.000001689 34 1 -0.000000023 -0.000003292 0.000000774 35 1 0.000000512 0.000002254 -0.000002659 36 1 0.000000722 0.000001330 -0.000003307 37 1 0.000001044 0.000000735 -0.000004556 38 1 -0.000000543 0.000001457 0.000001924 39 1 -0.000000225 0.000002613 0.000000413 40 1 0.000000439 -0.000003182 -0.000001151 41 1 -0.000000170 0.000002696 0.000000129 42 1 -0.000000502 -0.000004401 0.000003069 43 1 0.000000565 -0.000003423 -0.000001673 44 1 -0.000001518 0.000000380 0.000006314 45 1 0.000000396 -0.000001491 -0.000001323 46 1 -0.000000031 0.000003020 -0.000000456 47 1 0.000000138 0.000000594 -0.000000598 48 1 -0.000000314 0.000005144 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 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 58 DE= 3.32D-11 DEPred=-2.14D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00125 0.00235 0.00325 0.00356 0.00620 Eigenvalues --- 0.00779 0.00983 0.01394 0.01450 0.01597 Eigenvalues --- 0.01707 0.01871 0.01949 0.02114 0.02123 Eigenvalues --- 0.02180 0.02186 0.02198 0.02227 0.02233 Eigenvalues --- 0.02238 0.02248 0.02256 0.02277 0.02285 Eigenvalues --- 0.02298 0.02316 0.02322 0.02333 0.02451 Eigenvalues --- 0.02522 0.02547 0.03211 0.03436 0.04052 Eigenvalues --- 0.04944 0.05165 0.05339 0.05538 0.05670 Eigenvalues --- 0.05749 0.05895 0.05972 0.06328 0.06584 Eigenvalues --- 0.07749 0.08188 0.08595 0.09292 0.12430 Eigenvalues --- 0.14891 0.15372 0.15574 0.15925 0.15984 Eigenvalues --- 0.15999 0.16002 0.16002 0.16007 0.16011 Eigenvalues --- 0.16025 0.16057 0.16083 0.16782 0.17089 Eigenvalues --- 0.17916 0.19609 0.20329 0.22009 0.22061 Eigenvalues --- 0.22624 0.23079 0.23269 0.23906 0.24076 Eigenvalues --- 0.24205 0.24576 0.24737 0.25008 0.25055 Eigenvalues --- 0.25131 0.25883 0.25973 0.27169 0.27900 Eigenvalues --- 0.28804 0.29342 0.29839 0.30408 0.31739 Eigenvalues --- 0.33126 0.33641 0.33947 0.34775 0.34971 Eigenvalues --- 0.35000 0.35043 0.35242 0.35414 0.35782 Eigenvalues --- 0.35932 0.35940 0.35976 0.36042 0.36083 Eigenvalues --- 0.36162 0.36328 0.36487 0.36522 0.36601 Eigenvalues --- 0.37154 0.41458 0.42232 0.42960 0.43490 Eigenvalues --- 0.43563 0.44846 0.46073 0.46116 0.47090 Eigenvalues --- 0.47209 0.47477 0.48121 0.48267 0.48388 Eigenvalues --- 0.48679 0.49865 0.50321 0.50715 0.52592 Eigenvalues --- 0.53543 0.53752 0.56115 0.57490 0.61670 Eigenvalues --- 0.64723 0.65417 1.28290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.16501850D-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: 0.80288 0.19712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 -0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 -0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 -0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 -0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 -0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 -0.00000 0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 -0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 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0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 -0.00000 0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 -0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 -0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 -0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 0.00000 2.08363 A65 2.07491 0.00000 -0.00000 0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 0.00000 2.12306 A68 2.15595 0.00000 -0.00000 0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A71 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 -0.00000 -0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 -0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 -0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 -0.00000 0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A82 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 0.00000 2.09575 A84 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 -0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 -0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 -0.00000 -0.00000 -0.00000 -1.01275 D11 1.06231 -0.00000 -0.00000 -0.00000 -0.00000 1.06231 D12 3.13015 -0.00000 -0.00000 -0.00000 -0.00000 3.13015 D13 1.96866 -0.00000 -0.00000 -0.00000 -0.00001 1.96865 D14 -2.23947 -0.00000 -0.00000 -0.00000 -0.00000 -2.23947 D15 -0.17163 -0.00000 -0.00000 -0.00000 -0.00000 -0.17163 D16 -0.02124 0.00000 -0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 0.00000 0.00000 0.00000 0.00000 3.12625 D18 -3.01556 0.00000 0.00000 0.00000 0.00000 -3.01556 D19 0.13193 -0.00000 0.00000 0.00000 0.00000 0.13193 D20 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D21 3.13062 0.00000 -0.00000 0.00000 0.00000 3.13062 D22 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13845 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 -0.00000 -0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 -0.00000 0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92047 -0.00000 -0.00000 -0.00000 -0.00000 -0.92047 D31 1.23290 -0.00000 -0.00000 -0.00000 -0.00000 1.23290 D32 -3.00053 -0.00000 -0.00000 -0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 -0.00000 -0.00000 -0.00000 -2.98168 D34 -0.82831 -0.00000 -0.00000 -0.00000 -0.00000 -0.82831 D35 1.22144 -0.00000 -0.00000 -0.00000 -0.00000 1.22144 D36 1.17438 -0.00000 -0.00000 -0.00000 -0.00000 1.17438 D37 -2.95543 -0.00000 -0.00000 -0.00000 -0.00000 -2.95544 D38 -0.90568 -0.00000 -0.00000 -0.00000 -0.00000 -0.90569 D39 1.28834 0.00000 -0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 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3.13600 D78 -0.00262 0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 -0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 -0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D82 -3.14074 -0.00000 -0.00000 0.00000 0.00000 -3.14074 D83 3.13578 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 -0.00000 0.00000 -0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13841 -0.00000 -0.00000 -0.00000 -0.00000 -3.13841 D87 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D88 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D89 -3.05888 -0.00000 -0.00001 0.00000 -0.00000 -3.05888 D90 0.08252 -0.00000 -0.00001 0.00000 -0.00000 0.08251 D91 0.08574 -0.00000 -0.00001 0.00000 -0.00000 0.08574 D92 -3.05605 -0.00000 -0.00001 0.00000 -0.00000 -3.05605 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 0.00000 -0.00000 -0.00000 -0.00000 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0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 -0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000013 0.000004 NO Predicted change in Energy=-2.547955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570499 2.601822 2 9 0 -3.556457 -0.945764 1.733655 3 9 0 -6.924673 -0.955657 -1.506393 4 8 0 -0.782367 0.315553 -1.214379 5 7 0 -2.183195 1.986168 0.810104 6 7 0 1.563178 -1.044156 0.236812 7 7 0 -1.974626 2.727572 -0.298777 8 7 0 -3.796983 3.457332 0.804348 9 7 0 8.658708 0.774859 -1.744833 10 6 0 -1.502786 -0.184660 -0.115628 11 6 0 -0.864155 -1.546699 0.272599 12 6 0 -1.375822 0.813211 1.054997 13 6 0 -2.968340 -0.395537 -0.486549 14 6 0 -0.773671 -2.474244 -0.935799 15 6 0 0.491474 -1.365341 0.888590 16 6 0 -3.929329 -0.768459 0.445785 17 6 0 -3.407584 -0.220032 -1.795905 18 6 0 2.655857 -0.935370 1.065365 19 6 0 -5.260857 -0.963159 0.138689 20 6 0 -4.734910 -0.405255 -2.157413 21 6 0 -3.278572 2.424590 1.443635 22 6 0 2.396177 -1.184055 2.385799 23 6 0 -5.638402 -0.773935 -1.178609 24 6 0 3.952387 -0.572936 0.483674 25 6 0 -2.967416 3.596913 -0.254024 26 6 0 5.120584 -0.540745 1.252545 27 6 0 4.028793 -0.250298 -0.875041 28 6 0 6.331269 -0.193759 0.685551 29 6 0 5.234918 0.097364 -1.453366 30 6 0 6.394923 0.127956 -0.674331 31 6 0 7.643813 0.485032 -1.264970 32 1 0 -1.519383 -1.987157 1.024909 33 1 0 -0.332474 1.112529 1.137389 34 1 0 -1.699293 0.378648 1.995722 35 1 0 -0.097709 -2.051120 -1.674386 36 1 0 -1.754209 -2.608772 -1.389377 37 1 0 -0.395087 -3.448614 -0.632405 38 1 0 -1.020622 1.253168 -1.304465 39 1 0 -2.679143 0.062831 -2.540884 40 1 0 -5.972219 -1.247832 0.898220 41 1 0 -5.068743 -0.268233 -3.174904 42 1 0 -3.646984 1.972236 2.349094 43 1 0 3.070682 -1.162164 3.224197 44 1 0 -3.088517 4.355636 -1.008768 45 1 0 5.089014 -0.794051 2.302683 46 1 0 3.126118 -0.275704 -1.466814 47 1 0 7.228940 -0.172631 1.286115 48 1 0 5.285623 0.346058 -2.503501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522098 4.239977 6.279265 0.000000 5 N 4.942333 3.366752 6.041698 2.975199 0.000000 6 N 2.557715 5.334873 8.665461 3.075117 4.852508 7 N 5.854572 4.486242 6.287088 2.842120 1.350110 8 N 7.009102 4.506520 5.881874 4.799370 2.183729 9 N 9.329629 12.816812 15.680986 9.467114 11.204545 10 C 3.788356 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544993 2.882662 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823169 14 C 3.953964 4.148028 6.361330 2.803685 4.993016 15 C 1.743805 4.156432 7.804039 2.978348 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196503 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248164 9.919723 4.310850 5.658353 19 C 6.518451 2.334353 2.339794 4.850028 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586536 21 C 5.786237 3.394203 5.781245 4.212377 1.339189 22 C 1.710787 5.992990 10.103444 5.031228 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621298 11.064234 5.107905 6.655895 25 C 6.973532 4.993371 6.160699 4.057591 2.083716 26 C 4.694501 8.699801 12.364146 6.454750 7.741203 27 C 4.962213 8.051396 10.994297 4.856192 6.813977 28 C 6.065376 9.971517 13.457530 7.380579 8.789976 29 C 6.276755 9.409224 12.205217 6.025981 7.982436 30 C 6.749416 10.294718 13.389480 7.200023 8.901719 31 C 8.172471 11.682678 14.641539 8.428036 10.155265 32 H 2.789562 2.395097 6.057115 3.295463 4.034117 33 H 3.240568 3.871196 7.397571 2.523567 2.072565 34 H 3.183487 2.296040 6.430379 3.339085 2.055231 35 H 4.384617 4.979909 6.916336 2.506293 5.178961 36 H 4.821521 3.970771 5.429566 3.086547 5.112262 37 H 3.909514 4.675122 7.043734 3.828529 5.900425 38 H 5.132728 4.527244 6.306941 0.971598 2.521957 39 H 6.389900 4.478686 4.486872 2.328356 3.895422 40 H 6.936101 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647360 2.983569 5.846416 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060577 6.583544 44 H 7.927237 5.987044 6.570659 4.656488 3.121263 45 H 4.424295 8.665504 12.604120 6.933546 7.927322 46 H 4.889413 7.439676 10.073842 3.961005 6.203968 47 H 6.763422 10.822329 14.447698 8.406654 9.668261 48 H 7.096962 9.889624 12.319903 6.203488 8.333857 6 7 8 9 10 6 N 0.000000 7 N 5.198927 0.000000 8 N 7.022593 2.251759 0.000000 9 N 7.588300 10.907427 12.993777 0.000000 10 C 3.203604 2.955888 4.401568 10.335906 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553616 12 C 3.571688 2.419928 3.593915 10.417884 1.543447 13 C 4.634502 3.282764 4.147007 11.753355 1.526402 14 C 2.980105 5.376521 6.881288 10.009045 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525774 16 C 5.503391 4.074000 4.243041 12.870095 2.558148 17 C 5.433193 3.603211 4.520615 12.107346 2.540244 18 C 1.375602 6.059653 7.810448 6.845168 4.387781 19 C 6.825221 4.961067 4.703911 14.153539 3.846275 20 C 6.768044 4.570372 4.956946 13.451836 3.829383 21 C 6.077101 2.197288 1.320604 12.465416 3.520355 22 C 2.309027 6.450713 7.899285 7.753629 4.738971 23 C 7.344330 5.143725 5.022606 14.391898 4.310510 24 C 2.447715 6.828988 8.740631 5.378871 5.501712 25 C 6.504361 1.320374 1.351967 12.056254 4.057658 26 C 3.733668 7.964327 9.783072 4.820105 6.772572 27 C 2.818810 6.726131 8.820978 4.821162 5.583851 28 C 4.864076 8.859513 10.766897 3.501709 7.874921 29 C 4.200173 7.760709 9.897571 3.502326 6.875008 30 C 5.054680 8.772023 10.823409 2.586346 7.923615 31 C 6.447316 9.923552 12.000352 1.159432 9.242821 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009289 2.714333 4.196646 9.447888 2.149971 34 H 3.970119 3.295145 3.911263 11.019843 2.194021 35 H 2.724923 5.315169 7.083206 9.201411 2.808495 36 H 4.012178 5.451106 6.766312 10.954641 2.749904 37 H 3.220522 6.383692 7.831300 10.052185 3.485320 38 H 3.785400 2.023710 4.124756 9.701141 1.926958 39 H 5.190212 3.553060 4.895180 11.388044 2.706831 40 H 7.567109 5.763453 5.184499 15.004700 4.704684 41 H 7.498282 5.178853 5.597469 13.841100 4.699171 42 H 6.380136 3.221573 2.148080 13.023979 3.914670 43 H 3.348277 7.279871 8.623238 7.724595 5.746873 44 H 7.235157 2.096529 2.143890 12.302889 4.891475 45 H 4.094129 8.310501 9.963945 5.620194 7.047795 46 H 2.436317 6.033371 8.186761 5.638310 4.822939 47 H 5.827645 9.778992 11.618077 3.482617 8.843532 48 H 4.826863 7.952586 10.154586 3.483842 7.215684 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482839 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394551 5.859305 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814930 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792898 2.523497 3.431468 5.994565 5.374468 22 C 3.902165 4.470803 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784126 5.159033 6.496034 24 C 4.918521 5.535126 6.990656 5.288241 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147304 6.638939 8.275037 6.577956 4.716045 27 C 5.190248 5.836605 7.009415 5.292758 4.106865 28 C 7.333151 7.781370 9.375354 7.636069 5.959616 29 C 6.548328 7.106772 8.274729 6.556232 5.488581 30 C 7.509684 7.990283 9.379765 7.630762 6.286761 31 C 8.881304 9.319000 10.677038 8.928588 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715432 1.085561 2.893357 4.193994 3.011096 35 H 2.152355 4.157824 3.520289 1.086954 2.717771 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714896 3.897702 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647355 6.464768 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756033 6.230380 5.513559 43 H 4.933836 5.327187 7.129316 5.814307 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334662 6.777471 8.535783 6.905207 4.843904 46 H 4.534673 5.273777 6.173953 4.508204 3.698186 47 H 8.271243 8.664134 10.352611 8.618358 6.853760 48 H 7.007783 7.566768 8.529124 6.864898 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183932 6.830070 4.136325 4.805881 22 C 6.629360 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884232 7.712988 1.466531 9.227955 9.081442 25 C 4.524543 4.140075 7.341905 5.119410 4.771193 26 C 9.088655 9.062315 2.503127 10.449566 10.429618 27 C 8.083612 7.493238 2.473752 9.371948 8.858385 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398929 8.655109 3.749947 10.668676 10.007286 30 C 10.423454 9.872596 4.258852 11.734936 11.240863 31 C 11.765863 11.086585 5.685746 13.061317 12.442742 32 H 2.761965 3.826882 4.305870 3.979018 4.792620 33 H 4.117499 4.453788 3.623424 5.440114 5.704457 34 H 2.948088 4.201561 4.643225 4.234827 5.203653 35 H 4.563076 3.784564 4.041443 5.579337 4.944271 36 H 3.389059 2.933427 5.317397 4.164085 3.785491 37 H 4.564712 4.566466 4.301985 5.517952 5.515591 38 H 3.951067 2.847704 4.891041 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695143 7.058891 4.013356 5.210053 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392499 4.653829 8.080508 5.858780 5.166825 45 H 9.207564 9.450931 2.733346 10.575032 10.795976 46 H 7.326675 6.542221 2.658615 8.566888 7.892367 47 H 11.205719 11.074147 4.641507 12.567281 12.451734 48 H 9.739393 8.740308 4.614599 10.950956 10.054617 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761882 8.799299 0.000000 24 C 7.886283 2.532456 9.735852 0.000000 25 C 2.086434 7.654701 5.205126 8.112676 0.000000 26 C 8.909296 3.020018 11.032709 1.398887 9.209001 27 C 8.119659 3.764361 9.686125 1.398585 8.008348 28 C 9.988968 4.399599 12.127849 2.417356 10.085511 29 C 9.289139 4.943650 10.911634 2.417915 8.997975 30 C 10.165471 5.203435 12.077607 2.792527 9.993183 31 C 11.419147 6.606939 13.342027 4.219440 11.104233 32 H 4.767975 4.222394 4.826357 5.677431 5.908833 33 H 3.239565 3.778672 6.088962 4.650610 3.879576 34 H 2.642877 4.400804 5.188584 5.927334 4.126345 35 H 6.314422 4.843179 5.707563 4.821362 6.492529 36 H 5.973640 5.788565 4.300931 6.341781 6.424284 37 H 6.864325 4.693500 5.911396 5.330636 7.509960 38 H 3.744679 5.588616 5.044688 5.591325 3.222821 39 H 4.670505 7.182326 3.363508 7.316375 4.219309 40 H 4.586926 8.499824 2.156208 9.956160 5.816190 41 H 5.637988 9.353352 2.136689 9.739549 5.280765 42 H 1.077129 6.817868 4.894067 8.228496 3.142867 43 H 7.506545 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502538 5.730904 8.723104 1.077017 45 H 9.006337 2.722201 11.278176 2.156294 9.524882 46 H 7.535406 4.024990 8.783399 2.139035 7.321146 47 H 10.824886 5.058446 13.115064 3.397051 10.979397 48 H 9.656376 5.881785 11.060924 3.397835 9.151003 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699335 4.992777 6.805587 6.224021 7.036305 34 H 6.921584 6.437999 8.156845 7.749749 8.526920 35 H 6.170798 4.572738 7.095833 5.753412 6.921181 36 H 7.649789 6.266582 8.689797 7.495010 8.626083 37 H 6.513936 5.464322 7.587816 6.704095 7.674493 38 H 6.889908 5.285963 7.752681 6.363162 7.526850 39 H 8.694259 6.918778 9.574092 7.988507 9.264282 40 H 11.120962 10.205869 12.350389 11.529936 12.542404 41 H 11.113008 9.383755 12.036151 10.452884 11.739909 42 H 9.186281 8.616975 10.345262 9.841852 10.648116 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822293 8.478716 10.597174 9.360028 10.388492 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353816 3.321062 0.000000 34 H 9.896315 2.563567 1.772995 0.000000 35 H 8.156644 3.051466 4.239088 4.683860 0.000000 36 H 9.894944 2.504062 4.717410 4.515151 1.770931 37 H 8.972046 2.479232 4.892864 4.822441 1.768374 38 H 8.698506 4.021748 2.540861 3.480893 3.450642 39 H 10.410073 4.273450 4.487584 4.651950 3.447232 40 H 13.895270 4.515573 6.118433 4.701898 6.463238 41 H 12.877279 5.761171 6.552451 6.205403 5.490120 42 H 11.948026 4.685824 3.632259 2.541239 6.706202 43 H 6.616601 5.156178 4.594613 5.160999 5.901276 44 H 11.411841 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863914 6.895691 6.655779 46 H 4.585742 5.542421 4.546528 5.975108 3.686224 47 H 2.666960 8.938338 7.671293 8.973338 8.122381 48 H 2.667270 8.012595 6.738440 8.308617 5.950979 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052692 4.603200 2.386698 0.000000 40 H 4.987671 6.187945 5.968680 4.938585 0.000000 41 H 4.433099 6.198563 4.711739 2.494348 4.285583 42 H 6.208414 6.989263 4.556680 5.338018 4.228544 43 H 6.830616 5.666814 6.563640 8.233909 9.337642 44 H 7.101283 8.264535 3.740179 4.576368 6.584163 45 H 7.984624 6.762899 7.384461 9.194490 11.159270 46 H 5.409879 4.812741 4.422585 5.913483 9.450828 47 H 9.684524 8.516958 8.763519 10.624098 13.250551 48 H 7.715667 7.083149 6.482997 7.969887 11.868074 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392201 7.464403 0.000000 44 H 5.476642 4.155445 9.289771 0.000000 45 H 11.552509 9.163633 2.249080 10.215528 0.000000 46 H 8.370984 8.092546 4.774355 7.764072 4.281443 47 H 13.082157 11.136252 4.693234 11.498766 2.449256 48 H 10.394278 10.294834 6.323545 9.404104 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251527501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853318566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000669 -0.000003318 -0.000002050 2 9 0.000000386 -0.000003518 -0.000000943 3 9 0.000000175 -0.000000192 -0.000000691 4 8 -0.000000193 0.000001393 0.000000634 5 7 -0.000000616 -0.000001817 0.000003048 6 7 0.000000389 0.000000210 -0.000001378 7 7 -0.000000956 -0.000000314 0.000003943 8 7 -0.000001088 -0.000002377 0.000005142 9 7 -0.000000483 0.000005198 0.000000623 10 6 0.000000011 -0.000000361 -0.000000015 11 6 0.000000419 -0.000000601 -0.000001963 12 6 -0.000000240 -0.000001885 0.000001343 13 6 0.000000021 -0.000000329 -0.000000098 14 6 0.000000716 0.000001013 -0.000003203 15 6 0.000000499 -0.000001104 -0.000001784 16 6 0.000000180 -0.000001914 -0.000000664 17 6 -0.000000031 0.000001347 0.000000094 18 6 0.000000267 -0.000000597 -0.000001332 19 6 0.000000378 -0.000001880 -0.000000831 20 6 -0.000000113 0.000001402 -0.000000125 21 6 -0.000000700 -0.000003008 0.000003683 22 6 0.000000553 -0.000002522 -0.000001663 23 6 0.000000114 -0.000000240 -0.000000433 24 6 0.000000191 0.000000628 -0.000000940 25 6 -0.000001230 -0.000000569 0.000005321 26 6 0.000000208 -0.000000073 -0.000000966 27 6 -0.000000015 0.000002511 -0.000000468 28 6 0.000000077 0.000001095 -0.000000494 29 6 -0.000000259 0.000003689 -0.000000123 30 6 -0.000000221 0.000002987 -0.000000107 31 6 -0.000000024 0.000004275 0.000000156 32 1 0.000000685 -0.000001900 -0.000002466 33 1 -0.000000313 -0.000001660 0.000001683 34 1 -0.000000002 -0.000003301 0.000000766 35 1 0.000000524 0.000002264 -0.000002664 36 1 0.000000717 0.000001330 -0.000003311 37 1 0.000001051 0.000000730 -0.000004555 38 1 -0.000000526 0.000001465 0.000001930 39 1 -0.000000223 0.000002596 0.000000387 40 1 0.000000442 -0.000003168 -0.000001172 41 1 -0.000000166 0.000002695 0.000000104 42 1 -0.000000504 -0.000004407 0.000003093 43 1 0.000000565 -0.000003416 -0.000001685 44 1 -0.000001521 0.000000369 0.000006313 45 1 0.000000395 -0.000001511 -0.000001309 46 1 -0.000000041 0.000003032 -0.000000453 47 1 0.000000140 0.000000586 -0.000000612 48 1 -0.000000305 0.000005168 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006313 RMS 0.000001891 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 0.000000031 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= -4.87D-11 DEPred=-2.55D-12 R= 1.91D+01 Trust test= 1.91D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00127 0.00247 0.00319 0.00382 0.00622 Eigenvalues --- 0.00775 0.00982 0.01396 0.01447 0.01597 Eigenvalues --- 0.01708 0.01872 0.01951 0.02114 0.02123 Eigenvalues --- 0.02180 0.02187 0.02197 0.02227 0.02234 Eigenvalues --- 0.02238 0.02248 0.02256 0.02278 0.02285 Eigenvalues --- 0.02298 0.02316 0.02322 0.02333 0.02451 Eigenvalues --- 0.02522 0.02548 0.03216 0.03420 0.04034 Eigenvalues --- 0.04945 0.05162 0.05325 0.05538 0.05670 Eigenvalues --- 0.05748 0.05896 0.05976 0.06319 0.06547 Eigenvalues --- 0.07739 0.08153 0.08576 0.09273 0.12405 Eigenvalues --- 0.14817 0.15374 0.15557 0.15936 0.15983 Eigenvalues --- 0.15999 0.16002 0.16002 0.16007 0.16010 Eigenvalues --- 0.16026 0.16057 0.16084 0.16782 0.17077 Eigenvalues --- 0.17902 0.19599 0.20282 0.22017 0.22068 Eigenvalues --- 0.22632 0.23022 0.23265 0.23901 0.24081 Eigenvalues --- 0.24222 0.24577 0.24736 0.25006 0.25056 Eigenvalues --- 0.25142 0.25878 0.25944 0.27177 0.27863 Eigenvalues --- 0.28784 0.29353 0.29819 0.30417 0.31664 Eigenvalues --- 0.33119 0.33642 0.33948 0.34790 0.34972 Eigenvalues --- 0.35001 0.35049 0.35251 0.35411 0.35792 Eigenvalues --- 0.35933 0.35941 0.35976 0.36043 0.36084 Eigenvalues --- 0.36168 0.36323 0.36489 0.36525 0.36601 Eigenvalues --- 0.37172 0.41459 0.42217 0.42962 0.43496 Eigenvalues --- 0.43598 0.44805 0.46045 0.46134 0.47046 Eigenvalues --- 0.47206 0.47465 0.48120 0.48309 0.48394 Eigenvalues --- 0.48667 0.49834 0.50320 0.50810 0.52560 Eigenvalues --- 0.53562 0.53772 0.56146 0.57471 0.61572 Eigenvalues --- 0.64681 0.65414 1.28312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.01309428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26991418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 -0.00000 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2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -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 0.000294 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.332644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743664 -1.570541 2.601821 2 9 0 -3.556449 -0.945728 1.733669 3 9 0 -6.924685 -0.955644 -1.506359 4 8 0 -0.782366 0.315519 -1.214400 5 7 0 -2.183164 1.986171 0.810074 6 7 0 1.563169 -1.044165 0.236817 7 7 0 -1.974598 2.727559 -0.298817 8 7 0 -3.796938 3.457350 0.804315 9 7 0 8.658681 0.774940 -1.744811 10 6 0 -1.502782 -0.184674 -0.115638 11 6 0 -0.864162 -1.546715 0.272601 12 6 0 -1.375800 0.813209 1.054974 13 6 0 -2.968341 -0.395543 -0.486548 14 6 0 -0.773683 -2.474271 -0.935789 15 6 0 0.491468 -1.365362 0.888592 16 6 0 -3.929328 -0.768441 0.445798 17 6 0 -3.407590 -0.220057 -1.795905 18 6 0 2.655849 -0.935388 1.065369 19 6 0 -5.260859 -0.963133 0.138712 20 6 0 -4.734919 -0.405274 -2.157402 21 6 0 -3.278531 2.424610 1.443610 22 6 0 2.396173 -1.184092 2.385801 23 6 0 -5.638410 -0.773928 -1.178586 24 6 0 3.952376 -0.572938 0.483682 25 6 0 -2.967378 3.596911 -0.254065 26 6 0 5.120584 -0.540803 1.252539 27 6 0 4.028768 -0.250224 -0.875016 28 6 0 6.331265 -0.193797 0.685548 29 6 0 5.234888 0.097459 -1.453337 30 6 0 6.394903 0.127996 -0.674316 31 6 0 7.643789 0.485094 -1.264951 32 1 0 -1.519394 -1.987162 1.024914 33 1 0 -0.332449 1.112517 1.137353 34 1 0 -1.699266 0.378660 1.995708 35 1 0 -0.097715 -2.051160 -1.674378 36 1 0 -1.754221 -2.608794 -1.389369 37 1 0 -0.395109 -3.448642 -0.632386 38 1 0 -1.020613 1.253135 -1.304495 39 1 0 -2.679150 0.062786 -2.540892 40 1 0 -5.972219 -1.247786 0.898253 41 1 0 -5.068757 -0.268267 -3.174893 42 1 0 -3.646940 1.972270 2.349077 43 1 0 3.070678 -1.162206 3.224198 44 1 0 -3.088480 4.355626 -1.008818 45 1 0 5.089025 -0.794173 2.302662 46 1 0 3.126083 -0.275588 -1.466778 47 1 0 7.228944 -0.172713 1.286101 48 1 0 5.285581 0.346213 -2.503458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721171 4.673638 0.000000 4 O 4.522116 4.239975 6.279265 0.000000 5 N 4.942355 3.366744 6.041702 2.975199 0.000000 6 N 2.557715 5.334861 8.665458 3.075111 4.852481 7 N 5.854598 4.486233 6.287090 2.842120 1.350110 8 N 7.009122 4.506509 5.881882 4.799371 2.183729 9 N 9.329629 12.816782 15.680978 9.467089 11.204468 10 C 3.788368 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343816 2.384487 3.809189 12 C 3.545014 2.882657 6.362342 2.397899 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823171 14 C 3.953954 4.148040 6.361337 2.803681 4.993016 15 C 1.743805 4.156426 7.804036 2.978354 4.288658 16 C 5.208518 1.352435 3.580241 3.719489 3.281718 17 C 6.196508 3.606473 3.604842 2.741676 3.627366 18 C 2.533882 6.248150 9.919719 4.310851 5.658332 19 C 6.518447 2.334353 2.339793 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586543 21 C 5.786255 3.394194 5.781252 4.212378 1.339189 22 C 1.710787 5.992979 10.103439 5.031241 5.788247 23 C 7.460358 3.584035 1.339761 4.976880 4.848881 24 C 3.972098 7.621279 11.064230 5.107898 6.655856 25 C 6.973556 4.993361 6.160703 4.057593 2.083716 26 C 4.694502 8.699790 12.364146 6.454757 7.741195 27 C 4.962211 8.051364 10.994286 4.856156 6.813889 28 C 6.065377 9.971501 13.457528 7.380579 8.789952 29 C 6.276753 9.409190 12.205206 6.025943 7.982340 30 C 6.749415 10.294692 13.389473 7.200003 8.901655 31 C 8.172471 11.682649 14.641531 8.428013 10.155194 32 H 2.789560 2.395101 6.057106 3.295463 4.034119 33 H 3.240600 3.871194 7.397573 2.523564 2.072565 34 H 3.183499 2.296039 6.430384 3.339085 2.055231 35 H 4.384608 4.979920 6.916350 2.506291 5.178961 36 H 4.821514 3.970791 5.429575 3.086538 5.112264 37 H 3.909497 4.675132 7.043737 3.828527 5.900425 38 H 5.132751 4.527240 6.306942 0.971598 2.521957 39 H 6.389908 4.478686 4.486872 2.328357 3.895432 40 H 6.936094 2.573928 2.602825 5.817371 4.982288 41 H 8.297626 5.180735 2.588621 4.749472 5.411941 42 H 5.647371 2.983560 5.846425 4.863022 2.123997 43 H 2.443171 6.796128 11.060204 6.060592 6.583549 44 H 7.927263 5.987034 6.570662 4.656489 3.121263 45 H 4.424297 8.665503 12.604124 6.933569 7.927349 46 H 4.889409 7.439636 10.073826 3.960944 6.203846 47 H 6.763423 10.822318 14.447699 8.406662 9.668255 48 H 7.096960 9.889583 12.319888 6.203434 8.333733 6 7 8 9 10 6 N 0.000000 7 N 5.198904 0.000000 8 N 7.022567 2.251759 0.000000 9 N 7.588299 10.907348 12.993684 0.000000 10 C 3.203593 2.955887 4.401568 10.335879 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571660 2.419928 3.593915 10.417824 1.543447 13 C 4.634496 3.282764 4.147010 11.753335 1.526401 14 C 2.980115 5.376520 6.881291 10.009064 2.538993 15 C 1.294806 4.923762 6.454152 8.844155 2.525774 16 C 5.503383 4.073995 4.243038 12.870072 2.558147 17 C 5.433190 3.603217 4.520626 12.107333 2.540244 18 C 1.375602 6.059639 7.810426 6.845168 4.387775 19 C 6.825215 4.961064 4.703910 14.153521 3.846275 20 C 6.768042 4.570378 4.956959 13.451827 3.829383 21 C 6.077073 2.197288 1.320604 12.465331 3.520356 22 C 2.309027 6.450723 7.899285 7.753629 4.738975 23 C 7.344327 5.143727 5.022612 14.391887 4.310510 24 C 2.447715 6.828954 8.740589 5.378871 5.501699 25 C 6.504338 1.320374 1.351967 12.056164 4.057658 26 C 3.733666 7.964327 9.783064 4.820105 6.772571 27 C 2.818810 6.726039 8.820880 4.821162 5.583815 28 C 4.864074 8.859495 10.766869 3.501709 7.874914 29 C 4.200172 7.760608 9.897462 3.502327 6.874972 30 C 5.054679 8.771960 10.823335 2.586346 7.923592 31 C 6.447315 9.923479 12.000267 1.159432 9.242796 32 H 3.318514 4.918137 5.905809 10.903843 2.133095 33 H 3.009254 2.714332 4.196646 9.447816 2.149970 34 H 3.970090 3.295145 3.911263 11.019782 2.194022 35 H 2.724929 5.315168 7.083209 9.201427 2.808497 36 H 4.012184 5.451104 6.766317 10.954657 2.749903 37 H 3.220540 6.383692 7.831301 10.052226 3.485320 38 H 3.785388 2.023710 4.124758 9.701097 1.926958 39 H 5.190211 3.553070 4.895194 11.388034 2.706832 40 H 7.567102 5.763447 5.184494 15.004681 4.704684 41 H 7.498282 5.178861 5.597485 13.841097 4.699171 42 H 6.380107 3.221573 2.148081 13.023894 3.914670 43 H 3.348277 7.279885 8.623241 7.724594 5.746879 44 H 7.235136 2.096529 2.143890 12.302796 4.891476 45 H 4.094126 8.310539 9.963977 5.620195 7.047807 46 H 2.436318 6.033239 8.186630 5.638311 4.822887 47 H 5.827643 9.778995 11.618070 3.482617 8.843532 48 H 4.826864 7.952450 10.154442 3.483842 7.215636 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874116 3.847315 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844052 4.482836 17 C 3.536631 3.650112 1.392175 3.571939 4.870410 18 C 3.659602 4.394530 5.859300 4.258460 2.213747 19 C 4.437278 4.369052 2.443102 4.855187 5.814927 20 C 4.710686 4.804971 2.431594 4.632978 6.124947 21 C 4.792897 2.523497 3.431471 5.994568 5.374461 22 C 3.902165 4.470804 6.135976 4.769225 2.429484 23 C 5.049414 5.067311 2.784127 5.159039 6.496031 24 C 4.918520 5.535091 6.990646 5.288251 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155765 26 C 6.147302 6.638929 8.275036 6.577952 4.716044 27 C 5.190248 5.836531 7.009390 5.292788 4.106864 28 C 7.333149 7.781348 9.375349 7.636070 5.959615 29 C 6.548327 7.106695 8.274702 6.556262 5.488581 30 C 7.509683 7.990231 9.379749 7.630778 6.286760 31 C 8.881303 9.318943 10.677019 8.928607 7.695300 32 H 1.090549 2.804211 2.630059 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166252 2.623091 34 H 2.715431 1.085561 2.893361 4.193995 3.011085 35 H 2.152355 4.157820 3.520298 1.086954 2.717769 36 H 2.163876 4.222336 2.680979 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753728 3.735311 39 H 3.714892 3.897706 2.124624 3.555815 4.884034 40 H 5.154905 5.039775 3.415740 5.647367 6.464764 41 H 5.585541 5.718330 3.413964 5.322378 6.973638 42 H 4.943568 2.859406 3.756036 6.230384 5.513549 43 H 4.933836 5.327191 7.129317 5.814303 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334659 6.777489 8.535792 6.905189 4.843901 46 H 4.534673 5.273676 6.173916 4.508251 3.698185 47 H 8.271241 8.664126 10.352611 8.618352 6.853759 48 H 7.007783 7.566672 8.529089 6.864940 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616366 6.742691 0.000000 19 C 1.380283 2.780200 7.970805 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408041 4.183943 6.830046 4.136326 4.805892 22 C 6.629354 7.218011 1.368512 7.983005 8.491156 23 C 2.357883 2.380003 8.593959 1.383336 1.382129 24 C 7.884219 7.712985 1.466531 9.227944 9.081439 25 C 4.524539 4.140084 7.341889 5.119407 4.771203 26 C 9.088650 9.062319 2.503127 10.449561 10.429622 27 C 8.083587 7.493220 2.473752 9.371928 8.858372 28 C 10.279467 10.050054 3.768673 11.630487 11.427489 29 C 9.398902 8.655090 3.749946 10.668654 10.007273 30 C 10.423435 9.872586 4.258851 11.734921 11.240857 31 C 11.765842 11.086574 5.685746 13.061301 12.442735 32 H 2.761962 3.826873 4.305871 3.979013 4.792609 33 H 4.117498 4.453790 3.623399 5.440114 5.704459 34 H 2.948091 4.201566 4.643197 4.234830 5.203659 35 H 4.563088 3.784571 4.041445 5.579351 4.944281 36 H 3.389075 2.933422 5.317401 4.164102 3.785490 37 H 4.564719 4.566462 4.301996 5.517959 5.515589 38 H 3.951066 2.847707 4.891039 4.997438 4.156182 39 H 3.342783 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635340 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348688 4.695153 7.058862 4.013358 5.210064 43 H 7.541528 8.249668 2.209993 8.886752 9.511147 44 H 5.392494 4.653838 8.080495 5.858776 5.166834 45 H 9.207567 9.450943 2.733346 10.575033 10.795985 46 H 7.326642 6.542193 2.658613 8.566862 7.892347 47 H 11.205714 11.074152 4.641507 12.567277 12.451740 48 H 9.739359 8.740281 4.614599 10.950930 10.054597 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761889 8.799296 0.000000 24 C 7.886240 2.532456 9.735846 0.000000 25 C 2.086434 7.654708 5.205130 8.112639 0.000000 26 C 8.909283 3.020019 11.032709 1.398886 9.208999 27 C 8.119567 3.764359 9.686110 1.398585 8.008251 28 C 9.988938 4.399601 12.127846 2.417355 10.085490 29 C 9.289039 4.943648 10.911618 2.417915 8.997866 30 C 10.165401 5.203435 12.077598 2.792527 9.993113 31 C 11.419068 6.606939 13.342016 4.219440 11.104151 32 H 4.767976 4.222393 4.826348 5.677432 5.908833 33 H 3.239565 3.778678 6.088963 4.650566 3.879576 34 H 2.642878 4.400794 5.188589 5.927295 4.126346 35 H 6.314425 4.843174 5.707576 4.821369 6.492531 36 H 5.973646 5.788563 4.300940 6.341788 6.424285 37 H 6.864326 4.693495 5.911398 5.330658 7.509961 38 H 3.744680 5.588630 5.044689 5.591309 3.222822 39 H 4.670517 7.182334 3.363508 7.316374 4.219324 40 H 4.586924 8.499814 2.156208 9.956148 5.816184 41 H 5.638002 9.353354 2.136689 9.739550 5.280779 42 H 1.077129 6.817858 4.894075 8.228450 3.142867 43 H 7.506544 1.076265 9.766447 2.938547 8.438343 44 H 3.127194 8.502548 5.730907 8.723070 1.077017 45 H 9.006361 2.722205 11.278180 2.156294 9.524920 46 H 7.535284 4.024986 8.783378 2.139035 7.321010 47 H 10.824876 5.058449 13.115065 3.397051 10.979398 48 H 9.656247 5.881783 11.060903 3.397835 9.150855 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116272 8.060035 7.490508 8.366444 33 H 5.699325 4.992684 6.805561 6.223926 7.036241 34 H 6.921565 6.437928 8.156816 7.749676 8.526866 35 H 6.170791 4.572768 7.095831 5.753440 6.921194 36 H 7.649785 6.266607 8.689797 7.495035 8.626096 37 H 6.513934 5.464378 7.587824 6.704153 7.674527 38 H 6.889915 5.285904 7.752676 6.363099 7.526815 39 H 8.694268 6.918763 9.574097 7.988491 9.264275 40 H 11.120954 10.205849 12.350378 11.529914 12.542387 41 H 11.113015 9.383747 12.036156 10.452876 11.739907 42 H 9.186262 8.616887 10.345228 9.841755 10.648045 43 H 2.911304 4.307342 4.244288 5.305648 5.283323 44 H 9.822295 8.478618 10.597156 9.359916 10.388421 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763169 0.000000 33 H 8.353747 3.321068 0.000000 34 H 9.896257 2.563573 1.772995 0.000000 35 H 8.156659 3.051466 4.239078 4.683857 0.000000 36 H 9.894959 2.504064 4.717406 4.515158 1.770931 37 H 8.972084 2.479231 4.892860 4.822442 1.768374 38 H 8.698466 4.021748 2.540859 3.480893 3.450640 39 H 10.410064 4.273441 4.487586 4.651956 3.447234 40 H 13.895251 4.515569 6.118432 4.701900 6.463253 41 H 12.877277 5.761159 6.552453 6.205409 5.490129 42 H 11.947948 4.685825 3.632259 2.541239 6.706204 43 H 6.616600 5.156178 4.594623 5.160991 5.901271 44 H 11.411758 6.843175 4.766499 5.174297 7.101729 45 H 4.570690 6.835720 5.863940 6.895698 6.655759 46 H 4.585743 5.542425 4.546402 5.975018 3.686276 47 H 2.666960 8.938337 7.671284 8.973321 8.122372 48 H 2.667270 8.012599 6.738322 8.308528 5.951021 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931905 4.790584 0.000000 39 H 3.052677 4.603191 2.386704 0.000000 40 H 4.987691 6.187954 5.968678 4.938585 0.000000 41 H 4.433093 6.198558 4.711743 2.494348 4.285583 42 H 6.208423 6.989264 4.556681 5.338029 4.228543 43 H 6.830613 5.666808 6.563657 8.233918 9.337630 44 H 7.101282 8.264536 3.740180 4.576383 6.584156 45 H 7.984607 6.762872 7.384492 9.194506 11.159268 46 H 5.409918 4.812825 4.422490 5.913455 9.450801 47 H 9.684518 8.516953 8.763528 10.624108 13.250544 48 H 7.715703 7.083226 6.482909 7.969861 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128280 0.000000 43 H 10.392204 7.464393 0.000000 44 H 5.476656 4.155445 9.289786 0.000000 45 H 11.552520 9.163648 2.249089 10.215572 0.000000 46 H 8.370969 8.092432 4.774350 7.763933 4.281442 47 H 13.082165 11.136235 4.693239 11.498771 2.449257 48 H 10.394264 10.294712 6.323541 9.403948 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621371 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9263256967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8865048002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2263 2026. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000605 -0.000003365 -0.000002081 2 9 0.000000363 -0.000003542 -0.000000933 3 9 0.000000185 -0.000000191 -0.000000685 4 8 -0.000000268 0.000001412 0.000000556 5 7 -0.000000717 -0.000001905 0.000003005 6 7 0.000000308 0.000000179 -0.000001363 7 7 -0.000000839 -0.000000143 0.000004055 8 7 -0.000001083 -0.000002337 0.000005251 9 7 -0.000000380 0.000005177 0.000000564 10 6 0.000000054 -0.000000368 0.000000032 11 6 0.000000475 -0.000000639 -0.000001791 12 6 -0.000000171 -0.000001878 0.000001407 13 6 0.000000074 -0.000000268 -0.000000274 14 6 0.000000730 0.000001002 -0.000003228 15 6 0.000000540 -0.000000986 -0.000001818 16 6 0.000000197 -0.000001903 -0.000000556 17 6 -0.000000055 0.000001374 0.000000107 18 6 0.000000262 -0.000000659 -0.000001389 19 6 0.000000346 -0.000001907 -0.000000777 20 6 -0.000000068 0.000001407 -0.000000089 21 6 -0.000000666 -0.000003102 0.000003651 22 6 0.000000518 -0.000002460 -0.000001573 23 6 0.000000133 -0.000000228 -0.000000563 24 6 0.000000241 0.000000617 -0.000000910 25 6 -0.000001324 -0.000000675 0.000005192 26 6 0.000000289 -0.000000024 -0.000000941 27 6 0.000000007 0.000002529 -0.000000630 28 6 0.000000072 0.000001111 -0.000000528 29 6 -0.000000136 0.000003669 -0.000000055 30 6 -0.000000116 0.000003003 -0.000000235 31 6 -0.000000398 0.000004233 0.000000342 32 1 0.000000741 -0.000001919 -0.000002505 33 1 -0.000000321 -0.000001670 0.000001721 34 1 -0.000000052 -0.000003320 0.000000706 35 1 0.000000511 0.000002246 -0.000002674 36 1 0.000000727 0.000001333 -0.000003303 37 1 0.000001035 0.000000744 -0.000004566 38 1 -0.000000557 0.000001457 0.000001919 39 1 -0.000000215 0.000002625 0.000000412 40 1 0.000000438 -0.000003188 -0.000001150 41 1 -0.000000181 0.000002700 0.000000120 42 1 -0.000000519 -0.000004371 0.000003060 43 1 0.000000585 -0.000003407 -0.000001658 44 1 -0.000001504 0.000000384 0.000006306 45 1 0.000000392 -0.000001483 -0.000001312 46 1 -0.000000041 0.000003011 -0.000000443 47 1 0.000000108 0.000000594 -0.000000602 48 1 -0.000000327 0.000005131 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006306 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000039 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= 4.23D-11 DEPred=-1.33D-11 R=-3.17D+00 Trust test=-3.17D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00153 0.00231 0.00319 0.00349 0.00624 Eigenvalues --- 0.00786 0.00982 0.01402 0.01450 0.01597 Eigenvalues --- 0.01708 0.01872 0.01950 0.02115 0.02123 Eigenvalues --- 0.02180 0.02186 0.02194 0.02227 0.02234 Eigenvalues --- 0.02237 0.02249 0.02256 0.02278 0.02286 Eigenvalues --- 0.02298 0.02316 0.02322 0.02333 0.02457 Eigenvalues --- 0.02523 0.02548 0.03205 0.03408 0.04042 Eigenvalues --- 0.04944 0.05172 0.05331 0.05529 0.05670 Eigenvalues --- 0.05749 0.05874 0.05979 0.06329 0.06582 Eigenvalues --- 0.07733 0.08134 0.08616 0.09290 0.12447 Eigenvalues --- 0.14863 0.15367 0.15584 0.15928 0.15984 Eigenvalues --- 0.15999 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16027 0.16058 0.16085 0.16766 0.17097 Eigenvalues --- 0.17934 0.19633 0.20377 0.22025 0.22070 Eigenvalues --- 0.22620 0.23042 0.23275 0.23901 0.24088 Eigenvalues --- 0.24206 0.24562 0.24739 0.25007 0.25056 Eigenvalues --- 0.25135 0.25886 0.25952 0.27182 0.27850 Eigenvalues --- 0.28812 0.29326 0.29819 0.30464 0.31727 Eigenvalues --- 0.33143 0.33642 0.33966 0.34762 0.34973 Eigenvalues --- 0.35008 0.35053 0.35243 0.35403 0.35786 Eigenvalues --- 0.35930 0.35939 0.35977 0.36044 0.36083 Eigenvalues --- 0.36170 0.36332 0.36489 0.36525 0.36603 Eigenvalues --- 0.37165 0.41391 0.42211 0.42963 0.43372 Eigenvalues --- 0.43590 0.44843 0.46083 0.46184 0.47099 Eigenvalues --- 0.47215 0.47469 0.48120 0.48339 0.48396 Eigenvalues --- 0.48659 0.49943 0.50302 0.50720 0.52572 Eigenvalues --- 0.53562 0.53785 0.56159 0.57445 0.61577 Eigenvalues --- 0.64685 0.65433 1.28274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.31936559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52841807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.076763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570486 2.601824 2 9 0 -3.556458 -0.945775 1.733652 3 9 0 -6.924669 -0.955661 -1.506403 4 8 0 -0.782367 0.315562 -1.214372 5 7 0 -2.183203 1.986168 0.810112 6 7 0 1.563180 -1.044153 0.236813 7 7 0 -1.974630 2.727577 -0.298764 8 7 0 -3.797000 3.457323 0.804349 9 7 0 8.658715 0.774835 -1.744842 10 6 0 -1.502787 -0.184656 -0.115623 11 6 0 -0.864153 -1.546695 0.272601 12 6 0 -1.375828 0.813212 1.055005 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474236 -0.935799 15 6 0 0.491476 -1.365335 0.888591 16 6 0 -3.929329 -0.768465 0.445782 17 6 0 -3.407581 -0.220023 -1.795905 18 6 0 2.655859 -0.935365 1.065365 19 6 0 -5.260856 -0.963167 0.138682 20 6 0 -4.734906 -0.405248 -2.157416 21 6 0 -3.278588 2.424581 1.443636 22 6 0 2.396178 -1.184043 2.385801 23 6 0 -5.638399 -0.773937 -1.178615 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967425 3.596912 -0.254016 26 6 0 5.120586 -0.540735 1.252545 27 6 0 4.028798 -0.250312 -0.875045 28 6 0 6.331271 -0.193756 0.685549 29 6 0 5.234924 0.097344 -1.453373 30 6 0 6.394927 0.127945 -0.674337 31 6 0 7.643818 0.485015 -1.264978 32 1 0 -1.519380 -1.987156 1.024910 33 1 0 -0.332482 1.112532 1.137399 34 1 0 -1.699300 0.378646 1.995728 35 1 0 -0.097708 -2.051109 -1.674387 36 1 0 -1.754206 -2.608767 -1.389376 37 1 0 -0.395079 -3.448606 -0.632408 38 1 0 -1.020621 1.253178 -1.304453 39 1 0 -2.679140 0.062845 -2.540881 40 1 0 -5.972218 -1.247846 0.898211 41 1 0 -5.068738 -0.268222 -3.174906 42 1 0 -3.647005 1.972223 2.349091 43 1 0 3.070682 -1.162149 3.224199 44 1 0 -3.088525 4.355638 -1.008758 45 1 0 5.089014 -0.794029 2.302686 46 1 0 3.126123 -0.275725 -1.466820 47 1 0 7.228941 -0.172620 1.286114 48 1 0 5.285630 0.346027 -2.503510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522092 4.239976 6.279265 0.000000 5 N 4.942327 3.366755 6.041696 2.975197 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852515 7 N 5.854563 4.486247 6.287092 2.842120 1.350111 8 N 7.009097 4.506521 5.881863 4.799365 2.183729 9 N 9.329630 12.816820 15.680986 9.467120 11.204566 10 C 3.788352 2.866476 5.650267 1.405870 2.456099 11 C 2.830360 3.121584 6.343818 2.384487 3.809190 12 C 3.544987 2.882663 6.362339 2.397899 1.444871 13 C 4.969664 2.361766 4.123880 2.411195 2.823168 14 C 3.953967 4.148023 6.361328 2.803686 4.993016 15 C 1.743805 4.156433 7.804040 2.978346 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281721 17 C 6.196503 3.606473 3.604841 2.741675 3.627355 18 C 2.533882 6.248168 9.919724 4.310849 5.658359 19 C 6.518452 2.334353 2.339794 4.850027 4.315245 20 C 7.350029 4.101380 2.349858 4.126919 4.586533 21 C 5.786234 3.394204 5.781234 4.212373 1.339189 22 C 1.710787 5.992992 10.103445 5.031223 5.788244 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621303 11.064235 5.107906 6.655905 25 C 6.973524 4.993374 6.160696 4.057588 2.083716 26 C 4.694501 8.699806 12.364147 6.454749 7.741209 27 C 4.962213 8.051403 10.994297 4.856199 6.813997 28 C 6.065377 9.971522 13.457530 7.380579 8.789986 29 C 6.276755 9.409231 12.205217 6.025988 7.982457 30 C 6.749416 10.294725 13.389480 7.200027 8.901735 31 C 8.172472 11.682685 14.641538 8.428041 10.155284 32 H 2.789563 2.395095 6.057118 3.295464 4.034117 33 H 3.240559 3.871198 7.397570 2.523566 2.072565 34 H 3.183483 2.296042 6.430379 3.339085 2.055231 35 H 4.384621 4.979905 6.916330 2.506293 5.178960 36 H 4.821524 3.970764 5.429563 3.086552 5.112261 37 H 3.909520 4.675118 7.043734 3.828529 5.900425 38 H 5.132719 4.527245 6.306944 0.971598 2.521955 39 H 6.389898 4.478686 4.486872 2.328355 3.895417 40 H 6.936103 2.573928 2.602826 5.817371 4.982293 41 H 8.297625 5.180735 2.588621 4.749471 5.411927 42 H 5.647359 2.983567 5.846402 4.863017 2.123997 43 H 2.443170 6.796142 11.060211 6.060572 6.583542 44 H 7.927229 5.987048 6.570658 4.656485 3.121264 45 H 4.424296 8.665508 12.604121 6.933542 7.927321 46 H 4.889413 7.439683 10.073843 3.961016 6.203993 47 H 6.763422 10.822334 14.447698 8.406653 9.668268 48 H 7.096962 9.889632 12.319903 6.203498 8.333884 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022600 2.251759 0.000000 9 N 7.588300 10.907445 12.993804 0.000000 10 C 3.203608 2.955889 4.401564 10.335913 0.000000 11 C 2.479067 4.452979 5.824478 10.007227 1.553616 12 C 3.571696 2.419928 3.593915 10.417901 1.543447 13 C 4.634504 3.282766 4.147000 11.753360 1.526401 14 C 2.980102 5.376522 6.881283 10.009038 2.538993 15 C 1.294806 4.923761 6.454158 8.844156 2.525774 16 C 5.503393 4.074004 4.243037 12.870100 2.558147 17 C 5.433194 3.603211 4.520602 12.107347 2.540244 18 C 1.375602 6.059655 7.810456 6.845168 4.387782 19 C 6.825222 4.961072 4.703905 14.153542 3.846275 20 C 6.768044 4.570373 4.956932 13.451836 3.829383 21 C 6.077109 2.197288 1.320604 12.465442 3.520351 22 C 2.309027 6.450707 7.899286 7.753630 4.738969 23 C 7.344331 5.143729 5.022595 14.391899 4.310509 24 C 2.447715 6.828994 8.740644 5.378872 5.501715 25 C 6.504366 1.320374 1.351967 12.056277 4.057656 26 C 3.733668 7.964328 9.783081 4.820105 6.772573 27 C 2.818809 6.726148 8.821000 4.821162 5.583858 28 C 4.864076 8.859517 10.766910 3.501709 7.874924 29 C 4.200172 7.760729 9.897596 3.502327 6.875016 30 C 5.054680 8.772036 10.823430 2.586346 7.923621 31 C 6.447316 9.923567 12.000376 1.159432 9.242827 32 H 3.318512 4.918137 5.905806 10.903840 2.133096 33 H 3.009299 2.714330 4.196648 9.447908 2.149971 34 H 3.970128 3.295145 3.911263 11.019860 2.194021 35 H 2.724921 5.315169 7.083200 9.201406 2.808495 36 H 4.012176 5.451110 6.766306 10.954635 2.749905 37 H 3.220515 6.383693 7.831296 10.052171 3.485320 38 H 3.785401 2.023708 4.124752 9.701149 1.926958 39 H 5.190212 3.553057 4.895166 11.388044 2.706831 40 H 7.567111 5.763458 5.184496 15.004705 4.704683 41 H 7.498282 5.178852 5.597453 13.841099 4.699171 42 H 6.380146 3.221573 2.148080 13.024007 3.914666 43 H 3.348277 7.279863 8.623239 7.724596 5.746871 44 H 7.235161 2.096529 2.143890 12.302910 4.891474 45 H 4.094130 8.310495 9.963948 5.620194 7.047794 46 H 2.436316 6.033395 8.186787 5.638310 4.822949 47 H 5.827646 9.778993 11.618087 3.482617 8.843534 48 H 4.826862 7.952613 10.154617 3.483842 7.215693 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389899 3.844038 4.482840 17 C 3.536636 3.650107 1.392175 3.571941 4.870411 18 C 3.659602 4.394556 5.859306 4.258454 2.213747 19 C 4.437278 4.369052 2.443102 4.855173 5.814931 20 C 4.710691 4.804966 2.431594 4.632977 6.124949 21 C 4.792896 2.523498 3.431461 5.994560 5.374469 22 C 3.902165 4.470803 6.135975 4.769229 2.429484 23 C 5.049416 5.067308 2.784126 5.159031 6.496034 24 C 4.918520 5.535136 6.990658 5.288238 3.573483 25 C 5.581915 3.463481 3.999213 6.491244 6.155765 26 C 6.147304 6.638945 8.275038 6.577955 4.716045 27 C 5.190248 5.836622 7.009419 5.292750 4.106864 28 C 7.333151 7.781379 9.375356 7.636066 5.959617 29 C 6.548327 7.106790 8.274733 6.556224 5.488581 30 C 7.509684 7.990297 9.379769 7.630757 6.286761 31 C 8.881304 9.319015 10.677041 8.928582 7.695300 32 H 1.090549 2.804206 2.630066 2.153536 2.109214 33 H 2.846408 1.088556 3.443722 4.166258 2.623097 34 H 2.715433 1.085561 2.893357 4.193994 3.011100 35 H 2.152355 4.157825 3.520286 1.086954 2.717772 36 H 2.163876 4.222335 2.680973 1.088709 3.431960 37 H 2.157855 4.687465 3.995521 1.088472 2.727533 38 H 3.217277 2.426270 2.679708 3.753733 3.735304 39 H 3.714899 3.897700 2.124624 3.555825 4.884033 40 H 5.154903 5.039776 3.415740 5.647350 6.464769 41 H 5.585547 5.718324 3.413964 5.322381 6.973640 42 H 4.943567 2.859407 3.756024 6.230375 5.513563 43 H 4.933836 5.327186 7.129315 5.814308 3.485492 44 H 6.436400 4.443110 4.781296 7.211870 7.010412 45 H 6.334663 6.777471 8.535782 6.905209 4.843904 46 H 4.534672 5.273798 6.173959 4.508192 3.698185 47 H 8.271243 8.664140 10.352611 8.618357 6.853760 48 H 7.007782 7.566790 8.529130 6.864887 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183921 6.830079 4.136318 4.805869 22 C 6.629361 7.218007 1.368512 7.983013 8.491154 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712988 1.466531 9.227957 9.081441 25 C 4.524543 4.140067 7.341908 5.119410 4.771185 26 C 9.088658 9.062314 2.503128 10.449568 10.429617 27 C 8.083617 7.493239 2.473752 9.371952 8.858385 28 C 10.279480 10.050052 3.768673 11.630497 11.427487 29 C 9.398934 8.655111 3.749947 10.668679 10.007286 30 C 10.423458 9.872596 4.258852 11.734939 11.240863 31 C 11.765868 11.086586 5.685746 13.061321 12.442742 32 H 2.761966 3.826886 4.305870 3.979020 4.792623 33 H 4.117499 4.453786 3.623431 5.440114 5.704455 34 H 2.948089 4.201560 4.643233 4.234827 5.203653 35 H 4.563071 3.784561 4.041443 5.579331 4.944267 36 H 3.389053 2.933430 5.317396 4.164079 3.785493 37 H 4.564710 4.566469 4.301981 5.517950 5.515593 38 H 3.951070 2.847706 4.891039 4.997441 4.156181 39 H 3.342784 1.079644 6.516413 3.859795 2.142973 40 H 2.146600 3.859021 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348680 4.695131 7.058902 4.013345 5.210038 43 H 7.541535 8.249663 2.209994 8.886762 9.511145 44 H 5.392501 4.653823 8.080510 5.858782 5.166819 45 H 9.207566 9.450929 2.733347 10.575033 10.795975 46 H 7.326681 6.542224 2.658615 8.566892 7.892369 47 H 11.205722 11.074145 4.641507 12.567283 12.451733 48 H 9.739399 8.740311 4.614599 10.950960 10.054617 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761872 8.799300 0.000000 24 C 7.886297 2.532457 9.735853 0.000000 25 C 2.086434 7.654698 5.205123 8.112685 0.000000 26 C 8.909306 3.020018 11.032709 1.398887 9.209005 27 C 8.119682 3.764361 9.686126 1.398585 8.008368 28 C 9.988983 4.399600 12.127849 2.417356 10.085519 29 C 9.289164 4.943650 10.911635 2.417915 8.997998 30 C 10.165492 5.203436 12.077608 2.792527 9.993200 31 C 11.419170 6.606940 13.342028 4.219441 11.104253 32 H 4.767973 4.222394 4.826359 5.677430 5.908832 33 H 3.239567 3.778670 6.088961 4.650622 3.879576 34 H 2.642878 4.400806 5.188584 5.927345 4.126346 35 H 6.314417 4.843181 5.707558 4.821360 6.492524 36 H 5.973633 5.788566 4.300928 6.341778 6.424282 37 H 6.864321 4.693501 5.911396 5.330628 7.509958 38 H 3.744675 5.588608 5.044691 5.591325 3.222817 39 H 4.670493 7.182324 3.363508 7.316374 4.219299 40 H 4.586922 8.499827 2.156208 9.956163 5.816192 41 H 5.637975 9.353351 2.136689 9.739548 5.280755 42 H 1.077129 6.817875 4.894053 8.228512 3.142866 43 H 7.506548 1.076265 9.766452 2.938548 8.438328 44 H 3.127194 8.502533 5.730902 8.723111 1.077017 45 H 9.006341 2.722202 11.278176 2.156295 9.524878 46 H 7.535432 4.024990 8.783401 2.139035 7.321171 47 H 10.824899 5.058447 13.115064 3.397051 10.979401 48 H 9.656406 5.881786 11.060925 3.397835 9.151032 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116268 8.060035 7.490503 8.366441 33 H 5.699342 4.992799 6.805597 6.224043 7.036322 34 H 6.921591 6.438015 8.156855 7.749767 8.526934 35 H 6.170799 4.572731 7.095832 5.753404 6.921177 36 H 7.649788 6.266576 8.689795 7.495003 8.626079 37 H 6.513933 5.464306 7.587809 6.704079 7.674481 38 H 6.889905 5.285973 7.752680 6.363173 7.526855 39 H 8.694257 6.918779 9.574090 7.988508 9.264281 40 H 11.120965 10.205873 12.350392 11.529940 12.542407 41 H 11.113006 9.383754 12.036149 10.452883 11.739907 42 H 9.186295 8.616999 10.345280 9.841877 10.648139 43 H 2.911302 4.307346 4.244286 5.305651 5.283325 44 H 9.822294 8.478735 10.597180 9.360051 10.388507 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353834 3.321061 0.000000 34 H 9.896331 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683861 0.000000 36 H 9.894939 2.504061 4.717411 4.515151 1.770931 37 H 8.972033 2.479232 4.892864 4.822442 1.768374 38 H 8.698513 4.021748 2.540858 3.480892 3.450643 39 H 10.410072 4.273454 4.487582 4.651950 3.447231 40 H 13.895274 4.515573 6.118433 4.701898 6.463231 41 H 12.877277 5.761175 6.552449 6.205402 5.490117 42 H 11.948052 4.685821 3.632262 2.541241 6.706197 43 H 6.616602 5.156178 4.594609 5.161000 5.901279 44 H 11.411860 6.843176 4.766498 5.174297 7.101722 45 H 4.570689 6.835725 5.863914 6.895694 6.655783 46 H 4.585742 5.542419 4.546555 5.975128 3.686212 47 H 2.666960 8.938338 7.671300 8.973346 8.122381 48 H 2.667271 8.012593 6.738466 8.308637 5.950969 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931919 4.790587 0.000000 39 H 3.052700 4.603204 2.386699 0.000000 40 H 4.987664 6.187942 5.968682 4.938586 0.000000 41 H 4.433102 6.198567 4.711742 2.494349 4.285583 42 H 6.208405 6.989259 4.556676 5.338006 4.228535 43 H 6.830617 5.666816 6.563631 8.233906 9.337645 44 H 7.101283 8.264533 3.740176 4.576359 6.584166 45 H 7.984626 6.762901 7.384453 9.194487 11.159272 46 H 5.409870 4.812721 4.422600 5.913486 9.450831 47 H 9.684523 8.516953 8.763516 10.624095 13.250554 48 H 7.715658 7.083128 6.483013 7.969889 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128251 0.000000 43 H 10.392200 7.464410 0.000000 44 H 5.476634 4.155444 9.289765 0.000000 45 H 11.552507 9.163642 2.249080 10.215522 0.000000 46 H 8.370984 8.092571 4.774356 7.764096 4.281443 47 H 13.082154 11.136268 4.693235 11.498768 2.449256 48 H 10.394277 10.294863 6.323546 9.404134 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250991616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852782593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000627 -0.000003276 -0.000002133 2 9 0.000000353 -0.000003503 -0.000000986 3 9 0.000000165 -0.000000204 -0.000000661 4 8 -0.000000104 0.000001313 0.000000676 5 7 -0.000000508 -0.000001785 0.000003010 6 7 0.000000359 0.000000187 -0.000001391 7 7 -0.000001170 -0.000000481 0.000003951 8 7 -0.000001126 -0.000002352 0.000004864 9 7 -0.000000460 0.000005278 0.000000594 10 6 0.000000117 -0.000000334 -0.000000144 11 6 0.000000455 -0.000000508 -0.000001914 12 6 -0.000000232 -0.000001714 0.000001347 13 6 -0.000000063 -0.000000357 -0.000000172 14 6 0.000000698 0.000000950 -0.000003225 15 6 0.000000458 -0.000001147 -0.000001731 16 6 0.000000220 -0.000001963 -0.000000546 17 6 -0.000000053 0.000001312 0.000000108 18 6 0.000000269 -0.000000528 -0.000001317 19 6 0.000000420 -0.000001873 -0.000000772 20 6 -0.000000110 0.000001395 -0.000000089 21 6 -0.000000579 -0.000003065 0.000003822 22 6 0.000000624 -0.000002572 -0.000001677 23 6 0.000000108 -0.000000197 -0.000000632 24 6 0.000000230 0.000000632 -0.000000904 25 6 -0.000001187 -0.000000310 0.000005468 26 6 0.000000215 -0.000000088 -0.000000983 27 6 -0.000000007 0.000002526 -0.000000500 28 6 0.000000077 0.000001105 -0.000000537 29 6 -0.000000246 0.000003703 -0.000000112 30 6 -0.000000183 0.000003035 -0.000000096 31 6 -0.000000122 0.000004118 0.000000235 32 1 0.000000659 -0.000001904 -0.000002477 33 1 -0.000000325 -0.000001662 0.000001751 34 1 -0.000000012 -0.000003348 0.000000769 35 1 0.000000534 0.000002279 -0.000002675 36 1 0.000000719 0.000001339 -0.000003315 37 1 0.000001044 0.000000743 -0.000004558 38 1 -0.000000572 0.000001418 0.000001941 39 1 -0.000000254 0.000002593 0.000000426 40 1 0.000000407 -0.000003178 -0.000001156 41 1 -0.000000157 0.000002694 0.000000126 42 1 -0.000000529 -0.000004470 0.000003121 43 1 0.000000592 -0.000003414 -0.000001687 44 1 -0.000001508 0.000000342 0.000006318 45 1 0.000000379 -0.000001519 -0.000001302 46 1 -0.000000036 0.000003037 -0.000000454 47 1 0.000000125 0.000000583 -0.000000618 48 1 -0.000000312 0.000005171 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000001892 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 0.000000050 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= -3.41D-11 DEPred=-2.08D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00131 0.00247 0.00325 0.00392 0.00631 Eigenvalues --- 0.00774 0.00984 0.01393 0.01453 0.01596 Eigenvalues --- 0.01703 0.01874 0.01951 0.02115 0.02124 Eigenvalues --- 0.02180 0.02186 0.02195 0.02227 0.02234 Eigenvalues --- 0.02239 0.02249 0.02257 0.02279 0.02286 Eigenvalues --- 0.02298 0.02316 0.02322 0.02334 0.02460 Eigenvalues --- 0.02523 0.02549 0.03195 0.03451 0.04033 Eigenvalues --- 0.04946 0.05172 0.05332 0.05534 0.05670 Eigenvalues --- 0.05749 0.05881 0.05975 0.06331 0.06527 Eigenvalues --- 0.07743 0.08125 0.08590 0.09270 0.12479 Eigenvalues --- 0.14754 0.15376 0.15599 0.15945 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16027 0.16058 0.16086 0.16802 0.17095 Eigenvalues --- 0.17888 0.19569 0.20415 0.22044 0.22079 Eigenvalues --- 0.22642 0.23007 0.23283 0.23902 0.24062 Eigenvalues --- 0.24250 0.24570 0.24735 0.25012 0.25062 Eigenvalues --- 0.25142 0.25883 0.26005 0.27193 0.27783 Eigenvalues --- 0.28834 0.29386 0.29837 0.30478 0.31654 Eigenvalues --- 0.33152 0.33641 0.33969 0.34850 0.34976 Eigenvalues --- 0.35024 0.35074 0.35249 0.35429 0.35792 Eigenvalues --- 0.35931 0.35942 0.35987 0.36043 0.36084 Eigenvalues --- 0.36175 0.36329 0.36493 0.36524 0.36609 Eigenvalues --- 0.37252 0.41361 0.42219 0.42966 0.43321 Eigenvalues --- 0.43604 0.44761 0.46034 0.46147 0.47116 Eigenvalues --- 0.47219 0.47469 0.48121 0.48366 0.48411 Eigenvalues --- 0.48668 0.49900 0.50337 0.50964 0.52527 Eigenvalues --- 0.53570 0.53800 0.56207 0.57508 0.61511 Eigenvalues --- 0.64741 0.65428 1.28268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.91084465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49056 0.50944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 -0.00000 0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 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-0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.843548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570510 2.601823 2 9 0 -3.556455 -0.945752 1.733660 3 9 0 -6.924676 -0.955655 -1.506384 4 8 0 -0.782366 0.315542 -1.214385 5 7 0 -2.183186 1.986169 0.810094 6 7 0 1.563175 -1.044158 0.236815 7 7 0 -1.974619 2.727568 -0.298791 8 7 0 -3.796970 3.457339 0.804336 9 7 0 8.658699 0.774883 -1.744828 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546704 0.272602 12 6 0 -1.375816 0.813211 1.054990 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773674 -2.474253 -0.935793 15 6 0 0.491473 -1.365346 0.888592 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407585 -0.220041 -1.795905 18 6 0 2.655855 -0.935375 1.065367 19 6 0 -5.260858 -0.963152 0.138695 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278560 2.424597 1.443626 22 6 0 2.396177 -1.184065 2.385801 23 6 0 -5.638404 -0.773934 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967405 3.596912 -0.254039 26 6 0 5.120586 -0.540772 1.252541 27 6 0 4.028784 -0.250267 -0.875031 28 6 0 6.331269 -0.193780 0.685548 29 6 0 5.234907 0.097402 -1.453355 30 6 0 6.394916 0.127968 -0.674328 31 6 0 7.643805 0.485051 -1.264966 32 1 0 -1.519386 -1.987157 1.024913 33 1 0 -0.332467 1.112526 1.137378 34 1 0 -1.699286 0.378653 1.995718 35 1 0 -0.097711 -2.051134 -1.674381 36 1 0 -1.754212 -2.608780 -1.389372 37 1 0 -0.395093 -3.448623 -0.632395 38 1 0 -1.020619 1.253157 -1.304475 39 1 0 -2.679144 0.062815 -2.540887 40 1 0 -5.972219 -1.247818 0.898229 41 1 0 -5.068746 -0.268246 -3.174902 42 1 0 -3.646971 1.972249 2.349088 43 1 0 3.070682 -1.162175 3.224198 44 1 0 -3.088507 4.355632 -1.008787 45 1 0 5.089021 -0.794105 2.302673 46 1 0 3.126104 -0.275653 -1.466798 47 1 0 7.228945 -0.172672 1.286106 48 1 0 5.285606 0.346121 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942341 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852500 7 N 5.854581 4.486239 6.287088 2.842120 1.350110 8 N 7.009109 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816804 15.680982 9.467106 11.204522 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545001 2.882660 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148031 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248161 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786244 3.394201 5.781248 4.212377 1.339189 22 C 1.710787 5.992988 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621293 11.064233 5.107903 6.655884 25 C 6.973540 4.993368 6.160700 4.057592 2.083716 26 C 4.694501 8.699801 12.364147 6.454754 7.741207 27 C 4.962212 8.051386 10.994292 4.856178 6.813946 28 C 6.065377 9.971514 13.457530 7.380581 8.789974 29 C 6.276754 9.409213 12.205212 6.025966 7.982402 30 C 6.749415 10.294711 13.389477 7.200016 8.901700 31 C 8.172471 11.682670 14.641535 8.428028 10.155244 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240579 3.871196 7.397572 2.523566 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384614 4.979912 6.916340 2.506293 5.178961 36 H 4.821519 3.970777 5.429568 3.086545 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647364 2.983567 5.846421 4.863022 2.123997 43 H 2.443171 6.796138 11.060209 6.060582 6.583547 44 H 7.927246 5.987041 6.570659 4.656489 3.121264 45 H 4.424296 8.665508 12.604124 6.933556 7.927340 46 H 4.889411 7.439661 10.073834 3.960980 6.203921 47 H 6.763423 10.822329 14.447700 8.406659 9.668267 48 H 7.096961 9.889610 12.319895 6.203467 8.333812 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907404 12.993749 0.000000 10 C 3.203601 2.955887 4.401568 10.335898 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571680 2.419928 3.593915 10.417867 1.543447 13 C 4.634500 3.282763 4.147008 11.753349 1.526402 14 C 2.980108 5.376521 6.881289 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870088 2.558148 17 C 5.433192 3.603212 4.520619 12.107340 2.540244 18 C 1.375602 6.059650 7.810443 6.845168 4.387779 19 C 6.825219 4.961065 4.703911 14.153533 3.846275 20 C 6.768043 4.570373 4.956951 13.451832 3.829383 21 C 6.077093 2.197288 1.320604 12.465390 3.520355 22 C 2.309027 6.450718 7.899286 7.753629 4.738973 23 C 7.344329 5.143725 5.022608 14.391894 4.310510 24 C 2.447715 6.828978 8.740619 5.378871 5.501708 25 C 6.504355 1.320374 1.351967 12.056227 4.057658 26 C 3.733667 7.964334 9.783076 4.820105 6.772573 27 C 2.818810 6.726098 8.820943 4.821162 5.583838 28 C 4.864075 8.859513 10.766894 3.501709 7.874921 29 C 4.200172 7.760673 9.897532 3.502327 6.874995 30 C 5.054679 8.772005 10.823387 2.586346 7.923608 31 C 6.447316 9.923530 12.000327 1.159432 9.242813 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009279 2.714333 4.196646 9.447867 2.149971 34 H 3.970111 3.295145 3.911263 11.019825 2.194021 35 H 2.724925 5.315169 7.083207 9.201416 2.808496 36 H 4.012180 5.451105 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831301 10.052197 3.485320 38 H 3.785396 2.023709 4.124757 9.701127 1.926958 39 H 5.190211 3.553062 4.895185 11.388039 2.706831 40 H 7.567108 5.763450 5.184498 15.004694 4.704684 41 H 7.498282 5.178854 5.597475 13.841097 4.699171 42 H 6.380128 3.221573 2.148080 13.023954 3.914670 43 H 3.348277 7.279877 8.623240 7.724595 5.746875 44 H 7.235150 2.096529 2.143890 12.302860 4.891476 45 H 4.094128 8.310523 9.963966 5.620195 7.047802 46 H 2.436318 6.033319 8.186710 5.638310 4.822919 47 H 5.827645 9.779001 11.618084 3.482617 8.843535 48 H 4.826863 7.952536 10.154533 3.483842 7.215666 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870411 18 C 3.659602 4.394545 5.859303 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855180 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431470 5.994566 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784126 5.159034 6.496033 24 C 4.918520 5.535117 6.990653 5.288244 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638941 8.275038 6.577952 4.716045 27 C 5.190248 5.836580 7.009405 5.292769 4.106865 28 C 7.333150 7.781368 9.375354 7.636067 5.959616 29 C 6.548327 7.106746 8.274719 6.556243 5.488581 30 C 7.509683 7.990268 9.379760 7.630767 6.286760 31 C 8.881304 9.318983 10.677031 8.928594 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756035 6.230382 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334660 6.777484 8.535788 6.905197 4.843903 46 H 4.534673 5.273739 6.173938 4.508223 3.698186 47 H 8.271242 8.664138 10.352613 8.618353 6.853759 48 H 7.007783 7.566734 8.529110 6.864914 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183936 6.830064 4.136326 4.805886 22 C 6.629359 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524542 4.140078 7.341901 5.119409 4.771196 26 C 9.088656 9.062317 2.503127 10.449566 10.429620 27 C 8.083603 7.493230 2.473752 9.371941 8.858379 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398919 8.655101 3.749947 10.668668 10.007280 30 C 10.423449 9.872592 4.258851 11.734931 11.240860 31 C 11.765857 11.086580 5.685746 13.061312 12.442738 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623417 5.440114 5.704457 34 H 2.948088 4.201562 4.643218 4.234827 5.203655 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389063 2.933425 5.317398 4.164090 3.785491 37 H 4.564714 4.566465 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348690 4.695148 7.058883 4.013358 5.210058 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392497 4.653832 8.080505 5.858778 5.166827 45 H 9.207569 9.450936 2.733346 10.575035 10.795980 46 H 7.326662 6.542208 2.658614 8.566877 7.892357 47 H 11.205720 11.074150 4.641507 12.567282 12.451737 48 H 9.739380 8.740296 4.614599 10.950946 10.054607 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761886 8.799299 0.000000 24 C 7.886271 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205127 8.112666 0.000000 26 C 8.909298 3.020019 11.032710 1.398887 9.209008 27 C 8.119627 3.764360 9.686119 1.398585 8.008313 28 C 9.988964 4.399600 12.127849 2.417356 10.085511 29 C 9.289104 4.943649 10.911627 2.417915 8.997936 30 C 10.165450 5.203435 12.077604 2.792527 9.993162 31 C 11.419123 6.606939 13.342023 4.219440 11.104208 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088962 4.650598 3.879576 34 H 2.642877 4.400803 5.188585 5.927324 4.126346 35 H 6.314423 4.843177 5.707566 4.821364 6.492530 36 H 5.973642 5.788564 4.300933 6.341783 6.424285 37 H 6.864326 4.693497 5.911397 5.330642 7.509961 38 H 3.744680 5.588621 5.044688 5.591321 3.222821 39 H 4.670509 7.182328 3.363508 7.316374 4.219314 40 H 4.586926 8.499823 2.156208 9.956157 5.816188 41 H 5.637994 9.353353 2.136689 9.739549 5.280769 42 H 1.077129 6.817866 4.894071 8.228483 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730904 8.723095 1.077017 45 H 9.006354 2.722203 11.278179 2.156294 9.524905 46 H 7.535359 4.024988 8.783389 2.139035 7.321093 47 H 10.824891 5.058448 13.115066 3.397051 10.979406 48 H 9.656329 5.881784 11.060915 3.397835 9.150948 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699338 4.992745 6.805584 6.223989 7.036286 34 H 6.921583 6.437975 8.156841 7.749725 8.526905 35 H 6.170793 4.572749 7.095831 5.753422 6.921185 36 H 7.649785 6.266592 8.689795 7.495019 8.626087 37 H 6.513931 5.464342 7.587814 6.704116 7.674502 38 H 6.889914 5.285941 7.752682 6.363139 7.526839 39 H 8.694262 6.918770 9.574093 7.988499 9.264278 40 H 11.120962 10.205862 12.350387 11.529928 12.542399 41 H 11.113011 9.383750 12.036152 10.452879 11.739906 42 H 9.186281 8.616944 10.345257 9.841818 10.648095 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822300 8.478680 10.597174 9.359988 10.388471 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353796 3.321063 0.000000 34 H 9.896299 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239086 4.683859 0.000000 36 H 9.894948 2.504063 4.717409 4.515152 1.770931 37 H 8.972057 2.479232 4.892862 4.822441 1.768374 38 H 8.698494 4.021748 2.540861 3.480893 3.450642 39 H 10.410069 4.273448 4.487585 4.651952 3.447232 40 H 13.895264 4.515573 6.118433 4.701898 6.463242 41 H 12.877277 5.761168 6.552452 6.205404 5.490122 42 H 11.948003 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594617 5.160998 5.901275 44 H 11.411816 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863931 6.895701 6.655769 46 H 4.585742 5.542423 4.546481 5.975075 3.686245 47 H 2.666960 8.938337 7.671298 8.973339 8.122375 48 H 2.667270 8.012596 6.738398 8.308586 5.950995 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052688 4.603197 2.386699 0.000000 40 H 4.987677 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208417 6.989264 4.556681 5.338022 4.228546 43 H 6.830615 5.666812 6.563646 8.233911 9.337640 44 H 7.101283 8.264536 3.740179 4.576373 6.584160 45 H 7.984615 6.762884 7.384477 9.194496 11.159272 46 H 5.409895 4.812774 4.422547 5.913470 9.450817 47 H 9.684519 8.516951 8.763527 10.624102 13.250552 48 H 7.715681 7.083177 6.482964 7.969875 11.868064 41 42 43 44 45 41 H 0.000000 42 H 6.128273 0.000000 43 H 10.392202 7.464401 0.000000 44 H 5.476646 4.155445 9.289777 0.000000 45 H 11.552514 9.163647 2.249084 10.215553 0.000000 46 H 8.370975 8.092502 4.774353 7.764017 4.281442 47 H 13.082160 11.136255 4.693237 11.498777 2.449257 48 H 10.394270 10.294790 6.323543 9.404046 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254546664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856337733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2890 1141. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000685 -0.000003322 -0.000002045 2 9 0.000000404 -0.000003539 -0.000000873 3 9 0.000000202 -0.000000192 -0.000000674 4 8 -0.000000224 0.000001380 0.000000632 5 7 -0.000000621 -0.000001800 0.000002991 6 7 0.000000376 0.000000191 -0.000001434 7 7 -0.000000902 -0.000000218 0.000004002 8 7 -0.000001117 -0.000002357 0.000005185 9 7 -0.000000399 0.000005203 0.000000584 10 6 0.000000046 -0.000000331 -0.000000009 11 6 0.000000455 -0.000000630 -0.000001965 12 6 -0.000000222 -0.000001895 0.000001346 13 6 0.000000078 -0.000000303 -0.000000190 14 6 0.000000714 0.000001019 -0.000003210 15 6 0.000000467 -0.000001072 -0.000001751 16 6 0.000000211 -0.000001902 -0.000000662 17 6 -0.000000096 0.000001350 0.000000062 18 6 0.000000331 -0.000000607 -0.000001307 19 6 0.000000295 -0.000001908 -0.000000826 20 6 -0.000000061 0.000001407 -0.000000074 21 6 -0.000000762 -0.000003033 0.000003694 22 6 0.000000512 -0.000002494 -0.000001654 23 6 0.000000111 -0.000000230 -0.000000531 24 6 0.000000209 0.000000626 -0.000000920 25 6 -0.000001203 -0.000000674 0.000005272 26 6 0.000000210 -0.000000052 -0.000000968 27 6 -0.000000020 0.000002499 -0.000000479 28 6 0.000000073 0.000001129 -0.000000582 29 6 -0.000000148 0.000003684 -0.000000093 30 6 -0.000000095 0.000003015 -0.000000154 31 6 -0.000000318 0.000004205 0.000000286 32 1 0.000000681 -0.000001907 -0.000002464 33 1 -0.000000314 -0.000001671 0.000001688 34 1 -0.000000014 -0.000003298 0.000000773 35 1 0.000000517 0.000002260 -0.000002660 36 1 0.000000721 0.000001330 -0.000003311 37 1 0.000001048 0.000000734 -0.000004557 38 1 -0.000000533 0.000001464 0.000001932 39 1 -0.000000231 0.000002608 0.000000413 40 1 0.000000440 -0.000003181 -0.000001158 41 1 -0.000000166 0.000002699 0.000000127 42 1 -0.000000510 -0.000004413 0.000003087 43 1 0.000000559 -0.000003416 -0.000001690 44 1 -0.000001523 0.000000382 0.000006314 45 1 0.000000388 -0.000001492 -0.000001312 46 1 -0.000000050 0.000003017 -0.000000463 47 1 0.000000116 0.000000594 -0.000000607 48 1 -0.000000319 0.000005140 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 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= 4.55D-12 DEPred=-1.84D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00121 0.00236 0.00326 0.00350 0.00624 Eigenvalues --- 0.00784 0.00983 0.01402 0.01452 0.01596 Eigenvalues --- 0.01705 0.01873 0.01950 0.02116 0.02124 Eigenvalues --- 0.02180 0.02187 0.02196 0.02227 0.02234 Eigenvalues --- 0.02238 0.02248 0.02257 0.02278 0.02285 Eigenvalues --- 0.02298 0.02316 0.02322 0.02334 0.02462 Eigenvalues --- 0.02524 0.02549 0.03209 0.03462 0.04064 Eigenvalues --- 0.04944 0.05182 0.05336 0.05541 0.05671 Eigenvalues --- 0.05749 0.05896 0.05975 0.06332 0.06647 Eigenvalues --- 0.07757 0.08178 0.08605 0.09299 0.12455 Eigenvalues --- 0.14935 0.15376 0.15584 0.15935 0.15983 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16011 Eigenvalues --- 0.16027 0.16059 0.16087 0.16793 0.17111 Eigenvalues --- 0.17930 0.19661 0.20422 0.22025 0.22074 Eigenvalues --- 0.22642 0.23109 0.23272 0.23913 0.24100 Eigenvalues --- 0.24259 0.24576 0.24739 0.25008 0.25057 Eigenvalues --- 0.25133 0.25888 0.26112 0.27210 0.27880 Eigenvalues --- 0.28834 0.29393 0.29856 0.30441 0.31747 Eigenvalues --- 0.33161 0.33657 0.34009 0.34810 0.34974 Eigenvalues --- 0.35015 0.35054 0.35265 0.35421 0.35792 Eigenvalues --- 0.35932 0.35941 0.35980 0.36041 0.36085 Eigenvalues --- 0.36172 0.36339 0.36494 0.36523 0.36615 Eigenvalues --- 0.37195 0.41389 0.42230 0.42967 0.43394 Eigenvalues --- 0.43600 0.44758 0.46100 0.46142 0.47089 Eigenvalues --- 0.47217 0.47476 0.48123 0.48362 0.48409 Eigenvalues --- 0.48670 0.49918 0.50345 0.50894 0.52586 Eigenvalues --- 0.53559 0.53782 0.56139 0.57479 0.61645 Eigenvalues --- 0.64719 0.65429 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.00396574D-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= 1.21456083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 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0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.098734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570487 2.601822 2 9 0 -3.556459 -0.945773 1.733652 3 9 0 -6.924671 -0.955660 -1.506401 4 8 0 -0.782368 0.315562 -1.214374 5 7 0 -2.183203 1.986167 0.810113 6 7 0 1.563180 -1.044153 0.236811 7 7 0 -1.974634 2.727576 -0.298765 8 7 0 -3.796996 3.457326 0.804358 9 7 0 8.658717 0.774835 -1.744839 10 6 0 -1.502787 -0.184656 -0.115625 11 6 0 -0.864153 -1.546695 0.272598 12 6 0 -1.375827 0.813211 1.055004 13 6 0 -2.968341 -0.395535 -0.486549 14 6 0 -0.773667 -2.474236 -0.935803 15 6 0 0.491476 -1.365336 0.888589 16 6 0 -3.929330 -0.768464 0.445782 17 6 0 -3.407582 -0.220025 -1.795905 18 6 0 2.655859 -0.935364 1.065363 19 6 0 -5.260857 -0.963166 0.138682 20 6 0 -4.734907 -0.405249 -2.157416 21 6 0 -3.278583 2.424583 1.443643 22 6 0 2.396178 -1.184044 2.385799 23 6 0 -5.638400 -0.773936 -1.178615 24 6 0 3.952390 -0.572936 0.483672 25 6 0 -2.967427 3.596913 -0.254011 26 6 0 5.120584 -0.540727 1.252547 27 6 0 4.028801 -0.250320 -0.875048 28 6 0 6.331270 -0.193748 0.685553 29 6 0 5.234927 0.097336 -1.453374 30 6 0 6.394928 0.127944 -0.674335 31 6 0 7.643820 0.485014 -1.264975 32 1 0 -1.519380 -1.987156 1.024907 33 1 0 -0.332481 1.112531 1.137399 34 1 0 -1.699299 0.378643 1.995726 35 1 0 -0.097706 -2.051109 -1.674389 36 1 0 -1.754205 -2.608765 -1.389381 37 1 0 -0.395081 -3.448606 -0.632412 38 1 0 -1.020624 1.253178 -1.304456 39 1 0 -2.679141 0.062843 -2.540882 40 1 0 -5.972219 -1.247844 0.898212 41 1 0 -5.068740 -0.268223 -3.174907 42 1 0 -3.646997 1.972225 2.349099 43 1 0 3.070682 -1.162151 3.224197 44 1 0 -3.088529 4.355639 -1.008753 45 1 0 5.089010 -0.794014 2.302690 46 1 0 3.126128 -0.275739 -1.466824 47 1 0 7.228938 -0.172605 1.286120 48 1 0 5.285636 0.346012 -2.503513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522092 4.239977 6.279265 0.000000 5 N 4.942326 3.366753 6.041697 2.975198 0.000000 6 N 2.557715 5.334878 8.665462 3.075119 4.852515 7 N 5.854563 4.486243 6.287088 2.842120 1.350110 8 N 7.009095 4.506520 5.881870 4.799369 2.183729 9 N 9.329630 12.816822 15.680990 9.467122 11.204567 10 C 3.788352 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384486 3.809190 12 C 3.544986 2.882663 6.362339 2.397900 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823168 14 C 3.953967 4.148026 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978346 4.288664 16 C 5.208518 1.352435 3.580241 3.719489 3.281721 17 C 6.196502 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248169 9.919724 4.310849 5.658358 19 C 6.518452 2.334352 2.339793 4.850028 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586534 21 C 5.786231 3.394204 5.781242 4.212376 1.339189 22 C 1.710787 5.992992 10.103445 5.031224 5.788243 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621304 11.064236 5.107908 6.655905 25 C 6.973524 4.993372 6.160697 4.057591 2.083716 26 C 4.694501 8.699805 12.364147 6.454748 7.741204 27 C 4.962213 8.051406 10.994301 4.856203 6.814003 28 C 6.065376 9.971521 13.457531 7.380580 8.789982 29 C 6.276755 9.409234 12.205222 6.025993 7.982463 30 C 6.749416 10.294726 13.389483 7.200029 8.901737 31 C 8.172472 11.682687 14.641542 8.428043 10.155286 32 H 2.789563 2.395097 6.057118 3.295463 4.034116 33 H 3.240559 3.871197 7.397571 2.523567 2.072565 34 H 3.183481 2.296041 6.430379 3.339085 2.055231 35 H 4.384620 4.979908 6.916333 2.506294 5.178962 36 H 4.821524 3.970768 5.429564 3.086549 5.112261 37 H 3.909520 4.675120 7.043734 3.828529 5.900425 38 H 5.132720 4.527245 6.306942 0.971598 2.521957 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936103 2.573927 2.602825 5.817371 4.982292 41 H 8.297624 5.180735 2.588621 4.749471 5.411929 42 H 5.647355 2.983569 5.846412 4.863020 2.123997 43 H 2.443170 6.796142 11.060211 6.060572 6.583541 44 H 7.927229 5.987045 6.570657 4.656487 3.121263 45 H 4.424295 8.665505 12.604119 6.933540 7.927312 46 H 4.889414 7.439688 10.073848 3.961024 6.204003 47 H 6.763422 10.822332 14.447698 8.406652 9.668262 48 H 7.096962 9.889637 12.319909 6.203505 8.333893 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022600 2.251759 0.000000 9 N 7.588300 10.907451 12.993805 0.000000 10 C 3.203608 2.955887 4.401567 10.335914 0.000000 11 C 2.479068 4.452978 5.824479 10.007228 1.553616 12 C 3.571695 2.419928 3.593915 10.417902 1.543447 13 C 4.634505 3.282764 4.147005 11.753362 1.526402 14 C 2.980103 5.376522 6.881287 10.009039 2.538993 15 C 1.294806 4.923762 6.454158 8.844156 2.525774 16 C 5.503394 4.074001 4.243040 12.870102 2.558148 17 C 5.433194 3.603209 4.520610 12.107350 2.540244 18 C 1.375602 6.059657 7.810454 6.845168 4.387782 19 C 6.825223 4.961068 4.703909 14.153545 3.846276 20 C 6.768045 4.570370 4.956942 13.451840 3.829383 21 C 6.077108 2.197288 1.320604 12.465441 3.520354 22 C 2.309027 6.450709 7.899283 7.753630 4.738969 23 C 7.344332 5.143725 5.022602 14.391903 4.310510 24 C 2.447715 6.828997 8.740643 5.378872 5.501716 25 C 6.504368 1.320374 1.351967 12.056281 4.057657 26 C 3.733669 7.964326 9.783074 4.820105 6.772572 27 C 2.818809 6.726158 8.821006 4.821162 5.583861 28 C 4.864076 8.859517 10.766904 3.501709 7.874923 29 C 4.200173 7.760738 9.897602 3.502327 6.875019 30 C 5.054680 8.772041 10.823430 2.586346 7.923622 31 C 6.447317 9.923573 12.000377 1.159432 9.242829 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009299 2.714332 4.196647 9.447909 2.149972 34 H 3.970127 3.295145 3.911263 11.019859 2.194021 35 H 2.724920 5.315170 7.083205 9.201406 2.808496 36 H 4.012176 5.451107 6.766310 10.954636 2.749904 37 H 3.220517 6.383693 7.831298 10.052174 3.485320 38 H 3.785403 2.023709 4.124756 9.701154 1.926958 39 H 5.190212 3.553057 4.895175 11.388048 2.706831 40 H 7.567112 5.763454 5.184498 15.004707 4.704684 41 H 7.498283 5.178850 5.597463 13.841103 4.699171 42 H 6.380144 3.221573 2.148080 13.024003 3.914669 43 H 3.348277 7.279866 8.623235 7.724595 5.746871 44 H 7.235162 2.096529 2.143890 12.302917 4.891475 45 H 4.094130 8.310489 9.963935 5.620194 7.047791 46 H 2.436317 6.033410 8.186800 5.638310 4.822955 47 H 5.827646 9.778990 11.618078 3.482617 8.843532 48 H 4.826863 7.952627 10.154629 3.483842 7.215698 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844040 4.482841 17 C 3.536636 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394555 5.859306 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814932 20 C 4.710690 4.804967 2.431594 4.632977 6.124949 21 C 4.792897 2.523497 3.431466 5.994564 5.374469 22 C 3.902165 4.470802 6.135975 4.769229 2.429484 23 C 5.049417 5.067308 2.784127 5.159032 6.496035 24 C 4.918521 5.535135 6.990659 5.288238 3.573483 25 C 5.581916 3.463482 3.999215 6.491246 6.155766 26 C 6.147304 6.638941 8.275037 6.577957 4.716045 27 C 5.190248 5.836626 7.009423 5.292749 4.106865 28 C 7.333151 7.781376 9.375356 7.636069 5.959617 29 C 6.548328 7.106794 8.274737 6.556223 5.488581 30 C 7.509685 7.990297 9.379771 7.630758 6.286761 31 C 8.881305 9.319016 10.677044 8.928583 7.695301 32 H 1.090549 2.804206 2.630066 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623097 34 H 2.715432 1.085561 2.893356 4.193993 3.011099 35 H 2.152355 4.157825 3.520288 1.086954 2.717771 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735305 39 H 3.714897 3.897700 2.124624 3.555824 4.884033 40 H 5.154904 5.039776 3.415740 5.647352 6.464770 41 H 5.585546 5.718325 3.413964 5.322380 6.973640 42 H 4.943569 2.859406 3.756030 6.230379 5.513561 43 H 4.933836 5.327185 7.129315 5.814308 3.485492 44 H 6.436400 4.443110 4.781296 7.211872 7.010413 45 H 6.334663 6.777464 8.535780 6.905213 4.843904 46 H 4.534673 5.273806 6.173964 4.508189 3.698186 47 H 8.271244 8.664135 10.352611 8.618360 6.853760 48 H 7.007784 7.566796 8.529136 6.864886 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183929 6.830076 4.136323 4.805877 22 C 6.629361 7.218007 1.368512 7.983013 8.491154 23 C 2.357883 2.380003 8.593965 1.383336 1.382129 24 C 7.884236 7.712990 1.466531 9.227958 9.081443 25 C 4.524543 4.140071 7.341909 5.119409 4.771189 26 C 9.088657 9.062314 2.503127 10.449567 10.429617 27 C 8.083620 7.493243 2.473753 9.371955 8.858389 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398937 8.655115 3.749947 10.668683 10.007291 30 C 10.423460 9.872599 4.258852 11.734941 11.240866 31 C 11.765870 11.086589 5.685746 13.061323 12.442745 32 H 2.761966 3.826885 4.305870 3.979020 4.792622 33 H 4.117499 4.453788 3.623429 5.440114 5.704456 34 H 2.948088 4.201560 4.643231 4.234826 5.203652 35 H 4.563074 3.784563 4.041442 5.579334 4.944270 36 H 3.389056 2.933428 5.317396 4.164082 3.785491 37 H 4.564710 4.566467 4.301983 5.517950 5.515592 38 H 3.951068 2.847704 4.891041 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348687 4.695140 7.058898 4.013353 5.210049 43 H 7.541535 8.249663 2.209994 8.886761 9.511145 44 H 5.392499 4.653826 8.080511 5.858780 5.166821 45 H 9.207563 9.450927 2.733346 10.575031 10.795973 46 H 7.326686 6.542230 2.658615 8.566896 7.892374 47 H 11.205720 11.074145 4.641507 12.567282 12.451733 48 H 9.739404 8.740317 4.614600 10.950965 10.054624 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761879 8.799300 0.000000 24 C 7.886294 2.532456 9.735854 0.000000 25 C 2.086434 7.654698 5.205124 8.112686 0.000000 26 C 8.909298 3.020017 11.032709 1.398887 9.209001 27 C 8.119686 3.764362 9.686130 1.398585 8.008377 28 C 9.988976 4.399599 12.127850 2.417356 10.085517 29 C 9.289168 4.943651 10.911639 2.417915 8.998007 30 C 10.165491 5.203435 12.077611 2.792527 9.993203 31 C 11.419170 6.606940 13.342031 4.219441 11.104257 32 H 4.767974 4.222394 4.826359 5.677431 5.908833 33 H 3.239565 3.778670 6.088962 4.650621 3.879576 34 H 2.642878 4.400805 5.188583 5.927344 4.126346 35 H 6.314422 4.843180 5.707561 4.821359 6.492528 36 H 5.973637 5.788566 4.300929 6.341779 6.424283 37 H 6.864324 4.693502 5.911395 5.330631 7.509960 38 H 3.744679 5.588610 5.044689 5.591329 3.222820 39 H 4.670501 7.182324 3.363508 7.316375 4.219305 40 H 4.586926 8.499827 2.156208 9.956164 5.816190 41 H 5.637984 9.353351 2.136689 9.739550 5.280760 42 H 1.077129 6.817869 4.894063 8.228508 3.142867 43 H 7.506544 1.076265 9.766451 2.938547 8.438328 44 H 3.127194 8.502534 5.730902 8.723114 1.077017 45 H 9.006328 2.722200 11.278174 2.156295 9.524869 46 H 7.535442 4.024991 8.783406 2.139035 7.321186 47 H 10.824888 5.058446 13.115064 3.397051 10.979396 48 H 9.656414 5.881786 11.060931 3.397835 9.151047 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116268 8.060036 7.490504 8.366442 33 H 5.699337 4.992804 6.805594 6.224047 7.036322 34 H 6.921587 6.438018 8.156852 7.749770 8.526934 35 H 6.170800 4.572729 7.095833 5.753403 6.921177 36 H 7.649790 6.266575 8.689797 7.495002 8.626079 37 H 6.513938 5.464306 7.587814 6.704079 7.674483 38 H 6.889905 5.285980 7.752681 6.363181 7.526860 39 H 8.694257 6.918783 9.574091 7.988513 9.264285 40 H 11.120964 10.205876 12.350392 11.529943 12.542409 41 H 11.113007 9.383758 12.036150 10.452888 11.739910 42 H 9.186284 8.617001 10.345271 9.841879 10.648135 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822291 8.478745 10.597179 9.360062 10.388513 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353835 3.321061 0.000000 34 H 9.896331 2.563566 1.772995 0.000000 35 H 8.156640 3.051466 4.239091 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972036 2.479232 4.892865 4.822441 1.768374 38 H 8.698518 4.021748 2.540861 3.480893 3.450643 39 H 10.410076 4.273452 4.487583 4.651949 3.447232 40 H 13.895276 4.515574 6.118433 4.701898 6.463235 41 H 12.877281 5.761174 6.552450 6.205402 5.490119 42 H 11.948049 4.685823 3.632259 2.541240 6.706201 43 H 6.616601 5.156178 4.594608 5.160999 5.901278 44 H 11.411867 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835725 5.863905 6.895687 6.655785 46 H 4.585742 5.542420 4.546564 5.975134 3.686208 47 H 2.666960 8.938338 7.671294 8.973341 8.122383 48 H 2.667271 8.012593 6.738473 8.308642 5.950967 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931915 4.790587 0.000000 39 H 3.052696 4.603202 2.386697 0.000000 40 H 4.987667 6.187942 5.968681 4.938585 0.000000 41 H 4.433100 6.198565 4.711739 2.494348 4.285583 42 H 6.208410 6.989261 4.556679 5.338014 4.228543 43 H 6.830617 5.666817 6.563634 8.233906 9.337645 44 H 7.101283 8.264535 3.740178 4.576364 6.584163 45 H 7.984629 6.762909 7.384451 9.194485 11.159270 46 H 5.409867 4.812717 4.422612 5.913492 9.450836 47 H 9.684526 8.516960 8.763516 10.624096 13.250553 48 H 7.715656 7.083127 6.483024 7.969896 11.868083 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392200 7.464403 0.000000 44 H 5.476637 4.155445 9.289766 0.000000 45 H 11.552506 9.163626 2.249077 10.215514 0.000000 46 H 8.370989 8.092579 4.774356 7.764113 4.281443 47 H 13.082155 11.136255 4.693233 11.498763 2.449256 48 H 10.394284 10.294869 6.323546 9.404150 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9248654260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8850445313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3323 2921. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000611 -0.000003333 -0.000002187 2 9 0.000000395 -0.000003532 -0.000000975 3 9 0.000000107 -0.000000206 -0.000000699 4 8 -0.000000206 0.000001436 0.000000639 5 7 -0.000000447 -0.000001860 0.000002881 6 7 0.000000203 0.000000139 -0.000001341 7 7 -0.000001135 -0.000000300 0.000004109 8 7 -0.000001100 -0.000002186 0.000004859 9 7 -0.000000356 0.000005246 0.000000565 10 6 0.000000015 -0.000000353 -0.000000055 11 6 0.000000592 -0.000000646 -0.000001870 12 6 -0.000000255 -0.000001840 0.000001354 13 6 0.000000001 -0.000000319 -0.000000218 14 6 0.000000692 0.000001028 -0.000003164 15 6 0.000000408 -0.000001072 -0.000001758 16 6 0.000000396 -0.000001879 -0.000000569 17 6 -0.000000080 0.000001324 0.000000105 18 6 0.000000458 -0.000000551 -0.000001326 19 6 0.000000252 -0.000001911 -0.000000792 20 6 -0.000000015 0.000001413 -0.000000102 21 6 -0.000000638 -0.000003063 0.000003741 22 6 0.000000555 -0.000002503 -0.000001681 23 6 0.000000166 -0.000000205 -0.000000572 24 6 0.000000117 0.000000600 -0.000000947 25 6 -0.000001213 -0.000000581 0.000005394 26 6 0.000000316 -0.000000053 -0.000000995 27 6 0.000000029 0.000002534 -0.000000485 28 6 0.000000111 0.000001142 -0.000000778 29 6 -0.000000043 0.000003729 -0.000000013 30 6 -0.000000066 0.000003009 -0.000000093 31 6 -0.000000515 0.000004128 0.000000376 32 1 0.000000659 -0.000001890 -0.000002485 33 1 -0.000000331 -0.000001676 0.000001673 34 1 -0.000000013 -0.000003283 0.000000804 35 1 0.000000521 0.000002269 -0.000002675 36 1 0.000000708 0.000001322 -0.000003328 37 1 0.000001051 0.000000731 -0.000004565 38 1 -0.000000519 0.000001409 0.000001924 39 1 -0.000000247 0.000002585 0.000000421 40 1 0.000000419 -0.000003177 -0.000001135 41 1 -0.000000167 0.000002686 0.000000138 42 1 -0.000000551 -0.000004460 0.000003193 43 1 0.000000610 -0.000003421 -0.000001640 44 1 -0.000001525 0.000000332 0.000006361 45 1 0.000000373 -0.000001543 -0.000001276 46 1 -0.000000069 0.000003051 -0.000000463 47 1 0.000000071 0.000000559 -0.000000627 48 1 -0.000000342 0.000005170 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001892 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 0.000000058 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= 6.32D-11 DEPred=-5.10D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00133 0.00246 0.00319 0.00388 0.00623 Eigenvalues --- 0.00781 0.00983 0.01390 0.01457 0.01596 Eigenvalues --- 0.01707 0.01874 0.01951 0.02115 0.02124 Eigenvalues --- 0.02180 0.02187 0.02194 0.02227 0.02234 Eigenvalues --- 0.02239 0.02249 0.02257 0.02281 0.02286 Eigenvalues --- 0.02298 0.02316 0.02322 0.02334 0.02461 Eigenvalues --- 0.02523 0.02549 0.03217 0.03443 0.04041 Eigenvalues --- 0.04944 0.05182 0.05325 0.05539 0.05670 Eigenvalues --- 0.05748 0.05889 0.05973 0.06311 0.06570 Eigenvalues --- 0.07751 0.08143 0.08572 0.09273 0.12408 Eigenvalues --- 0.14855 0.15377 0.15552 0.15934 0.15984 Eigenvalues --- 0.15999 0.16002 0.16002 0.16006 0.16010 Eigenvalues --- 0.16027 0.16060 0.16088 0.16789 0.17094 Eigenvalues --- 0.17919 0.19627 0.20355 0.22007 0.22078 Eigenvalues --- 0.22646 0.23032 0.23258 0.23886 0.24080 Eigenvalues --- 0.24239 0.24582 0.24736 0.25006 0.25057 Eigenvalues --- 0.25135 0.25883 0.26045 0.27205 0.27838 Eigenvalues --- 0.28821 0.29383 0.29862 0.30437 0.31728 Eigenvalues --- 0.33159 0.33664 0.34030 0.34805 0.34974 Eigenvalues --- 0.35013 0.35058 0.35271 0.35423 0.35796 Eigenvalues --- 0.35932 0.35942 0.35979 0.36040 0.36085 Eigenvalues --- 0.36170 0.36334 0.36494 0.36526 0.36615 Eigenvalues --- 0.37212 0.41427 0.42255 0.42967 0.43423 Eigenvalues --- 0.43620 0.44723 0.46057 0.46126 0.47013 Eigenvalues --- 0.47210 0.47475 0.48123 0.48350 0.48419 Eigenvalues --- 0.48665 0.49888 0.50337 0.50838 0.52542 Eigenvalues --- 0.53568 0.53772 0.56169 0.57472 0.61581 Eigenvalues --- 0.64723 0.65439 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.20110879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18857 0.81143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 0.00000 -0.00000 0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.651075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570503 2.601824 2 9 0 -3.556456 -0.945757 1.733658 3 9 0 -6.924674 -0.955657 -1.506389 4 8 0 -0.782366 0.315547 -1.214382 5 7 0 -2.183191 1.986169 0.810098 6 7 0 1.563177 -1.044156 0.236815 7 7 0 -1.974622 2.727570 -0.298784 8 7 0 -3.796978 3.457335 0.804339 9 7 0 8.658704 0.774870 -1.744832 10 6 0 -1.502785 -0.184662 -0.115628 11 6 0 -0.864156 -1.546701 0.272602 12 6 0 -1.375819 0.813212 1.054994 13 6 0 -2.968340 -0.395538 -0.486549 14 6 0 -0.773672 -2.474248 -0.935794 15 6 0 0.491474 -1.365343 0.888592 16 6 0 -3.929329 -0.768457 0.445787 17 6 0 -3.407584 -0.220037 -1.795905 18 6 0 2.655856 -0.935372 1.065367 19 6 0 -5.260857 -0.963156 0.138692 20 6 0 -4.734910 -0.405260 -2.157412 21 6 0 -3.278567 2.424593 1.443629 22 6 0 2.396177 -1.184059 2.385801 23 6 0 -5.638402 -0.773936 -1.178607 24 6 0 3.952386 -0.572936 0.483676 25 6 0 -2.967411 3.596913 -0.254033 26 6 0 5.120586 -0.540763 1.252542 27 6 0 4.028787 -0.250277 -0.875034 28 6 0 6.331270 -0.193775 0.685548 29 6 0 5.234911 0.097388 -1.453360 30 6 0 6.394919 0.127962 -0.674330 31 6 0 7.643809 0.485041 -1.264969 32 1 0 -1.519384 -1.987156 1.024913 33 1 0 -0.332471 1.112528 1.137384 34 1 0 -1.699290 0.378651 1.995721 35 1 0 -0.097710 -2.051127 -1.674382 36 1 0 -1.754210 -2.608776 -1.389373 37 1 0 -0.395089 -3.448618 -0.632398 38 1 0 -1.020620 1.253163 -1.304469 39 1 0 -2.679143 0.062822 -2.540885 40 1 0 -5.972219 -1.247825 0.898224 41 1 0 -5.068743 -0.268241 -3.174903 42 1 0 -3.646980 1.972242 2.349089 43 1 0 3.070682 -1.162167 3.224198 44 1 0 -3.088512 4.355634 -1.008779 45 1 0 5.089020 -0.794087 2.302676 46 1 0 3.126109 -0.275670 -1.466804 47 1 0 7.228944 -0.172661 1.286107 48 1 0 5.285612 0.346098 -2.503491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522100 4.239976 6.279265 0.000000 5 N 4.942337 3.366751 6.041699 2.975198 0.000000 6 N 2.557715 5.334873 8.665460 3.075116 4.852504 7 N 5.854576 4.486241 6.287089 2.842120 1.350110 8 N 7.009106 4.506518 5.881874 4.799369 2.183729 9 N 9.329629 12.816809 15.680983 9.467109 11.204534 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.544997 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148030 6.361330 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978348 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248164 9.919723 4.310850 5.658351 19 C 6.518452 2.334353 2.339794 4.850028 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586537 21 C 5.786241 3.394201 5.781245 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031230 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064233 5.107904 6.655890 25 C 6.973536 4.993369 6.160700 4.057591 2.083716 26 C 4.694501 8.699803 12.364147 6.454753 7.741208 27 C 4.962212 8.051391 10.994293 4.856183 6.813959 28 C 6.065377 9.971517 13.457530 7.380580 8.789978 29 C 6.276754 9.409218 12.205213 6.025972 7.982417 30 C 6.749416 10.294715 13.389478 7.200019 8.901710 31 C 8.172471 11.682674 14.641536 8.428031 10.155255 32 H 2.789562 2.395098 6.057114 3.295463 4.034117 33 H 3.240573 3.871196 7.397572 2.523566 2.072565 34 H 3.183490 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979911 6.916337 2.506293 5.178961 36 H 4.821520 3.970774 5.429566 3.086547 5.112262 37 H 3.909511 4.675123 7.043734 3.828528 5.900425 38 H 5.132731 4.527243 6.306942 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895423 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749472 5.411933 42 H 5.647363 2.983566 5.846416 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060579 6.583546 44 H 7.927241 5.987043 6.570660 4.656488 3.121263 45 H 4.424296 8.665509 12.604123 6.933553 7.927336 46 H 4.889412 7.439667 10.073836 3.960989 6.203939 47 H 6.763422 10.822331 14.447700 8.406658 9.668268 48 H 7.096961 9.889616 12.319897 6.203475 8.333830 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588299 10.907415 12.993764 0.000000 10 C 3.203603 2.955887 4.401567 10.335902 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571684 2.419928 3.593915 10.417876 1.543447 13 C 4.634501 3.282764 4.147007 11.753352 1.526402 14 C 2.980107 5.376521 6.881288 10.009047 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525774 16 C 5.503390 4.074000 4.243040 12.870091 2.558148 17 C 5.433192 3.603212 4.520615 12.107342 2.540244 18 C 1.375602 6.059652 7.810446 6.845168 4.387780 19 C 6.825220 4.961067 4.703910 14.153535 3.846275 20 C 6.768043 4.570373 4.956947 13.451833 3.829383 21 C 6.077097 2.197288 1.320604 12.465405 3.520354 22 C 2.309027 6.450715 7.899287 7.753629 4.738972 23 C 7.344329 5.143726 5.022606 14.391895 4.310510 24 C 2.447715 6.828983 8.740626 5.378871 5.501710 25 C 6.504358 1.320374 1.351967 12.056241 4.057658 26 C 3.733667 7.964333 9.783079 4.820105 6.772574 27 C 2.818810 6.726111 8.820957 4.821162 5.583843 28 C 4.864075 8.859515 10.766899 3.501709 7.874922 29 C 4.200172 7.760688 9.897549 3.502326 6.875001 30 C 5.054679 8.772013 10.823399 2.586346 7.923612 31 C 6.447316 9.923541 12.000340 1.159432 9.242817 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009285 2.714332 4.196647 9.447879 2.149971 34 H 3.970116 3.295145 3.911263 11.019835 2.194021 35 H 2.724923 5.315169 7.083206 9.201413 2.808496 36 H 4.012179 5.451106 6.766312 10.954642 2.749904 37 H 3.220524 6.383692 7.831299 10.052190 3.485320 38 H 3.785398 2.023709 4.124756 9.701133 1.926958 39 H 5.190211 3.553062 4.895181 11.388040 2.706831 40 H 7.567109 5.763452 5.184498 15.004697 4.704684 41 H 7.498282 5.178854 5.597470 13.841097 4.699171 42 H 6.380133 3.221573 2.148080 13.023968 3.914669 43 H 3.348277 7.279874 8.623240 7.724595 5.746874 44 H 7.235153 2.096529 2.143890 12.302874 4.891475 45 H 4.094128 8.310517 9.963963 5.620195 7.047800 46 H 2.436318 6.033338 8.186729 5.638310 4.822926 47 H 5.827645 9.779001 11.618086 3.482617 8.843535 48 H 4.826863 7.952556 10.154555 3.483841 7.215673 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394549 5.859304 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855178 5.814930 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431468 5.994565 5.374467 22 C 3.902165 4.470805 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918520 5.535122 6.990655 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638943 8.275038 6.577953 4.716045 27 C 5.190248 5.836591 7.009409 5.292764 4.106865 28 C 7.333150 7.781371 9.375355 7.636067 5.959616 29 C 6.548327 7.106757 8.274723 6.556238 5.488581 30 C 7.509684 7.990276 9.379762 7.630764 6.286760 31 C 8.881304 9.318992 10.677034 8.928590 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623095 34 H 2.715431 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714896 3.897702 2.124624 3.555821 4.884033 40 H 5.154904 5.039776 3.415740 5.647356 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756032 6.230380 5.513558 43 H 4.933836 5.327189 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211872 7.010413 45 H 6.334661 6.777482 8.535787 6.905200 4.843903 46 H 4.534673 5.273754 6.173943 4.508216 3.698186 47 H 8.271242 8.664139 10.352613 8.618354 6.853760 48 H 7.007783 7.566748 8.529116 6.864907 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183933 6.830068 4.136324 4.805882 22 C 6.629360 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712987 1.466531 9.227954 9.081441 25 C 4.524542 4.140076 7.341903 5.119409 4.771194 26 C 9.088656 9.062316 2.503127 10.449567 10.429619 27 C 8.083607 7.493232 2.473752 9.371944 8.858380 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398923 8.655103 3.749947 10.668671 10.007281 30 C 10.423451 9.872593 4.258851 11.734934 11.240861 31 C 11.765860 11.086582 5.685746 13.061314 12.442739 32 H 2.761965 3.826881 4.305871 3.979018 4.792619 33 H 4.117499 4.453789 3.623421 5.440114 5.704457 34 H 2.948088 4.201562 4.643222 4.234827 5.203654 35 H 4.563077 3.784564 4.041443 5.579338 4.944272 36 H 3.389061 2.933426 5.317397 4.164087 3.785491 37 H 4.564713 4.566465 4.301986 5.517952 5.515591 38 H 3.951067 2.847705 4.891041 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348687 4.695143 7.058888 4.013355 5.210053 43 H 7.541534 8.249665 2.209994 8.886760 9.511147 44 H 5.392498 4.653831 8.080506 5.858780 5.166826 45 H 9.207568 9.450935 2.733346 10.575035 10.795979 46 H 7.326667 6.542212 2.658614 8.566881 7.892360 47 H 11.205721 11.074149 4.641507 12.567282 12.451736 48 H 9.739385 8.740300 4.614599 10.950949 10.054610 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761883 8.799300 0.000000 24 C 7.886278 2.532456 9.735851 0.000000 25 C 2.086434 7.654704 5.205127 8.112671 0.000000 26 C 8.909301 3.020018 11.032710 1.398887 9.209008 27 C 8.119641 3.764361 9.686120 1.398585 8.008327 28 C 9.988970 4.399600 12.127849 2.417356 10.085514 29 C 9.289120 4.943650 10.911629 2.417915 8.997952 30 C 10.165462 5.203435 12.077605 2.792527 9.993172 31 C 11.419136 6.606939 13.342024 4.219440 11.104220 32 H 4.767975 4.222394 4.826356 5.677431 5.908833 33 H 3.239565 3.778674 6.088962 4.650605 3.879576 34 H 2.642878 4.400804 5.188585 5.927330 4.126346 35 H 6.314422 4.843178 5.707564 4.821362 6.492529 36 H 5.973640 5.788564 4.300931 6.341782 6.424284 37 H 6.864324 4.693498 5.911396 5.330639 7.509960 38 H 3.744679 5.588618 5.044689 5.591322 3.222821 39 H 4.670506 7.182327 3.363508 7.316374 4.219311 40 H 4.586925 8.499824 2.156208 9.956159 5.816189 41 H 5.637990 9.353352 2.136689 9.739549 5.280766 42 H 1.077129 6.817869 4.894067 8.228491 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438335 44 H 3.127194 8.502540 5.730905 8.723099 1.077017 45 H 9.006352 2.722203 11.278179 2.156294 9.524899 46 H 7.535377 4.024989 8.783392 2.139035 7.321112 47 H 10.824895 5.058447 13.115066 3.397051 10.979406 48 H 9.656349 5.881785 11.060917 3.397835 9.150970 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490505 8.366442 33 H 5.699340 4.992759 6.805589 6.224003 7.036296 34 H 6.921586 6.437986 8.156845 7.749736 8.526913 35 H 6.170794 4.572745 7.095830 5.753418 6.921182 36 H 7.649786 6.266588 8.689794 7.495014 8.626085 37 H 6.513931 5.464334 7.587813 6.704107 7.674497 38 H 6.889912 5.285949 7.752682 6.363148 7.526843 39 H 8.694261 6.918773 9.574093 7.988502 9.264279 40 H 11.120963 10.205865 12.350389 11.529932 12.542401 41 H 11.113010 9.383751 12.036151 10.452880 11.739906 42 H 9.186285 8.616958 10.345264 9.841834 10.648107 43 H 2.911302 4.307345 4.244286 5.305649 5.283324 44 H 9.822300 8.478694 10.597177 9.360005 10.388481 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353807 3.321063 0.000000 34 H 9.896308 2.563568 1.772995 0.000000 35 H 8.156646 3.051466 4.239087 4.683859 0.000000 36 H 9.894945 2.504062 4.717409 4.515152 1.770931 37 H 8.972051 2.479232 4.892863 4.822441 1.768374 38 H 8.698499 4.021748 2.540861 3.480893 3.450642 39 H 10.410070 4.273449 4.487584 4.651951 3.447232 40 H 13.895267 4.515573 6.118433 4.701898 6.463239 41 H 12.877277 5.761170 6.552451 6.205404 5.490121 42 H 11.948016 4.685824 3.632259 2.541239 6.706202 43 H 6.616601 5.156178 4.594615 5.160999 5.901275 44 H 11.411828 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835722 5.863928 6.895701 6.655772 46 H 4.585742 5.542422 4.546500 5.975089 3.686237 47 H 2.666960 8.938337 7.671299 8.973342 8.122376 48 H 2.667270 8.012596 6.738416 8.308600 5.950989 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987673 6.187946 5.968680 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208414 6.989262 4.556680 5.338018 4.228543 43 H 6.830615 5.666813 6.563642 8.233910 9.337642 44 H 7.101283 8.264535 3.740179 4.576370 6.584162 45 H 7.984618 6.762888 7.384471 9.194494 11.159273 46 H 5.409889 4.812761 4.422560 5.913473 9.450821 47 H 9.684520 8.516951 8.763525 10.624100 13.250553 48 H 7.715675 7.083166 6.482976 7.969879 11.868068 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392202 7.464404 0.000000 44 H 5.476644 4.155445 9.289774 0.000000 45 H 11.552512 9.163647 2.249083 10.215546 0.000000 46 H 8.370977 8.092520 4.774353 7.764037 4.281443 47 H 13.082158 11.136259 4.693236 11.498776 2.449257 48 H 10.394272 10.294808 6.323544 9.404068 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253229255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855020310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1343 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2216 2024. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000685 -0.000003323 -0.000002034 2 9 0.000000402 -0.000003538 -0.000000899 3 9 0.000000194 -0.000000193 -0.000000683 4 8 -0.000000219 0.000001390 0.000000629 5 7 -0.000000728 -0.000001809 0.000003103 6 7 0.000000357 0.000000195 -0.000001436 7 7 -0.000000876 -0.000000252 0.000003954 8 7 -0.000001089 -0.000002433 0.000005232 9 7 -0.000000409 0.000005204 0.000000590 10 6 0.000000031 -0.000000346 -0.000000017 11 6 0.000000438 -0.000000652 -0.000001954 12 6 -0.000000214 -0.000001908 0.000001335 13 6 0.000000063 -0.000000310 -0.000000151 14 6 0.000000707 0.000001017 -0.000003199 15 6 0.000000517 -0.000001058 -0.000001760 16 6 0.000000194 -0.000001899 -0.000000684 17 6 -0.000000081 0.000001351 0.000000073 18 6 0.000000272 -0.000000615 -0.000001329 19 6 0.000000327 -0.000001898 -0.000000826 20 6 -0.000000081 0.000001405 -0.000000085 21 6 -0.000000720 -0.000003030 0.000003676 22 6 0.000000504 -0.000002502 -0.000001624 23 6 0.000000129 -0.000000234 -0.000000493 24 6 0.000000220 0.000000629 -0.000000935 25 6 -0.000001237 -0.000000576 0.000005242 26 6 0.000000247 -0.000000049 -0.000000938 27 6 -0.000000008 0.000002511 -0.000000524 28 6 0.000000074 0.000001129 -0.000000597 29 6 -0.000000140 0.000003682 -0.000000079 30 6 -0.000000098 0.000003012 -0.000000170 31 6 -0.000000323 0.000004207 0.000000287 32 1 0.000000687 -0.000001904 -0.000002470 33 1 -0.000000303 -0.000001666 0.000001686 34 1 -0.000000015 -0.000003294 0.000000775 35 1 0.000000521 0.000002262 -0.000002666 36 1 0.000000721 0.000001329 -0.000003311 37 1 0.000001047 0.000000736 -0.000004558 38 1 -0.000000535 0.000001464 0.000001925 39 1 -0.000000224 0.000002610 0.000000404 40 1 0.000000445 -0.000003178 -0.000001161 41 1 -0.000000166 0.000002699 0.000000120 42 1 -0.000000486 -0.000004386 0.000003041 43 1 0.000000567 -0.000003418 -0.000001681 44 1 -0.000001521 0.000000385 0.000006308 45 1 0.000000384 -0.000001489 -0.000001310 46 1 -0.000000046 0.000003013 -0.000000455 47 1 0.000000113 0.000000597 -0.000000599 48 1 -0.000000325 0.000005134 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 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 64 DE= -3.73D-11 DEPred=-2.65D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.00241 0.00323 0.00354 0.00629 Eigenvalues --- 0.00778 0.00982 0.01401 0.01453 0.01597 Eigenvalues --- 0.01706 0.01874 0.01950 0.02115 0.02124 Eigenvalues --- 0.02180 0.02186 0.02196 0.02227 0.02234 Eigenvalues --- 0.02238 0.02248 0.02257 0.02278 0.02285 Eigenvalues --- 0.02298 0.02316 0.02322 0.02333 0.02460 Eigenvalues --- 0.02524 0.02550 0.03221 0.03449 0.04056 Eigenvalues --- 0.04944 0.05189 0.05346 0.05534 0.05670 Eigenvalues --- 0.05750 0.05879 0.05980 0.06333 0.06615 Eigenvalues --- 0.07734 0.08162 0.08619 0.09293 0.12432 Eigenvalues --- 0.14885 0.15373 0.15582 0.15917 0.15984 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16011 Eigenvalues --- 0.16026 0.16060 0.16090 0.16792 0.17107 Eigenvalues --- 0.17940 0.19673 0.20456 0.22018 0.22072 Eigenvalues --- 0.22638 0.23077 0.23269 0.23922 0.24080 Eigenvalues --- 0.24214 0.24569 0.24738 0.25009 0.25058 Eigenvalues --- 0.25138 0.25890 0.26068 0.27218 0.27886 Eigenvalues --- 0.28834 0.29335 0.29845 0.30456 0.31749 Eigenvalues --- 0.33149 0.33662 0.34043 0.34812 0.34975 Eigenvalues --- 0.35014 0.35063 0.35271 0.35421 0.35790 Eigenvalues --- 0.35932 0.35941 0.35980 0.36039 0.36083 Eigenvalues --- 0.36167 0.36346 0.36494 0.36526 0.36619 Eigenvalues --- 0.37189 0.41441 0.42259 0.42968 0.43423 Eigenvalues --- 0.43629 0.44740 0.46103 0.46127 0.47079 Eigenvalues --- 0.47214 0.47470 0.48124 0.48316 0.48415 Eigenvalues --- 0.48653 0.49923 0.50353 0.50714 0.52611 Eigenvalues --- 0.53561 0.53772 0.56147 0.57434 0.61599 Eigenvalues --- 0.64714 0.65435 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.41885942D-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: 0.77223 0.22777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 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2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 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0.00000 -0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 -0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.776805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570504 2.601822 2 9 0 -3.556456 -0.945758 1.733657 3 9 0 -6.924675 -0.955656 -1.506387 4 8 0 -0.782367 0.315548 -1.214383 5 7 0 -2.183191 1.986168 0.810100 6 7 0 1.563177 -1.044156 0.236813 7 7 0 -1.974624 2.727570 -0.298784 8 7 0 -3.796977 3.457335 0.804344 9 7 0 8.658705 0.774869 -1.744830 10 6 0 -1.502786 -0.184662 -0.115629 11 6 0 -0.864156 -1.546701 0.272599 12 6 0 -1.375819 0.813211 1.054993 13 6 0 -2.968341 -0.395538 -0.486549 14 6 0 -0.773672 -2.474247 -0.935798 15 6 0 0.491473 -1.365344 0.888590 16 6 0 -3.929329 -0.768457 0.445787 17 6 0 -3.407585 -0.220036 -1.795905 18 6 0 2.655856 -0.935372 1.065365 19 6 0 -5.260857 -0.963156 0.138692 20 6 0 -4.734911 -0.405258 -2.157412 21 6 0 -3.278566 2.424593 1.443632 22 6 0 2.396177 -1.184060 2.385800 23 6 0 -5.638403 -0.773935 -1.178605 24 6 0 3.952386 -0.572936 0.483675 25 6 0 -2.967412 3.596913 -0.254029 26 6 0 5.120584 -0.540754 1.252544 27 6 0 4.028790 -0.250287 -0.875037 28 6 0 6.331269 -0.193766 0.685551 29 6 0 5.234915 0.097378 -1.453361 30 6 0 6.394920 0.127961 -0.674329 31 6 0 7.643810 0.485040 -1.264967 32 1 0 -1.519384 -1.987157 1.024910 33 1 0 -0.332471 1.112527 1.137383 34 1 0 -1.699289 0.378649 1.995720 35 1 0 -0.097709 -2.051126 -1.674385 36 1 0 -1.754210 -2.608775 -1.389376 37 1 0 -0.395089 -3.448618 -0.632403 38 1 0 -1.020621 1.253164 -1.304470 39 1 0 -2.679144 0.062824 -2.540885 40 1 0 -5.972219 -1.247826 0.898225 41 1 0 -5.068745 -0.268239 -3.174903 42 1 0 -3.646977 1.972242 2.349093 43 1 0 3.070681 -1.162169 3.224197 44 1 0 -3.088514 4.355635 -1.008775 45 1 0 5.089016 -0.794070 2.302680 46 1 0 3.126113 -0.275686 -1.466808 47 1 0 7.228941 -0.172645 1.286113 48 1 0 5.285618 0.346081 -2.503494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522100 4.239976 6.279265 0.000000 5 N 4.942336 3.366751 6.041698 2.975199 0.000000 6 N 2.557715 5.334872 8.665461 3.075117 4.852504 7 N 5.854576 4.486240 6.287088 2.842120 1.350110 8 N 7.009104 4.506518 5.881876 4.799370 2.183729 9 N 9.329629 12.816809 15.680986 9.467112 11.204536 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.544996 2.882661 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823169 14 C 3.953963 4.148030 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208518 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248162 9.919723 4.310850 5.658350 19 C 6.518450 2.334353 2.339793 4.850028 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586537 21 C 5.786239 3.394202 5.781247 4.212377 1.339189 22 C 1.710787 5.992988 10.103443 5.031230 5.788245 23 C 7.460360 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064234 5.107905 6.655890 25 C 6.973535 4.993369 6.160700 4.057592 2.083716 26 C 4.694501 8.699800 12.364147 6.454752 7.741203 27 C 4.962212 8.051392 10.994296 4.856188 6.813965 28 C 6.065377 9.971515 13.457530 7.380580 8.789974 29 C 6.276754 9.409220 12.205217 6.025976 7.982422 30 C 6.749416 10.294715 13.389480 7.200021 8.901710 31 C 8.172471 11.682674 14.641539 8.428034 10.155256 32 H 2.789561 2.395098 6.057114 3.295463 4.034117 33 H 3.240573 3.871196 7.397572 2.523566 2.072565 34 H 3.183488 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979912 6.916339 2.506293 5.178961 36 H 4.821520 3.970775 5.429567 3.086546 5.112262 37 H 3.909512 4.675124 7.043735 3.828528 5.900425 38 H 5.132731 4.527243 6.306942 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895424 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749472 5.411933 42 H 5.647360 2.983568 5.846419 4.863022 2.123997 43 H 2.443171 6.796137 11.060209 6.060579 6.583545 44 H 7.927241 5.987042 6.570659 4.656489 3.121263 45 H 4.424296 8.665505 12.604121 6.933550 7.927326 46 H 4.889412 7.439671 10.073841 3.960997 6.203950 47 H 6.763422 10.822328 14.447699 8.406656 9.668262 48 H 7.096962 9.889619 12.319902 6.203481 8.333840 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588299 10.907418 12.993765 0.000000 10 C 3.203603 2.955887 4.401568 10.335903 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571684 2.419928 3.593915 10.417876 1.543447 13 C 4.634502 3.282763 4.147008 11.753354 1.526402 14 C 2.980107 5.376521 6.881289 10.009047 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503390 4.073998 4.243041 12.870092 2.558148 17 C 5.433193 3.603211 4.520617 12.107345 2.540244 18 C 1.375602 6.059652 7.810445 6.845168 4.387780 19 C 6.825220 4.961066 4.703911 14.153537 3.846275 20 C 6.768044 4.570372 4.956950 13.451836 3.829383 21 C 6.077097 2.197288 1.320604 12.465405 3.520355 22 C 2.309027 6.450715 7.899284 7.753629 4.738971 23 C 7.344330 5.143725 5.022608 14.391898 4.310510 24 C 2.447715 6.828984 8.740625 5.378871 5.501710 25 C 6.504359 1.320374 1.351967 12.056244 4.057658 26 C 3.733668 7.964329 9.783072 4.820105 6.772572 27 C 2.818810 6.726119 8.820964 4.821162 5.583846 28 C 4.864076 8.859513 10.766894 3.501709 7.874921 29 C 4.200173 7.760696 9.897556 3.502326 6.875004 30 C 5.054680 8.772016 10.823399 2.586346 7.923613 31 C 6.447316 9.923544 12.000341 1.159432 9.242818 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009284 2.714333 4.196646 9.447879 2.149971 34 H 3.970115 3.295145 3.911263 11.019834 2.194021 35 H 2.724924 5.315169 7.083207 9.201413 2.808496 36 H 4.012179 5.451106 6.766313 10.954643 2.749904 37 H 3.220524 6.383692 7.831300 10.052190 3.485320 38 H 3.785399 2.023709 4.124757 9.701136 1.926958 39 H 5.190212 3.553061 4.895183 11.388044 2.706831 40 H 7.567109 5.763451 5.184499 15.004698 4.704684 41 H 7.498283 5.178853 5.597473 13.841101 4.699171 42 H 6.380132 3.221573 2.148080 13.023967 3.914670 43 H 3.348277 7.279874 8.623238 7.724594 5.746874 44 H 7.235154 2.096529 2.143890 12.302878 4.891476 45 H 4.094129 8.310509 9.963951 5.620195 7.047797 46 H 2.436317 6.033352 8.186742 5.638310 4.822932 47 H 5.827645 9.778995 11.618077 3.482617 8.843533 48 H 4.826863 7.952568 10.154566 3.483841 7.215678 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394547 5.859304 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470803 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496034 24 C 4.918521 5.535121 6.990655 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147304 6.638938 8.275037 6.577955 4.716045 27 C 5.190248 5.836595 7.009412 5.292762 4.106865 28 C 7.333151 7.781368 9.375354 7.636069 5.959616 29 C 6.548328 7.106761 8.274726 6.556237 5.488581 30 C 7.509684 7.990276 9.379764 7.630765 6.286761 31 C 8.881304 9.318992 10.677036 8.928591 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714895 3.897702 2.124624 3.555821 4.884033 40 H 5.154904 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513557 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334661 6.777474 8.535785 6.905204 4.843903 46 H 4.534674 5.273762 6.173948 4.508211 3.698186 47 H 8.271243 8.664134 10.352611 8.618357 6.853760 48 H 7.007784 7.566755 8.529120 6.864904 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183935 6.830066 4.136326 4.805884 22 C 6.629359 7.218008 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712989 1.466531 9.227954 9.081442 25 C 4.524542 4.140076 7.341903 5.119409 4.771194 26 C 9.088655 9.062316 2.503127 10.449566 10.429619 27 C 8.083609 7.493236 2.473752 9.371946 8.858384 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398926 8.655107 3.749947 10.668673 10.007285 30 C 10.423452 9.872596 4.258852 11.734935 11.240863 31 C 11.765861 11.086585 5.685746 13.061316 12.442742 32 H 2.761965 3.826881 4.305870 3.979017 4.792618 33 H 4.117499 4.453789 3.623420 5.440114 5.704457 34 H 2.948088 4.201562 4.643220 4.234827 5.203654 35 H 4.563078 3.784565 4.041443 5.579339 4.944273 36 H 3.389062 2.933426 5.317398 4.164088 3.785491 37 H 4.564713 4.566466 4.301986 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997439 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695146 7.058886 4.013358 5.210057 43 H 7.541533 8.249665 2.209994 8.886758 9.511146 44 H 5.392498 4.653831 8.080507 5.858779 5.166826 45 H 9.207565 9.450933 2.733346 10.575032 10.795978 46 H 7.326671 6.542217 2.658614 8.566885 7.892365 47 H 11.205719 11.074148 4.641507 12.567281 12.451736 48 H 9.739389 8.740305 4.614599 10.950953 10.054615 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886276 2.532456 9.735852 0.000000 25 C 2.086434 7.654703 5.205127 8.112672 0.000000 26 C 8.909294 3.020018 11.032710 1.398887 9.209003 27 C 8.119646 3.764361 9.686123 1.398585 8.008335 28 C 9.988964 4.399600 12.127849 2.417356 10.085510 29 C 9.289125 4.943650 10.911632 2.417915 8.997961 30 C 10.165462 5.203435 12.077607 2.792527 9.993175 31 C 11.419136 6.606939 13.342026 4.219440 11.104223 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778673 6.088962 4.650604 3.879576 34 H 2.642878 4.400802 5.188585 5.927328 4.126346 35 H 6.314423 4.843178 5.707565 4.821363 6.492530 36 H 5.973642 5.788564 4.300932 6.341782 6.424285 37 H 6.864325 4.693499 5.911396 5.330639 7.509961 38 H 3.744680 5.588618 5.044689 5.591323 3.222822 39 H 4.670508 7.182327 3.363508 7.316375 4.219312 40 H 4.586927 8.499823 2.156208 9.956159 5.816189 41 H 5.637992 9.353352 2.136689 9.739550 5.280767 42 H 1.077129 6.817865 4.894070 8.228488 3.142867 43 H 7.506544 1.076265 9.766450 2.938547 8.438334 44 H 3.127194 8.502540 5.730904 8.723101 1.077017 45 H 9.006341 2.722202 11.278177 2.156294 9.524889 46 H 7.535388 4.024989 8.783397 2.139035 7.321126 47 H 10.824886 5.058447 13.115065 3.397051 10.979399 48 H 9.656358 5.881785 11.060922 3.397835 9.150983 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060035 7.490505 8.366442 33 H 5.699335 4.992764 6.805584 6.224007 7.036296 34 H 6.921581 6.437988 8.156841 7.749739 8.526912 35 H 6.170797 4.572743 7.095833 5.753416 6.921183 36 H 7.649788 6.266586 8.689796 7.495013 8.626085 37 H 6.513935 5.464330 7.587816 6.704104 7.674497 38 H 6.889910 5.285956 7.752681 6.363154 7.526846 39 H 8.694262 6.918777 9.574094 7.988506 9.264282 40 H 11.120961 10.205867 12.350388 11.529934 12.542402 41 H 11.113010 9.383755 12.036153 10.452884 11.739909 42 H 9.186278 8.616962 10.345257 9.841837 10.648105 43 H 2.911301 4.307345 4.244286 5.305650 5.283324 44 H 9.822295 8.478703 10.597174 9.360014 10.388484 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353806 3.321063 0.000000 34 H 9.896307 2.563568 1.772995 0.000000 35 H 8.156646 3.051466 4.239087 4.683859 0.000000 36 H 9.894946 2.504063 4.717409 4.515152 1.770931 37 H 8.972051 2.479232 4.892863 4.822441 1.768374 38 H 8.698502 4.021748 2.540861 3.480893 3.450642 39 H 10.410073 4.273448 4.487584 4.651951 3.447232 40 H 13.895268 4.515572 6.118433 4.701898 6.463240 41 H 12.877280 5.761169 6.552451 6.205404 5.490122 42 H 11.948015 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594614 5.160997 5.901276 44 H 11.411832 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835723 5.863919 6.895692 6.655776 46 H 4.585742 5.542422 4.546510 5.975095 3.686232 47 H 2.666959 8.938338 7.671293 8.973336 8.122379 48 H 2.667270 8.012596 6.738423 8.308604 5.950986 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987675 6.187946 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556681 5.338021 4.228546 43 H 6.830615 5.666813 6.563643 8.233910 9.337640 44 H 7.101283 8.264535 3.740180 4.576371 6.584161 45 H 7.984621 6.762894 7.384467 9.194493 11.159269 46 H 5.409885 4.812754 4.422571 5.913480 9.450824 47 H 9.684523 8.516956 8.763522 10.624101 13.250551 48 H 7.715673 7.083160 6.482985 7.969885 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392201 7.464400 0.000000 44 H 5.476644 4.155445 9.289774 0.000000 45 H 11.552511 9.163635 2.249081 10.215536 0.000000 46 H 8.370982 8.092529 4.774354 7.764052 4.281443 47 H 13.082159 11.136249 4.693235 11.498769 2.449257 48 H 10.394278 10.294816 6.323544 9.404083 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252668198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854459272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2598 199. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2372 713. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 -0.000003331 -0.000001955 2 9 0.000000413 -0.000003535 -0.000000881 3 9 0.000000218 -0.000000187 -0.000000684 4 8 -0.000000193 0.000001365 0.000000609 5 7 -0.000000863 -0.000001824 0.000003258 6 7 0.000000457 0.000000219 -0.000001478 7 7 -0.000000763 -0.000000202 0.000003856 8 7 -0.000001050 -0.000002561 0.000005342 9 7 -0.000000363 0.000005223 0.000000564 10 6 0.000000016 -0.000000324 -0.000000011 11 6 0.000000375 -0.000000680 -0.000002022 12 6 -0.000000202 -0.000001940 0.000001321 13 6 0.000000096 -0.000000315 -0.000000092 14 6 0.000000707 0.000001024 -0.000003208 15 6 0.000000552 -0.000001036 -0.000001749 16 6 0.000000108 -0.000001904 -0.000000713 17 6 -0.000000084 0.000001352 0.000000035 18 6 0.000000159 -0.000000650 -0.000001315 19 6 0.000000349 -0.000001884 -0.000000858 20 6 -0.000000119 0.000001395 -0.000000083 21 6 -0.000000766 -0.000002970 0.000003624 22 6 0.000000491 -0.000002496 -0.000001615 23 6 0.000000135 -0.000000247 -0.000000430 24 6 0.000000237 0.000000632 -0.000000939 25 6 -0.000001279 -0.000000549 0.000005208 26 6 0.000000298 -0.000000077 -0.000000912 27 6 0.000000011 0.000002554 -0.000000574 28 6 0.000000098 0.000001135 -0.000000743 29 6 -0.000000015 0.000003726 0.000000008 30 6 -0.000000024 0.000003043 -0.000000232 31 6 -0.000000578 0.000004128 0.000000414 32 1 0.000000679 -0.000001913 -0.000002449 33 1 -0.000000273 -0.000001667 0.000001684 34 1 -0.000000020 -0.000003292 0.000000783 35 1 0.000000523 0.000002264 -0.000002660 36 1 0.000000718 0.000001333 -0.000003307 37 1 0.000001048 0.000000733 -0.000004550 38 1 -0.000000550 0.000001487 0.000001926 39 1 -0.000000207 0.000002614 0.000000391 40 1 0.000000457 -0.000003170 -0.000001173 41 1 -0.000000160 0.000002697 0.000000114 42 1 -0.000000460 -0.000004364 0.000002988 43 1 0.000000546 -0.000003422 -0.000001704 44 1 -0.000001515 0.000000388 0.000006297 45 1 0.000000383 -0.000001526 -0.000001318 46 1 -0.000000063 0.000003038 -0.000000440 47 1 0.000000097 0.000000558 -0.000000599 48 1 -0.000000352 0.000005157 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006297 RMS 0.000001893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000050 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= -2.00D-11 DEPred=-1.78D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00126 0.00244 0.00322 0.00365 0.00623 Eigenvalues --- 0.00781 0.00982 0.01396 0.01461 0.01596 Eigenvalues --- 0.01706 0.01874 0.01950 0.02115 0.02124 Eigenvalues --- 0.02180 0.02187 0.02194 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02257 0.02281 0.02286 Eigenvalues --- 0.02298 0.02316 0.02322 0.02334 0.02463 Eigenvalues --- 0.02524 0.02549 0.03223 0.03439 0.04043 Eigenvalues --- 0.04945 0.05197 0.05334 0.05540 0.05670 Eigenvalues --- 0.05749 0.05900 0.05985 0.06319 0.06599 Eigenvalues --- 0.07737 0.08142 0.08584 0.09278 0.12426 Eigenvalues --- 0.14861 0.15377 0.15571 0.15932 0.15984 Eigenvalues --- 0.15999 0.16002 0.16002 0.16008 0.16010 Eigenvalues --- 0.16028 0.16062 0.16090 0.16801 0.17105 Eigenvalues --- 0.17920 0.19636 0.20389 0.22010 0.22076 Eigenvalues --- 0.22641 0.23052 0.23261 0.23904 0.24081 Eigenvalues --- 0.24244 0.24573 0.24738 0.25004 0.25056 Eigenvalues --- 0.25132 0.25887 0.26085 0.27214 0.27855 Eigenvalues --- 0.28821 0.29402 0.29863 0.30461 0.31702 Eigenvalues --- 0.33136 0.33667 0.34103 0.34808 0.34975 Eigenvalues --- 0.35015 0.35063 0.35280 0.35419 0.35798 Eigenvalues --- 0.35932 0.35942 0.35978 0.36039 0.36085 Eigenvalues --- 0.36169 0.36360 0.36494 0.36522 0.36619 Eigenvalues --- 0.37307 0.41470 0.42279 0.42969 0.43411 Eigenvalues --- 0.43672 0.44700 0.46087 0.46118 0.47058 Eigenvalues --- 0.47211 0.47467 0.48124 0.48345 0.48426 Eigenvalues --- 0.48671 0.49967 0.50339 0.50856 0.52652 Eigenvalues --- 0.53564 0.53792 0.56186 0.57468 0.61557 Eigenvalues --- 0.64680 0.65434 1.28303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.80841020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28133 0.71867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 -0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 -0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 -0.00000 0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 -0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 -0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 -0.00000 0.00000 -0.00000 2.58611 R33 2.77134 0.00000 -0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 -0.00000 0.00000 -0.00000 2.64351 R41 2.64294 0.00000 -0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 -0.00000 0.00000 0.00000 1.91253 A5 2.26874 0.00000 -0.00000 0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 -0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 -0.00000 0.00000 -0.00000 1.87191 A10 1.89713 -0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 -0.00000 0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 -0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 -0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 0.00000 1.90719 A27 2.13875 0.00000 -0.00000 0.00000 0.00000 2.13875 A28 2.11071 0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 -0.00000 0.00000 0.00000 1.89523 A36 1.98672 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0.00000 1.92634 A55 2.14117 -0.00000 -0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 -0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 0.00000 2.10783 A59 2.25107 -0.00000 -0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 -0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 -0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 -0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 -0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 -0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 -0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 -0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 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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 0.000005 0.000004 NO Predicted change in Energy=-3.406914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570498 2.601824 2 9 0 -3.556457 -0.945759 1.733657 3 9 0 -6.924673 -0.955660 -1.506392 4 8 0 -0.782367 0.315551 -1.214380 5 7 0 -2.183194 1.986169 0.810101 6 7 0 1.563178 -1.044155 0.236814 7 7 0 -1.974626 2.727572 -0.298781 8 7 0 -3.796983 3.457333 0.804343 9 7 0 8.658707 0.774861 -1.744834 10 6 0 -1.502786 -0.184660 -0.115628 11 6 0 -0.864155 -1.546699 0.272601 12 6 0 -1.375821 0.813213 1.054996 13 6 0 -2.968340 -0.395538 -0.486549 14 6 0 -0.773671 -2.474246 -0.935795 15 6 0 0.491474 -1.365340 0.888592 16 6 0 -3.929330 -0.768458 0.445786 17 6 0 -3.407583 -0.220035 -1.795906 18 6 0 2.655857 -0.935370 1.065366 19 6 0 -5.260857 -0.963158 0.138690 20 6 0 -4.734909 -0.405259 -2.157413 21 6 0 -3.278572 2.424591 1.443631 22 6 0 2.396178 -1.184055 2.385801 23 6 0 -5.638402 -0.773937 -1.178608 24 6 0 3.952387 -0.572936 0.483675 25 6 0 -2.967416 3.596913 -0.254029 26 6 0 5.120587 -0.540760 1.252542 27 6 0 4.028790 -0.250282 -0.875036 28 6 0 6.331271 -0.193774 0.685548 29 6 0 5.234914 0.097381 -1.453361 30 6 0 6.394921 0.127957 -0.674331 31 6 0 7.643811 0.485034 -1.264970 32 1 0 -1.519383 -1.987155 1.024912 33 1 0 -0.332474 1.112530 1.137386 34 1 0 -1.699292 0.378651 1.995722 35 1 0 -0.097709 -2.051123 -1.674383 36 1 0 -1.754209 -2.608774 -1.389373 37 1 0 -0.395087 -3.448615 -0.632400 38 1 0 -1.020621 1.253166 -1.304467 39 1 0 -2.679142 0.062825 -2.540885 40 1 0 -5.972219 -1.247829 0.898222 41 1 0 -5.068742 -0.268240 -3.174905 42 1 0 -3.646984 1.972239 2.349090 43 1 0 3.070682 -1.162162 3.224198 44 1 0 -3.088517 4.355635 -1.008775 45 1 0 5.089020 -0.794080 2.302677 46 1 0 3.126111 -0.275676 -1.466806 47 1 0 7.228945 -0.172658 1.286108 48 1 0 5.285616 0.346088 -2.503493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522099 4.239977 6.279265 0.000000 5 N 4.942335 3.366751 6.041698 2.975199 0.000000 6 N 2.557715 5.334874 8.665460 3.075117 4.852507 7 N 5.854574 4.486241 6.287089 2.842121 1.350110 8 N 7.009104 4.506517 5.881874 4.799370 2.183728 9 N 9.329629 12.816811 15.680984 9.467112 11.204542 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343817 2.384487 3.809190 12 C 3.544995 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953963 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156432 7.804039 2.978348 4.288663 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248165 9.919723 4.310850 5.658353 19 C 6.518452 2.334353 2.339793 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586537 21 C 5.786239 3.394200 5.781245 4.212377 1.339189 22 C 1.710787 5.992991 10.103444 5.031229 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621298 11.064234 5.107905 6.655894 25 C 6.973534 4.993369 6.160700 4.057592 2.083716 26 C 4.694501 8.699804 12.364148 6.454753 7.741211 27 C 4.962212 8.051393 10.994294 4.856187 6.813967 28 C 6.065377 9.971519 13.457530 7.380582 8.789982 29 C 6.276754 9.409221 12.205215 6.025976 7.982425 30 C 6.749416 10.294717 13.389479 7.200022 8.901717 31 C 8.172471 11.682677 14.641537 8.428034 10.155263 32 H 2.789562 2.395098 6.057115 3.295463 4.034117 33 H 3.240571 3.871197 7.397572 2.523566 2.072565 34 H 3.183488 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979910 6.916336 2.506293 5.178962 36 H 4.821521 3.970773 5.429565 3.086547 5.112262 37 H 3.909513 4.675123 7.043733 3.828529 5.900425 38 H 5.132729 4.527243 6.306942 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895423 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749472 5.411933 42 H 5.647361 2.983566 5.846416 4.863021 2.123997 43 H 2.443171 6.796140 11.060210 6.060578 6.583546 44 H 7.927239 5.987042 6.570660 4.656489 3.121264 45 H 4.424296 8.665510 12.604123 6.933552 7.927336 46 H 4.889412 7.439670 10.073838 3.960993 6.203948 47 H 6.763422 10.822332 14.447700 8.406658 9.668272 48 H 7.096961 9.889619 12.319899 6.203480 8.333841 6 7 8 9 10 6 N 0.000000 7 N 5.198927 0.000000 8 N 7.022592 2.251759 0.000000 9 N 7.588299 10.907424 12.993774 0.000000 10 C 3.203604 2.955888 4.401567 10.335904 0.000000 11 C 2.479067 4.452978 5.824479 10.007227 1.553615 12 C 3.571687 2.419928 3.593915 10.417882 1.543447 13 C 4.634502 3.282764 4.147006 11.753354 1.526402 14 C 2.980106 5.376522 6.881288 10.009045 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503391 4.073999 4.243039 12.870093 2.558148 17 C 5.433193 3.603212 4.520615 12.107344 2.540244 18 C 1.375602 6.059654 7.810449 6.845168 4.387781 19 C 6.825220 4.961067 4.703909 14.153537 3.846275 20 C 6.768043 4.570373 4.956947 13.451834 3.829383 21 C 6.077100 2.197288 1.320604 12.465413 3.520354 22 C 2.309027 6.450715 7.899286 7.753629 4.738972 23 C 7.344330 5.143726 5.022605 14.391897 4.310510 24 C 2.447715 6.828987 8.740631 5.378871 5.501712 25 C 6.504361 1.320374 1.351967 12.056251 4.057658 26 C 3.733667 7.964336 9.783082 4.820105 6.772575 27 C 2.818810 6.726119 8.820966 4.821161 5.583846 28 C 4.864075 8.859520 10.766905 3.501709 7.874923 29 C 4.200172 7.760697 9.897559 3.502326 6.875004 30 C 5.054679 8.772021 10.823407 2.586346 7.923614 31 C 6.447316 9.923549 12.000350 1.159432 9.242820 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009288 2.714332 4.196646 9.447885 2.149971 34 H 3.970118 3.295145 3.911263 11.019840 2.194021 35 H 2.724923 5.315170 7.083206 9.201411 2.808496 36 H 4.012178 5.451107 6.766311 10.954640 2.749904 37 H 3.220522 6.383693 7.831299 10.052186 3.485320 38 H 3.785399 2.023710 4.124757 9.701138 1.926958 39 H 5.190211 3.553062 4.895181 11.388042 2.706831 40 H 7.567109 5.763452 5.184497 15.004699 4.704684 41 H 7.498282 5.178854 5.597470 13.841098 4.699171 42 H 6.380135 3.221573 2.148080 13.023976 3.914669 43 H 3.348277 7.279873 8.623240 7.724594 5.746874 44 H 7.235156 2.096529 2.143890 12.302886 4.891476 45 H 4.094128 8.310517 9.963963 5.620194 7.047800 46 H 2.436317 6.033349 8.186740 5.638310 4.822930 47 H 5.827645 9.779004 11.618090 3.482617 8.843536 48 H 4.826863 7.952568 10.154567 3.483841 7.215677 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394550 5.859305 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855177 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431467 5.994564 5.374467 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535125 6.990656 5.288241 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638945 8.275039 6.577952 4.716045 27 C 5.190248 5.836597 7.009411 5.292762 4.106865 28 C 7.333150 7.781374 9.375356 7.636066 5.959616 29 C 6.548328 7.106764 8.274725 6.556236 5.488581 30 C 7.509684 7.990281 9.379764 7.630762 6.286760 31 C 8.881304 9.318997 10.677036 8.928588 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715431 1.085561 2.893358 4.193993 3.011096 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897702 2.124624 3.555821 4.884033 40 H 5.154904 5.039776 3.415740 5.647355 6.464768 41 H 5.585544 5.718327 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756031 6.230379 5.513558 43 H 4.933836 5.327189 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334661 6.777482 8.535787 6.905200 4.843903 46 H 4.534673 5.273761 6.173946 4.508212 3.698186 47 H 8.271243 8.664142 10.352614 8.618353 6.853760 48 H 7.007784 7.566756 8.529119 6.864904 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408041 4.183933 6.830070 4.136324 4.805882 22 C 6.629361 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884232 7.712988 1.466531 9.227955 9.081441 25 C 4.524542 4.140076 7.341906 5.119409 4.771194 26 C 9.088657 9.062317 2.503127 10.449568 10.429620 27 C 8.083609 7.493234 2.473752 9.371946 8.858382 28 C 10.279479 10.050054 3.768673 11.630496 11.427489 29 C 9.398926 8.655105 3.749947 10.668673 10.007283 30 C 10.423453 9.872595 4.258852 11.734935 11.240862 31 C 11.765862 11.086583 5.685746 13.061316 12.442741 32 H 2.761965 3.826882 4.305870 3.979018 4.792619 33 H 4.117499 4.453788 3.623424 5.440114 5.704457 34 H 2.948089 4.201562 4.643224 4.234827 5.203654 35 H 4.563076 3.784563 4.041442 5.579337 4.944271 36 H 3.389059 2.933426 5.317397 4.164085 3.785490 37 H 4.564712 4.566465 4.301985 5.517952 5.515590 38 H 3.951068 2.847705 4.891041 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348687 4.695143 7.058891 4.013354 5.210053 43 H 7.541535 8.249665 2.209994 8.886760 9.511146 44 H 5.392498 4.653831 8.080509 5.858779 5.166826 45 H 9.207569 9.450934 2.733346 10.575035 10.795979 46 H 7.326670 6.542214 2.658614 8.566883 7.892362 47 H 11.205722 11.074149 4.641507 12.567283 12.451737 48 H 9.739388 8.740302 4.614599 10.950952 10.054612 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761882 8.799300 0.000000 24 C 7.886282 2.532456 9.735852 0.000000 25 C 2.086434 7.654703 5.205127 8.112676 0.000000 26 C 8.909304 3.020018 11.032711 1.398887 9.209011 27 C 8.119649 3.764361 9.686122 1.398585 8.008336 28 C 9.988975 4.399600 12.127850 2.417356 10.085519 29 C 9.289129 4.943650 10.911631 2.417915 8.997963 30 C 10.165469 5.203435 12.077606 2.792527 9.993181 31 C 11.419144 6.606939 13.342025 4.219440 11.104230 32 H 4.767974 4.222394 4.826356 5.677431 5.908833 33 H 3.239565 3.778674 6.088962 4.650609 3.879576 34 H 2.642878 4.400804 5.188585 5.927333 4.126346 35 H 6.314422 4.843178 5.707563 4.821362 6.492529 36 H 5.973639 5.788564 4.300930 6.341781 6.424284 37 H 6.864324 4.693499 5.911395 5.330636 7.509960 38 H 3.744679 5.588617 5.044689 5.591324 3.222822 39 H 4.670506 7.182326 3.363508 7.316374 4.219311 40 H 4.586925 8.499825 2.156208 9.956160 5.816189 41 H 5.637989 9.353352 2.136689 9.739549 5.280766 42 H 1.077129 6.817869 4.894066 8.228495 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438334 44 H 3.127194 8.502540 5.730904 8.723104 1.077017 45 H 9.006353 2.722203 11.278179 2.156294 9.524900 46 H 7.535387 4.024989 8.783394 2.139035 7.321123 47 H 10.824898 5.058447 13.115066 3.397051 10.979410 48 H 9.656360 5.881785 11.060919 3.397835 9.150983 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447151 1.426914 32 H 6.799491 6.116270 8.060035 7.490505 8.366442 33 H 5.699342 4.992767 6.805592 6.224011 7.036302 34 H 6.921588 6.437991 8.156848 7.749742 8.526917 35 H 6.170794 4.572742 7.095830 5.753415 6.921181 36 H 7.649786 6.266586 8.689794 7.495013 8.626083 37 H 6.513930 5.464329 7.587811 6.704102 7.674493 38 H 6.889913 5.285954 7.752684 6.363154 7.526848 39 H 8.694261 6.918774 9.574093 7.988503 9.264280 40 H 11.120964 10.205867 12.350390 11.529933 12.542403 41 H 11.113010 9.383752 12.036152 10.452881 11.739907 42 H 9.186288 8.616965 10.345268 9.841842 10.648113 43 H 2.911302 4.307345 4.244286 5.305649 5.283324 44 H 9.822303 8.478704 10.597182 9.360016 10.388490 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353813 3.321063 0.000000 34 H 9.896313 2.563567 1.772995 0.000000 35 H 8.156644 3.051466 4.239088 4.683859 0.000000 36 H 9.894943 2.504062 4.717410 4.515151 1.770931 37 H 8.972047 2.479232 4.892863 4.822441 1.768374 38 H 8.698504 4.021748 2.540861 3.480893 3.450643 39 H 10.410071 4.273449 4.487584 4.651951 3.447231 40 H 13.895269 4.515573 6.118433 4.701898 6.463238 41 H 12.877278 5.761170 6.552451 6.205404 5.490120 42 H 11.948024 4.685823 3.632259 2.541239 6.706201 43 H 6.616600 5.156178 4.594614 5.160999 5.901276 44 H 11.411839 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863928 6.895701 6.655773 46 H 4.585742 5.542422 4.546509 5.975094 3.686233 47 H 2.666959 8.938337 7.671302 8.973344 8.122376 48 H 2.667270 8.012595 6.738425 8.308606 5.950986 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052691 4.603199 2.386699 0.000000 40 H 4.987672 6.187945 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208413 6.989261 4.556680 5.338018 4.228542 43 H 6.830615 5.666813 6.563641 8.233909 9.337642 44 H 7.101284 8.264536 3.740180 4.576370 6.584161 45 H 7.984618 6.762888 7.384471 9.194493 11.159273 46 H 5.409886 4.812755 4.422567 5.913476 9.450823 47 H 9.684519 8.516949 8.763526 10.624101 13.250554 48 H 7.715673 7.083160 6.482984 7.969881 11.868070 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392201 7.464404 0.000000 44 H 5.476644 4.155445 9.289773 0.000000 45 H 11.552512 9.163647 2.249083 10.215546 0.000000 46 H 8.370978 8.092528 4.774353 7.764048 4.281443 47 H 13.082159 11.136263 4.693236 11.498780 2.449257 48 H 10.394274 10.294818 6.323544 9.404082 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251993416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853784475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000621 -0.000003328 -0.000002151 2 9 0.000000392 -0.000003537 -0.000000921 3 9 0.000000141 -0.000000199 -0.000000687 4 8 -0.000000231 0.000001431 0.000000631 5 7 -0.000000470 -0.000001869 0.000002898 6 7 0.000000263 0.000000165 -0.000001337 7 7 -0.000001049 -0.000000250 0.000004087 8 7 -0.000001125 -0.000002197 0.000005012 9 7 -0.000000423 0.000005208 0.000000599 10 6 0.000000026 -0.000000346 -0.000000014 11 6 0.000000538 -0.000000631 -0.000001863 12 6 -0.000000231 -0.000001872 0.000001361 13 6 0.000000046 -0.000000296 -0.000000255 14 6 0.000000711 0.000001022 -0.000003191 15 6 0.000000415 -0.000001082 -0.000001781 16 6 0.000000328 -0.000001889 -0.000000589 17 6 -0.000000085 0.000001340 0.000000093 18 6 0.000000451 -0.000000568 -0.000001346 19 6 0.000000259 -0.000001917 -0.000000783 20 6 -0.000000018 0.000001416 -0.000000089 21 6 -0.000000684 -0.000003067 0.000003688 22 6 0.000000547 -0.000002495 -0.000001684 23 6 0.000000137 -0.000000211 -0.000000593 24 6 0.000000161 0.000000611 -0.000000914 25 6 -0.000001212 -0.000000661 0.000005324 26 6 0.000000202 -0.000000052 -0.000000989 27 6 -0.000000031 0.000002492 -0.000000445 28 6 0.000000065 0.000001102 -0.000000492 29 6 -0.000000249 0.000003685 -0.000000142 30 6 -0.000000155 0.000002988 -0.000000090 31 6 -0.000000131 0.000004256 0.000000191 32 1 0.000000692 -0.000001895 -0.000002491 33 1 -0.000000338 -0.000001674 0.000001685 34 1 -0.000000016 -0.000003293 0.000000777 35 1 0.000000517 0.000002256 -0.000002671 36 1 0.000000720 0.000001326 -0.000003318 37 1 0.000001045 0.000000736 -0.000004566 38 1 -0.000000525 0.000001425 0.000001926 39 1 -0.000000247 0.000002596 0.000000426 40 1 0.000000421 -0.000003183 -0.000001137 41 1 -0.000000169 0.000002693 0.000000135 42 1 -0.000000545 -0.000004446 0.000003178 43 1 0.000000595 -0.000003417 -0.000001653 44 1 -0.000001524 0.000000353 0.000006343 45 1 0.000000391 -0.000001500 -0.000001305 46 1 -0.000000040 0.000003025 -0.000000468 47 1 0.000000122 0.000000593 -0.000000611 48 1 -0.000000312 0.000005155 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006343 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000025 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 66 DE= 5.91D-12 DEPred=-3.41D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00126 0.00245 0.00326 0.00357 0.00626 Eigenvalues --- 0.00778 0.00983 0.01395 0.01455 0.01597 Eigenvalues --- 0.01708 0.01874 0.01952 0.02115 0.02124 Eigenvalues --- 0.02180 0.02186 0.02195 0.02227 0.02234 Eigenvalues --- 0.02238 0.02248 0.02257 0.02279 0.02285 Eigenvalues --- 0.02298 0.02316 0.02322 0.02334 0.02461 Eigenvalues --- 0.02525 0.02550 0.03223 0.03446 0.04049 Eigenvalues --- 0.04944 0.05194 0.05344 0.05533 0.05670 Eigenvalues --- 0.05749 0.05875 0.05977 0.06326 0.06583 Eigenvalues --- 0.07742 0.08154 0.08602 0.09281 0.12414 Eigenvalues --- 0.14861 0.15373 0.15575 0.15914 0.15984 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16010 Eigenvalues --- 0.16027 0.16060 0.16092 0.16790 0.17102 Eigenvalues --- 0.17935 0.19684 0.20439 0.22002 0.22072 Eigenvalues --- 0.22640 0.23049 0.23258 0.23906 0.24071 Eigenvalues --- 0.24207 0.24574 0.24735 0.25010 0.25058 Eigenvalues --- 0.25134 0.25889 0.26059 0.27228 0.27862 Eigenvalues --- 0.28833 0.29348 0.29873 0.30467 0.31760 Eigenvalues --- 0.33144 0.33672 0.34057 0.34818 0.34975 Eigenvalues --- 0.35017 0.35068 0.35277 0.35416 0.35792 Eigenvalues --- 0.35932 0.35941 0.35981 0.36039 0.36084 Eigenvalues --- 0.36165 0.36351 0.36497 0.36526 0.36625 Eigenvalues --- 0.37172 0.41471 0.42269 0.42969 0.43425 Eigenvalues --- 0.43658 0.44736 0.46090 0.46126 0.47053 Eigenvalues --- 0.47212 0.47471 0.48124 0.48311 0.48442 Eigenvalues --- 0.48658 0.49927 0.50362 0.50677 0.52569 Eigenvalues --- 0.53562 0.53762 0.56164 0.57442 0.61561 Eigenvalues --- 0.64787 0.65446 1.28303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.95326082D-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= 1.25964275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 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D121 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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=-8.888197D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570512 2.601820 2 9 0 -3.556454 -0.945754 1.733659 3 9 0 -6.924677 -0.955652 -1.506382 4 8 0 -0.782367 0.315543 -1.214386 5 7 0 -2.183186 1.986168 0.810096 6 7 0 1.563175 -1.044158 0.236813 7 7 0 -1.974620 2.727567 -0.298789 8 7 0 -3.796968 3.457338 0.804342 9 7 0 8.658701 0.774881 -1.744826 10 6 0 -1.502785 -0.184664 -0.115631 11 6 0 -0.864157 -1.546704 0.272598 12 6 0 -1.375815 0.813210 1.054990 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773674 -2.474251 -0.935798 15 6 0 0.491472 -1.365348 0.888589 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407586 -0.220039 -1.795905 18 6 0 2.655855 -0.935375 1.065365 19 6 0 -5.260858 -0.963151 0.138696 20 6 0 -4.734913 -0.405260 -2.157410 21 6 0 -3.278558 2.424596 1.443631 22 6 0 2.396176 -1.184066 2.385799 23 6 0 -5.638405 -0.773932 -1.178602 24 6 0 3.952384 -0.572936 0.483676 25 6 0 -2.967405 3.596912 -0.254034 26 6 0 5.120583 -0.540757 1.252545 27 6 0 4.028787 -0.250281 -0.875035 28 6 0 6.331267 -0.193766 0.685552 29 6 0 5.234911 0.097387 -1.453358 30 6 0 6.394918 0.127967 -0.674327 31 6 0 7.643807 0.485049 -1.264964 32 1 0 -1.519386 -1.987159 1.024909 33 1 0 -0.332467 1.112524 1.137378 34 1 0 -1.699285 0.378650 1.995718 35 1 0 -0.097710 -2.051131 -1.674385 36 1 0 -1.754212 -2.608778 -1.389377 37 1 0 -0.395093 -3.448622 -0.632402 38 1 0 -1.020620 1.253159 -1.304474 39 1 0 -2.679146 0.062818 -2.540887 40 1 0 -5.972219 -1.247819 0.898230 41 1 0 -5.068748 -0.268241 -3.174901 42 1 0 -3.646968 1.972247 2.349093 43 1 0 3.070680 -1.162177 3.224197 44 1 0 -3.088508 4.355633 -1.008781 45 1 0 5.089015 -0.794077 2.302679 46 1 0 3.126110 -0.275678 -1.466806 47 1 0 7.228939 -0.172646 1.286114 48 1 0 5.285614 0.346095 -2.503490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942339 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665461 3.075116 4.852499 7 N 5.854580 4.486239 6.287087 2.842120 1.350110 8 N 7.009107 4.506517 5.881879 4.799371 2.183729 9 N 9.329629 12.816805 15.680985 9.467108 11.204524 10 C 3.788359 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809190 12 C 3.544999 2.882661 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148032 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804039 2.978350 4.288661 16 C 5.208518 1.352435 3.580241 3.719489 3.281719 17 C 6.196504 3.606473 3.604841 2.741676 3.627361 18 C 2.533882 6.248160 9.919722 4.310851 5.658346 19 C 6.518449 2.334353 2.339794 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586538 21 C 5.786241 3.394202 5.781249 4.212378 1.339189 22 C 1.710787 5.992986 10.103443 5.031232 5.788245 23 C 7.460360 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621293 11.064234 5.107904 6.655883 25 C 6.973538 4.993368 6.160700 4.057592 2.083716 26 C 4.694501 8.699797 12.364147 6.454752 7.741198 27 C 4.962212 8.051389 10.994296 4.856184 6.813955 28 C 6.065377 9.971512 13.457530 7.380579 8.789967 29 C 6.276754 9.409215 12.205216 6.025972 7.982411 30 C 6.749416 10.294711 13.389479 7.200019 8.901701 31 C 8.172471 11.682670 14.641538 8.428031 10.155245 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240577 3.871196 7.397572 2.523566 2.072565 34 H 3.183489 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979913 6.916341 2.506292 5.178961 36 H 4.821519 3.970778 5.429570 3.086544 5.112262 37 H 3.909509 4.675126 7.043736 3.828528 5.900425 38 H 5.132734 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749472 5.411934 42 H 5.647361 2.983569 5.846423 4.863022 2.123997 43 H 2.443171 6.796135 11.060208 6.060582 6.583545 44 H 7.927244 5.987041 6.570659 4.656489 3.121263 45 H 4.424296 8.665503 12.604121 6.933552 7.927324 46 H 4.889412 7.439667 10.073840 3.960991 6.203938 47 H 6.763422 10.822325 14.447699 8.406656 9.668256 48 H 7.096961 9.889614 12.319902 6.203476 8.333826 6 7 8 9 10 6 N 0.000000 7 N 5.198921 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907407 12.993750 0.000000 10 C 3.203601 2.955887 4.401569 10.335899 0.000000 11 C 2.479068 4.452977 5.824481 10.007227 1.553615 12 C 3.571680 2.419928 3.593915 10.417868 1.543447 13 C 4.634501 3.282762 4.147009 11.753351 1.526402 14 C 2.980108 5.376520 6.881290 10.009051 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073997 4.243042 12.870089 2.558148 17 C 5.433193 3.603211 4.520620 12.107344 2.540244 18 C 1.375602 6.059650 7.810441 6.845168 4.387779 19 C 6.825219 4.961064 4.703912 14.153535 3.846275 20 C 6.768044 4.570372 4.956953 13.451835 3.829383 21 C 6.077092 2.197288 1.320604 12.465391 3.520356 22 C 2.309027 6.450716 7.899283 7.753629 4.738972 23 C 7.344330 5.143724 5.022610 14.391896 4.310510 24 C 2.447715 6.828978 8.740618 5.378871 5.501708 25 C 6.504355 1.320374 1.351967 12.056230 4.057658 26 C 3.733668 7.964325 9.783066 4.820105 6.772571 27 C 2.818810 6.726108 8.820952 4.821162 5.583842 28 C 4.864075 8.859507 10.766885 3.501709 7.874919 29 C 4.200173 7.760684 9.897542 3.502326 6.875000 30 C 5.054680 8.772007 10.823387 2.586346 7.923609 31 C 6.447316 9.923533 12.000328 1.159432 9.242815 32 H 3.318514 4.918136 5.905809 10.903842 2.133096 33 H 3.009278 2.714333 4.196646 9.447868 2.149971 34 H 3.970110 3.295145 3.911263 11.019825 2.194021 35 H 2.724925 5.315168 7.083208 9.201416 2.808496 36 H 4.012180 5.451105 6.766315 10.954646 2.749904 37 H 3.220527 6.383691 7.831301 10.052197 3.485320 38 H 3.785397 2.023709 4.124757 9.701130 1.926958 39 H 5.190212 3.553062 4.895186 11.388043 2.706831 40 H 7.567108 5.763450 5.184499 15.004696 4.704684 41 H 7.498283 5.178853 5.597476 13.841101 4.699171 42 H 6.380127 3.221573 2.148080 13.023953 3.914671 43 H 3.348277 7.279875 8.623237 7.724595 5.746875 44 H 7.235151 2.096529 2.143890 12.302864 4.891475 45 H 4.094129 8.310508 9.963948 5.620195 7.047797 46 H 2.436317 6.033340 8.186729 5.638310 4.822927 47 H 5.827645 9.778990 11.618069 3.482617 8.843531 48 H 4.826863 7.952553 10.154550 3.483841 7.215673 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394544 5.859303 4.258457 2.213747 19 C 4.437279 4.369051 2.443102 4.855181 5.814930 20 C 4.710689 4.804968 2.431594 4.632978 6.124948 21 C 4.792898 2.523497 3.431471 5.994567 5.374465 22 C 3.902165 4.470803 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159036 6.496033 24 C 4.918521 5.535116 6.990654 5.288244 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147304 6.638934 8.275036 6.577956 4.716045 27 C 5.190248 5.836586 7.009410 5.292766 4.106865 28 C 7.333151 7.781362 9.375353 7.636070 5.959616 29 C 6.548328 7.106752 8.274723 6.556240 5.488581 30 C 7.509684 7.990268 9.379762 7.630767 6.286761 31 C 8.881304 9.318984 10.677033 8.928594 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753730 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884034 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585544 5.718327 3.413964 5.322380 6.973639 42 H 4.943570 2.859406 3.756036 6.230383 5.513556 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334661 6.777472 8.535784 6.905204 4.843903 46 H 4.534674 5.273752 6.173945 4.508215 3.698186 47 H 8.271243 8.664129 10.352610 8.618358 6.853760 48 H 7.007784 7.566744 8.529117 6.864909 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408044 4.183938 6.830062 4.136327 4.805887 22 C 6.629358 7.218009 1.368512 7.983010 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712988 1.466531 9.227952 9.081442 25 C 4.524542 4.140077 7.341900 5.119409 4.771195 26 C 9.088653 9.062316 2.503127 10.449564 10.429619 27 C 8.083607 7.493235 2.473752 9.371944 8.858383 28 C 10.279474 10.050054 3.768673 11.630493 11.427489 29 C 9.398923 8.655106 3.749947 10.668671 10.007285 30 C 10.423450 9.872595 4.258852 11.734933 11.240863 31 C 11.765858 11.086583 5.685746 13.061314 12.442742 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623416 5.440114 5.704457 34 H 2.948088 4.201562 4.643216 4.234827 5.203655 35 H 4.563080 3.784567 4.041444 5.579342 4.944275 36 H 3.389064 2.933426 5.317398 4.164091 3.785492 37 H 4.564715 4.566466 4.301988 5.517955 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348692 4.695149 7.058881 4.013360 5.210060 43 H 7.541532 8.249665 2.209994 8.886757 9.511146 44 H 5.392497 4.653832 8.080504 5.858778 5.166827 45 H 9.207564 9.450934 2.733346 10.575031 10.795978 46 H 7.326668 6.542216 2.658614 8.566883 7.892364 47 H 11.205717 11.074148 4.641507 12.567279 12.451736 48 H 9.739386 8.740303 4.614599 10.950951 10.054614 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761887 8.799298 0.000000 24 C 7.886269 2.532456 9.735851 0.000000 25 C 2.086434 7.654703 5.205127 8.112666 0.000000 26 C 8.909288 3.020018 11.032709 1.398887 9.208998 27 C 8.119635 3.764361 9.686123 1.398585 8.008324 28 C 9.988956 4.399600 12.127848 2.417356 10.085503 29 C 9.289112 4.943650 10.911631 2.417915 8.997947 30 C 10.165450 5.203435 12.077606 2.792527 9.993164 31 C 11.419123 6.606939 13.342025 4.219440 11.104211 32 H 4.767976 4.222393 4.826354 5.677431 5.908833 33 H 3.239564 3.778673 6.088962 4.650597 3.879577 34 H 2.642877 4.400800 5.188585 5.927322 4.126346 35 H 6.314424 4.843177 5.707568 4.821364 6.492530 36 H 5.973644 5.788564 4.300935 6.341783 6.424285 37 H 6.864326 4.693499 5.911398 5.330643 7.509961 38 H 3.744680 5.588620 5.044688 5.591321 3.222822 39 H 4.670510 7.182328 3.363508 7.316376 4.219314 40 H 4.586928 8.499821 2.156208 9.956157 5.816188 41 H 5.637995 9.353353 2.136689 9.739551 5.280769 42 H 1.077129 6.817863 4.894073 8.228481 3.142867 43 H 7.506543 1.076265 9.766449 2.938547 8.438335 44 H 3.127194 8.502541 5.730904 8.723095 1.077017 45 H 9.006337 2.722202 11.278177 2.156294 9.524888 46 H 7.535376 4.024989 8.783396 2.139035 7.321113 47 H 10.824878 5.058447 13.115065 3.397051 10.979393 48 H 9.656343 5.881785 11.060921 3.397835 9.150967 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490506 8.366443 33 H 5.699329 4.992753 6.805578 6.223995 7.036286 34 H 6.921576 6.437980 8.156835 7.749730 8.526904 35 H 6.170797 4.572746 7.095834 5.753420 6.921185 36 H 7.649789 6.266589 8.689798 7.495016 8.626087 37 H 6.513938 5.464336 7.587820 6.704110 7.674503 38 H 6.889910 5.285950 7.752679 6.363148 7.526841 39 H 8.694262 6.918776 9.574094 7.988505 9.264282 40 H 11.120959 10.205865 12.350386 11.529931 12.542400 41 H 11.113011 9.383755 12.036153 10.452884 11.739910 42 H 9.186270 8.616951 10.345248 9.841825 10.648094 43 H 2.911301 4.307345 4.244286 5.305650 5.283324 44 H 9.822291 8.478692 10.597167 9.360001 10.388473 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353796 3.321064 0.000000 34 H 9.896299 2.563569 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683859 0.000000 36 H 9.894948 2.504063 4.717408 4.515153 1.770931 37 H 8.972057 2.479232 4.892862 4.822441 1.768374 38 H 8.698497 4.021748 2.540861 3.480893 3.450642 39 H 10.410072 4.273447 4.487585 4.651952 3.447233 40 H 13.895265 4.515572 6.118433 4.701898 6.463243 41 H 12.877281 5.761168 6.552452 6.205404 5.490124 42 H 11.948002 4.685826 3.632258 2.541239 6.706205 43 H 6.616600 5.156178 4.594615 5.160996 5.901275 44 H 11.411820 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835723 5.863917 6.895689 6.655776 46 H 4.585742 5.542422 4.546497 5.975086 3.686237 47 H 2.666960 8.938338 7.671287 8.973330 8.122380 48 H 2.667270 8.012596 6.738410 8.308594 5.950990 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052688 4.603197 2.386699 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208419 6.989265 4.556681 5.338023 4.228548 43 H 6.830615 5.666813 6.563646 8.233911 9.337638 44 H 7.101283 8.264535 3.740179 4.576372 6.584159 45 H 7.984621 6.762895 7.384468 9.194494 11.159268 46 H 5.409888 4.812761 4.422563 5.913478 9.450822 47 H 9.684524 8.516959 8.763521 10.624101 13.250549 48 H 7.715677 7.083168 6.482977 7.969883 11.868069 41 42 43 44 45 41 H 0.000000 42 H 6.128274 0.000000 43 H 10.392202 7.464397 0.000000 44 H 5.476645 4.155445 9.289775 0.000000 45 H 11.552512 9.163630 2.249081 10.215535 0.000000 46 H 8.370982 8.092517 4.774354 7.764039 4.281443 47 H 13.082160 11.136241 4.693235 11.498764 2.449257 48 H 10.394277 10.294802 6.323544 9.404066 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254166295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855957376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2216 2024. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 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 0.000000624 -0.000003323 -0.000002097 2 9 0.000000395 -0.000003547 -0.000000911 3 9 0.000000167 -0.000000203 -0.000000685 4 8 -0.000000247 0.000001426 0.000000632 5 7 -0.000000531 -0.000001789 0.000002872 6 7 0.000000231 0.000000142 -0.000001381 7 7 -0.000000994 -0.000000161 0.000004078 8 7 -0.000001137 -0.000002284 0.000005070 9 7 -0.000000393 0.000005200 0.000000584 10 6 0.000000022 -0.000000318 -0.000000027 11 6 0.000000581 -0.000000698 -0.000001854 12 6 -0.000000207 -0.000001910 0.000001356 13 6 0.000000073 -0.000000288 -0.000000256 14 6 0.000000698 0.000001034 -0.000003193 15 6 0.000000476 -0.000001032 -0.000001779 16 6 0.000000310 -0.000001885 -0.000000603 17 6 -0.000000105 0.000001350 0.000000078 18 6 0.000000424 -0.000000591 -0.000001375 19 6 0.000000250 -0.000001926 -0.000000793 20 6 -0.000000019 0.000001415 -0.000000070 21 6 -0.000000787 -0.000003091 0.000003767 22 6 0.000000519 -0.000002468 -0.000001637 23 6 0.000000146 -0.000000214 -0.000000588 24 6 0.000000188 0.000000621 -0.000000917 25 6 -0.000001139 -0.000000713 0.000005273 26 6 0.000000207 -0.000000049 -0.000000982 27 6 -0.000000014 0.000002504 -0.000000459 28 6 0.000000073 0.000001099 -0.000000535 29 6 -0.000000193 0.000003699 -0.000000124 30 6 -0.000000122 0.000002992 -0.000000133 31 6 -0.000000282 0.000004229 0.000000259 32 1 0.000000690 -0.000001901 -0.000002499 33 1 -0.000000327 -0.000001672 0.000001687 34 1 -0.000000026 -0.000003289 0.000000790 35 1 0.000000512 0.000002253 -0.000002668 36 1 0.000000718 0.000001326 -0.000003317 37 1 0.000001042 0.000000738 -0.000004564 38 1 -0.000000530 0.000001437 0.000001924 39 1 -0.000000241 0.000002610 0.000000427 40 1 0.000000431 -0.000003188 -0.000001142 41 1 -0.000000170 0.000002694 0.000000140 42 1 -0.000000529 -0.000004431 0.000003125 43 1 0.000000583 -0.000003424 -0.000001651 44 1 -0.000001525 0.000000371 0.000006334 45 1 0.000000395 -0.000001506 -0.000001316 46 1 -0.000000043 0.000003034 -0.000000464 47 1 0.000000121 0.000000580 -0.000000614 48 1 -0.000000316 0.000005150 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000001891 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 0.000000027 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 67 Trust test= 0.00D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00125 0.00235 0.00322 0.00343 0.00624 Eigenvalues --- 0.00789 0.00983 0.01401 0.01456 0.01596 Eigenvalues --- 0.01707 0.01874 0.01950 0.02116 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02257 0.02279 0.02285 Eigenvalues --- 0.02298 0.02316 0.02322 0.02334 0.02464 Eigenvalues --- 0.02525 0.02550 0.03227 0.03443 0.04049 Eigenvalues --- 0.04943 0.05201 0.05349 0.05539 0.05671 Eigenvalues --- 0.05751 0.05901 0.05986 0.06337 0.06624 Eigenvalues --- 0.07738 0.08154 0.08606 0.09284 0.12460 Eigenvalues --- 0.14902 0.15375 0.15578 0.15928 0.15983 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16011 Eigenvalues --- 0.16027 0.16061 0.16093 0.16804 0.17115 Eigenvalues --- 0.17935 0.19675 0.20393 0.22025 0.22076 Eigenvalues --- 0.22637 0.23064 0.23275 0.23905 0.24077 Eigenvalues --- 0.24241 0.24580 0.24738 0.25008 0.25056 Eigenvalues --- 0.25128 0.25889 0.26116 0.27238 0.27867 Eigenvalues --- 0.28853 0.29400 0.29884 0.30479 0.31742 Eigenvalues --- 0.33165 0.33678 0.34111 0.34814 0.34975 Eigenvalues --- 0.35016 0.35066 0.35286 0.35415 0.35799 Eigenvalues --- 0.35932 0.35941 0.35982 0.36040 0.36085 Eigenvalues --- 0.36171 0.36343 0.36497 0.36530 0.36624 Eigenvalues --- 0.37284 0.41453 0.42252 0.42972 0.43459 Eigenvalues --- 0.43685 0.44761 0.46097 0.46150 0.47084 Eigenvalues --- 0.47215 0.47471 0.48125 0.48338 0.48439 Eigenvalues --- 0.48670 0.49982 0.50376 0.50855 0.52522 Eigenvalues --- 0.53559 0.53787 0.56192 0.57463 0.61542 Eigenvalues --- 0.64727 0.65459 1.28311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.36221049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24884134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 -0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 -0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00001 -0.00001 -1.01276 D11 1.06231 -0.00000 0.00000 -0.00001 -0.00001 1.06230 D12 3.13015 -0.00000 0.00000 -0.00001 -0.00001 3.13014 D13 1.96866 -0.00000 0.00000 -0.00001 -0.00001 1.96864 D14 -2.23947 -0.00000 0.00000 -0.00001 -0.00001 -2.23948 D15 -0.17163 -0.00000 0.00000 -0.00001 -0.00001 -0.17164 D16 -0.02124 0.00000 0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 0.00000 0.00000 3.12625 D18 -3.01556 0.00000 0.00000 0.00000 0.00000 -3.01556 D19 0.13193 -0.00000 0.00000 0.00001 0.00001 0.13194 D20 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D21 3.13062 0.00000 0.00000 0.00000 0.00000 3.13063 D22 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 0.00000 0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 -0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92047 -0.00000 0.00000 -0.00001 -0.00001 -0.92048 D31 1.23290 -0.00000 0.00000 -0.00001 -0.00001 1.23289 D32 -3.00053 0.00000 0.00000 -0.00001 -0.00001 -3.00054 D33 -2.98168 -0.00000 0.00000 -0.00001 -0.00001 -2.98169 D34 -0.82831 -0.00000 0.00000 -0.00001 -0.00001 -0.82832 D35 1.22144 -0.00000 0.00000 -0.00001 -0.00001 1.22143 D36 1.17438 -0.00000 0.00000 -0.00001 -0.00001 1.17437 D37 -2.95544 -0.00000 0.00000 -0.00001 -0.00001 -2.95545 D38 -0.90568 -0.00000 0.00000 -0.00001 -0.00001 -0.90569 D39 1.28834 -0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 -0.00000 0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 -0.00000 0.00000 -0.00000 -0.00000 0.10362 D50 1.18571 -0.00000 0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 0.00000 -0.00000 -0.00000 -1.95551 D52 -0.93555 -0.00000 0.00000 -0.00000 -0.00000 -0.93555 D53 2.20641 -0.00000 0.00000 -0.00000 -0.00000 2.20641 D54 1.12704 0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97208 0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 -0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D59 1.04899 -0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 -0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 -0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84715 0.00000 0.00000 -0.00001 -0.00001 1.84714 D64 -1.28747 -0.00000 0.00000 -0.00001 -0.00001 -1.28748 D65 -2.27402 -0.00000 0.00000 -0.00001 -0.00001 -2.27404 D66 0.87454 -0.00000 0.00000 -0.00001 -0.00001 0.87453 D67 -0.18418 -0.00000 0.00000 -0.00001 -0.00001 -0.18419 D68 2.96438 -0.00000 0.00000 -0.00001 -0.00001 2.96437 D69 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D70 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D71 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D72 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D73 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D74 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D75 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D76 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13407 D77 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D78 -0.00262 0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D82 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13840 D87 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05888 0.00000 0.00000 0.00003 0.00003 -3.05885 D90 0.08252 0.00000 0.00000 0.00002 0.00002 0.08255 D91 0.08575 0.00000 0.00000 0.00003 0.00003 0.08577 D92 -3.05604 0.00000 0.00000 0.00002 0.00002 -3.05602 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.204985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743672 -1.570475 2.601834 2 9 0 -3.556463 -0.945768 1.733654 3 9 0 -6.924663 -0.955675 -1.506412 4 8 0 -0.782363 0.315560 -1.214367 5 7 0 -2.183207 1.986172 0.810107 6 7 0 1.563180 -1.044150 0.236820 7 7 0 -1.974630 2.727580 -0.298770 8 7 0 -3.797005 3.457326 0.804333 9 7 0 8.658709 0.774836 -1.744852 10 6 0 -1.502786 -0.184654 -0.115618 11 6 0 -0.864153 -1.546691 0.272612 12 6 0 -1.375832 0.813218 1.055006 13 6 0 -2.968338 -0.395537 -0.486548 14 6 0 -0.773667 -2.474239 -0.935783 15 6 0 0.491477 -1.365329 0.888601 16 6 0 -3.929330 -0.768464 0.445781 17 6 0 -3.407575 -0.220032 -1.795906 18 6 0 2.655861 -0.935362 1.065370 19 6 0 -5.260855 -0.963170 0.138678 20 6 0 -4.734899 -0.405261 -2.157421 21 6 0 -3.278595 2.424586 1.443625 22 6 0 2.396183 -1.184037 2.385807 23 6 0 -5.638394 -0.773947 -1.178622 24 6 0 3.952390 -0.572935 0.483674 25 6 0 -2.967425 3.596914 -0.254028 26 6 0 5.120596 -0.540781 1.252533 27 6 0 4.028787 -0.250267 -0.875034 28 6 0 6.331280 -0.193802 0.685534 29 6 0 5.234912 0.097390 -1.453364 30 6 0 6.394925 0.127945 -0.674341 31 6 0 7.643814 0.485014 -1.264985 32 1 0 -1.519380 -1.987148 1.024924 33 1 0 -0.332486 1.112539 1.137404 34 1 0 -1.699308 0.378655 1.995730 35 1 0 -0.097708 -2.051115 -1.674373 36 1 0 -1.754205 -2.608772 -1.389360 37 1 0 -0.395079 -3.448607 -0.632387 38 1 0 -1.020619 1.253175 -1.304453 39 1 0 -2.679132 0.062835 -2.540880 40 1 0 -5.972219 -1.247848 0.898205 41 1 0 -5.068727 -0.268239 -3.174913 42 1 0 -3.647017 1.972229 2.349078 43 1 0 3.070688 -1.162139 3.224203 44 1 0 -3.088522 4.355638 -1.008773 45 1 0 5.089033 -0.794115 2.302665 46 1 0 3.126105 -0.275645 -1.466798 47 1 0 7.228959 -0.172703 1.286088 48 1 0 5.285609 0.346108 -2.503494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431158 0.000000 3 F 8.721183 4.673638 0.000000 4 O 4.522091 4.239977 6.279265 0.000000 5 N 4.942333 3.366756 6.041699 2.975198 0.000000 6 N 2.557715 5.334879 8.665458 3.075114 4.852518 7 N 5.854566 4.486249 6.287097 2.842121 1.350110 8 N 7.009105 4.506521 5.881867 4.799365 2.183729 9 N 9.329629 12.816822 15.680976 9.467112 11.204566 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121584 6.343817 2.384487 3.809190 12 C 3.544992 2.882663 6.362340 2.397900 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823169 14 C 3.953966 4.148020 6.361321 2.803688 4.993016 15 C 1.743805 4.156436 7.804040 2.978344 4.288666 16 C 5.208526 1.352435 3.580241 3.719489 3.281722 17 C 6.196505 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248174 9.919723 4.310845 5.658365 19 C 6.518459 2.334353 2.339794 4.850028 4.315247 20 C 7.350032 4.101380 2.349859 4.126920 4.586535 21 C 5.786243 3.394203 5.781236 4.212373 1.339189 22 C 1.710787 5.993002 10.103449 5.031222 5.788253 23 C 7.460367 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621308 11.064232 5.107902 6.655911 25 C 6.973529 4.993376 6.160703 4.057589 2.083716 26 C 4.694502 8.699819 12.364149 6.454754 7.741239 27 C 4.962212 8.051397 10.994285 4.856179 6.813974 28 C 6.065377 9.971534 13.457530 7.380583 8.790012 29 C 6.276754 9.409226 12.205204 6.025970 7.982436 30 C 6.749415 10.294728 13.389473 7.200020 8.901738 31 C 8.172471 11.682687 14.641530 8.428033 10.155286 32 H 2.789564 2.395095 6.057119 3.295464 4.034116 33 H 3.240562 3.871197 7.397572 2.523567 2.072565 34 H 3.183492 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979902 6.916322 2.506294 5.178961 36 H 4.821523 3.970759 5.429555 3.086555 5.112261 37 H 3.909517 4.675116 7.043728 3.828530 5.900425 38 H 5.132719 4.527245 6.306944 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328356 3.895418 40 H 6.936112 2.573928 2.602825 5.817371 4.982295 41 H 8.297627 5.180735 2.588621 4.749471 5.411930 42 H 5.647370 2.983563 5.846400 4.863016 2.123997 43 H 2.443171 6.796153 11.060217 6.060570 6.583551 44 H 7.927233 5.987051 6.570667 4.656486 3.121264 45 H 4.424296 8.665528 12.604129 6.933555 7.927371 46 H 4.889411 7.439669 10.073824 3.960981 6.203943 47 H 6.763423 10.822350 14.447702 8.406661 9.668307 48 H 7.096961 9.889621 12.319884 6.203472 8.333845 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022603 2.251759 0.000000 9 N 7.588299 10.907441 12.993803 0.000000 10 C 3.203607 2.955890 4.401564 10.335909 0.000000 11 C 2.479067 4.452980 5.824478 10.007225 1.553616 12 C 3.571700 2.419928 3.593915 10.417903 1.543447 13 C 4.634502 3.282769 4.147001 11.753354 1.526401 14 C 2.980101 5.376524 6.881282 10.009036 2.538993 15 C 1.294806 4.923762 6.454160 8.844155 2.525774 16 C 5.503393 4.074007 4.243038 12.870097 2.558147 17 C 5.433190 3.603215 4.520604 12.107337 2.540244 18 C 1.375602 6.059658 7.810463 6.845168 4.387783 19 C 6.825221 4.961076 4.703907 14.153538 3.846275 20 C 6.768040 4.570378 4.956935 13.451824 3.829383 21 C 6.077113 2.197288 1.320604 12.465445 3.520351 22 C 2.309027 6.450713 7.899297 7.753629 4.738972 23 C 7.344328 5.143734 5.022598 14.391891 4.310510 24 C 2.447715 6.828996 8.740650 5.378871 5.501715 25 C 6.504367 1.320374 1.351967 12.056272 4.057657 26 C 3.733667 7.964355 9.783116 4.820105 6.772582 27 C 2.818810 6.726118 8.820972 4.821162 5.583845 28 C 4.864074 8.859541 10.766941 3.501709 7.874931 29 C 4.200173 7.760700 9.897570 3.502327 6.875005 30 C 5.054679 8.772035 10.823433 2.586346 7.923618 31 C 6.447316 9.923564 12.000378 1.159432 9.242824 32 H 3.318513 4.918138 5.905806 10.903839 2.133096 33 H 3.009304 2.714330 4.196648 9.447912 2.149972 34 H 3.970134 3.295145 3.911263 11.019866 2.194021 35 H 2.724919 5.315171 7.083199 9.201403 2.808494 36 H 4.012175 5.451112 6.766304 10.954633 2.749905 37 H 3.220514 6.383695 7.831295 10.052170 3.485320 38 H 3.785399 2.023710 4.124752 9.701142 1.926958 39 H 5.190207 3.553061 4.895167 11.388031 2.706831 40 H 7.567111 5.763462 5.184499 15.004702 4.704684 41 H 7.498277 5.178858 5.597456 13.841084 4.699171 42 H 6.380151 3.221573 2.148081 13.024013 3.914664 43 H 3.348277 7.279868 8.623250 7.724595 5.746874 44 H 7.235160 2.096529 2.143890 12.302902 4.891475 45 H 4.094127 8.310543 9.964007 5.620195 7.047810 46 H 2.436319 6.033336 8.186731 5.638310 4.822924 47 H 5.827644 9.779031 11.618136 3.482617 8.843545 48 H 4.826864 7.952564 10.154569 3.483842 7.215675 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515765 2.524589 0.000000 14 C 1.526025 3.890144 3.056043 0.000000 15 C 1.500022 2.874126 3.847317 2.481662 0.000000 16 C 3.167165 3.064837 1.389899 3.844034 4.482842 17 C 3.536635 3.650108 1.392175 3.571937 4.870410 18 C 3.659601 4.394563 5.859306 4.258452 2.213747 19 C 4.437277 4.369052 2.443102 4.855168 5.814932 20 C 4.710690 4.804967 2.431594 4.632972 6.124947 21 C 4.792895 2.523498 3.431460 5.994559 5.374472 22 C 3.902166 4.470811 6.135979 4.769227 2.429485 23 C 5.049415 5.067309 2.784126 5.159025 6.496034 24 C 4.918520 5.535142 6.990657 5.288235 3.573483 25 C 5.581916 3.463482 3.999216 6.491245 6.155767 26 C 6.147302 6.638969 8.275044 6.577942 4.716044 27 C 5.190248 5.836606 7.009407 5.292760 4.106865 28 C 7.333149 7.781400 9.375360 7.636055 5.959616 29 C 6.548327 7.106776 8.274721 6.556232 5.488581 30 C 7.509682 7.990301 9.379765 7.630754 6.286760 31 C 8.881303 9.319018 10.677037 8.928580 7.695300 32 H 1.090549 2.804204 2.630067 2.153536 2.109215 33 H 2.846408 1.088555 3.443723 4.166260 2.623099 34 H 2.715433 1.085561 2.893357 4.193994 3.011104 35 H 2.152355 4.157826 3.520282 1.086954 2.717771 36 H 2.163876 4.222334 2.680970 1.088709 3.431959 37 H 2.157855 4.687465 3.995519 1.088472 2.727533 38 H 3.217277 2.426270 2.679707 3.753734 3.735303 39 H 3.714898 3.897700 2.124624 3.555823 4.884031 40 H 5.154902 5.039777 3.415740 5.647344 6.464771 41 H 5.585545 5.718325 3.413964 5.322376 6.973638 42 H 4.943565 2.859407 3.756021 6.230371 5.513566 43 H 4.933837 5.327194 7.129319 5.814306 3.485492 44 H 6.436401 4.443110 4.781299 7.211872 7.010412 45 H 6.334659 6.777511 8.535795 6.905187 4.843902 46 H 4.534673 5.273761 6.173937 4.508216 3.698186 47 H 8.271241 8.664171 10.352620 8.618340 6.853759 48 H 7.007783 7.566763 8.529112 6.864903 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616380 6.742689 0.000000 19 C 1.380283 2.780200 7.970817 0.000000 20 C 2.749094 1.388089 8.080266 2.420736 0.000000 21 C 3.408037 4.183921 6.830088 4.136319 4.805869 22 C 6.629367 7.218007 1.368512 7.983019 8.491156 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884237 7.712984 1.466531 9.227957 9.081436 25 C 4.524547 4.140072 7.341913 5.119415 4.771192 26 C 9.088666 9.062316 2.503127 10.449575 10.429618 27 C 8.083608 7.493224 2.473752 9.371942 8.858370 28 C 10.279487 10.050052 3.768673 11.630502 11.427486 29 C 9.398924 8.655095 3.749946 10.668669 10.007271 30 C 10.423457 9.872588 4.258851 11.734936 11.240854 31 C 11.765866 11.086576 5.685746 13.061317 12.442731 32 H 2.761966 3.826887 4.305871 3.979020 4.792624 33 H 4.117500 4.453788 3.623439 5.440114 5.704456 34 H 2.948088 4.201560 4.643243 4.234827 5.203652 35 H 4.563066 3.784555 4.041440 5.579325 4.944260 36 H 3.389047 2.933427 5.317394 4.164072 3.785487 37 H 4.564706 4.566466 4.301977 5.517945 5.515589 38 H 3.951069 2.847705 4.891038 4.997441 4.156181 39 H 3.342784 1.079644 6.516409 3.859794 2.142973 40 H 2.146600 3.859021 8.635355 1.078871 3.402612 41 H 3.828561 2.159493 8.837098 3.391125 1.079587 42 H 3.348677 4.695128 7.058913 4.013342 5.210036 43 H 7.541543 8.249664 2.209994 8.886769 9.511147 44 H 5.392505 4.653829 8.080512 5.858788 5.166827 45 H 9.207581 9.450937 2.733346 10.575046 10.795981 46 H 7.326663 6.542200 2.658614 8.566874 7.892346 47 H 11.205733 11.074149 4.641507 12.567292 12.451735 48 H 9.739384 8.740289 4.614599 10.950944 10.054595 21 22 23 24 25 21 C 0.000000 22 C 6.790653 0.000000 23 C 4.761873 8.799304 0.000000 24 C 7.886305 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205129 8.112688 0.000000 26 C 8.909340 3.020019 11.032713 1.398886 9.209036 27 C 8.119659 3.764360 9.686114 1.398585 8.008336 28 C 9.989013 4.399600 12.127850 2.417355 10.085546 29 C 9.289144 4.943649 10.911622 2.417915 8.997967 30 C 10.165497 5.203435 12.077602 2.792527 9.993198 31 C 11.419174 6.606939 13.342020 4.219440 11.104249 32 H 4.767971 4.222395 4.826360 5.677430 5.908833 33 H 3.239567 3.778678 6.088962 4.650630 3.879575 34 H 2.642878 4.400819 5.188584 5.927354 4.126346 35 H 6.314417 4.843178 5.707550 4.821357 6.492526 36 H 5.973630 5.788564 4.300920 6.341776 6.424284 37 H 6.864320 4.693497 5.911390 5.330625 7.509959 38 H 3.744675 5.588609 5.044691 5.591324 3.222818 39 H 4.670493 7.182322 3.363508 7.316367 4.219303 40 H 4.586923 8.499834 2.156208 9.956165 5.816197 41 H 5.637976 9.353351 2.136689 9.739541 5.280762 42 H 1.077129 6.817890 4.894050 8.228522 3.142867 43 H 7.506561 1.076265 9.766457 2.938547 8.438335 44 H 3.127194 8.502538 5.730910 8.723112 1.077017 45 H 9.006397 2.722204 11.278185 2.156294 9.524932 46 H 7.535383 4.024987 8.783381 2.139035 7.321109 47 H 10.824944 5.058448 13.115070 3.397051 10.979445 48 H 9.656366 5.881784 11.060906 3.397835 9.150978 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116269 8.060033 7.490505 8.366441 33 H 5.699372 4.992781 6.805623 6.224028 7.036328 34 H 6.921618 6.438005 8.156878 7.749759 8.526942 35 H 6.170785 4.572741 7.095820 5.753412 6.921173 36 H 7.649777 6.266584 8.689784 7.495009 8.626076 37 H 6.513912 5.464325 7.587791 6.704094 7.674479 38 H 6.889919 5.285948 7.752691 6.363150 7.526850 39 H 8.694257 6.918761 9.574087 7.988490 9.264271 40 H 11.120973 10.205865 12.350399 11.529932 12.542406 41 H 11.113005 9.383738 12.036144 10.452865 11.739895 42 H 9.186330 8.616981 10.345312 9.841861 10.648147 43 H 2.911304 4.307344 4.244288 5.305649 5.283324 44 H 9.822324 8.478699 10.597205 9.360015 10.388503 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763165 0.000000 33 H 8.353839 3.321059 0.000000 34 H 9.896338 2.563564 1.772995 0.000000 35 H 8.156636 3.051466 4.239095 4.683862 0.000000 36 H 9.894936 2.504061 4.717412 4.515148 1.770931 37 H 8.972032 2.479233 4.892866 4.822442 1.768374 38 H 8.698507 4.021748 2.540860 3.480893 3.450644 39 H 10.410061 4.273455 4.487583 4.651949 3.447226 40 H 13.895272 4.515574 6.118434 4.701898 6.463225 41 H 12.877264 5.761176 6.552450 6.205402 5.490109 42 H 11.948059 4.685818 3.632262 2.541240 6.706195 43 H 6.616601 5.156180 4.594615 5.161013 5.901276 44 H 11.411854 6.843177 4.766497 5.174297 7.101723 45 H 4.570689 6.835720 5.863961 6.895736 6.655762 46 H 4.585742 5.542422 4.546513 5.975100 3.686238 47 H 2.666960 8.938335 7.671336 8.973379 8.122365 48 H 2.667270 8.012595 6.738438 8.308618 5.950985 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931920 4.790588 0.000000 39 H 3.052700 4.603202 2.386698 0.000000 40 H 4.987656 6.187936 5.968682 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208399 6.989256 4.556676 5.338003 4.228533 43 H 6.830615 5.666813 6.563632 8.233904 9.337654 44 H 7.101285 8.264535 3.740177 4.576364 6.584172 45 H 7.984606 6.762865 7.384480 9.194492 11.159287 46 H 5.409889 4.812760 4.422552 5.913459 9.450816 47 H 9.684508 8.516927 8.763536 10.624096 13.250566 48 H 7.715672 7.083157 6.482976 7.969864 11.868064 41 42 43 44 45 41 H 0.000000 42 H 6.128249 0.000000 43 H 10.392200 7.464426 0.000000 44 H 5.476642 4.155445 9.289770 0.000000 45 H 11.552511 9.163699 2.249087 10.215575 0.000000 46 H 8.370961 8.092529 4.774352 7.764030 4.281442 47 H 13.082153 11.136315 4.693238 11.498811 2.449257 48 H 10.394253 10.294830 6.323542 9.404073 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249155872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8850946893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3280 2871. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000689 -0.000003350 -0.000001944 2 9 0.000000360 -0.000003511 -0.000000942 3 9 0.000000223 -0.000000178 -0.000000660 4 8 -0.000000189 0.000001358 0.000000627 5 7 -0.000000745 -0.000001904 0.000003216 6 7 0.000000661 0.000000311 -0.000001449 7 7 -0.000000815 -0.000000392 0.000003798 8 7 -0.000000880 -0.000002478 0.000005178 9 7 -0.000000443 0.000005214 0.000000599 10 6 0.000000081 -0.000000375 -0.000000073 11 6 0.000000296 -0.000000517 -0.000002036 12 6 -0.000000263 -0.000001829 0.000001347 13 6 0.000000025 -0.000000313 -0.000000093 14 6 0.000000724 0.000000958 -0.000003240 15 6 0.000000572 -0.000001141 -0.000001717 16 6 0.000000080 -0.000001951 -0.000000569 17 6 -0.000000083 0.000001341 0.000000033 18 6 0.000000089 -0.000000636 -0.000001266 19 6 0.000000399 -0.000001861 -0.000000859 20 6 -0.000000147 0.000001385 -0.000000077 21 6 -0.000000708 -0.000002932 0.000003650 22 6 0.000000575 -0.000002534 -0.000001737 23 6 0.000000114 -0.000000231 -0.000000478 24 6 0.000000166 0.000000610 -0.000000910 25 6 -0.000001515 -0.000000439 0.000005406 26 6 0.000000239 -0.000000059 -0.000000972 27 6 -0.000000006 0.000002510 -0.000000528 28 6 0.000000074 0.000001150 -0.000000590 29 6 -0.000000151 0.000003663 -0.000000055 30 6 -0.000000139 0.000003017 -0.000000155 31 6 -0.000000238 0.000004216 0.000000266 32 1 0.000000660 -0.000001916 -0.000002424 33 1 -0.000000258 -0.000001654 0.000001693 34 1 -0.000000009 -0.000003341 0.000000744 35 1 0.000000537 0.000002286 -0.000002662 36 1 0.000000709 0.000001337 -0.000003303 37 1 0.000001057 0.000000727 -0.000004543 38 1 -0.000000538 0.000001481 0.000001950 39 1 -0.000000192 0.000002594 0.000000380 40 1 0.000000453 -0.000003159 -0.000001178 41 1 -0.000000167 0.000002697 0.000000105 42 1 -0.000000464 -0.000004371 0.000003024 43 1 0.000000519 -0.000003405 -0.000001730 44 1 -0.000001494 0.000000350 0.000006298 45 1 0.000000383 -0.000001482 -0.000001299 46 1 -0.000000044 0.000002997 -0.000000452 47 1 0.000000116 0.000000617 -0.000000607 48 1 -0.000000314 0.000005139 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000001891 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 0.000000066 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= 2.96D-11 DEPred=-6.20D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00248 0.00328 0.00368 0.00628 Eigenvalues --- 0.00772 0.00981 0.01400 0.01467 0.01597 Eigenvalues --- 0.01708 0.01875 0.01960 0.02117 0.02124 Eigenvalues --- 0.02180 0.02186 0.02198 0.02227 0.02235 Eigenvalues --- 0.02239 0.02249 0.02257 0.02281 0.02285 Eigenvalues --- 0.02300 0.02316 0.02322 0.02334 0.02475 Eigenvalues --- 0.02527 0.02553 0.03213 0.03429 0.04043 Eigenvalues --- 0.04949 0.05194 0.05356 0.05531 0.05671 Eigenvalues --- 0.05748 0.05854 0.05977 0.06307 0.06560 Eigenvalues --- 0.07744 0.08125 0.08590 0.09281 0.12412 Eigenvalues --- 0.14842 0.15372 0.15581 0.15922 0.15984 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16012 Eigenvalues --- 0.16028 0.16061 0.16093 0.16756 0.17120 Eigenvalues --- 0.17959 0.19668 0.20391 0.22036 0.22080 Eigenvalues --- 0.22632 0.23053 0.23274 0.23947 0.24077 Eigenvalues --- 0.24218 0.24576 0.24741 0.25018 0.25057 Eigenvalues --- 0.25162 0.25885 0.26084 0.27235 0.27855 Eigenvalues --- 0.28828 0.29385 0.29883 0.30534 0.31747 Eigenvalues --- 0.33141 0.33669 0.34055 0.34811 0.34977 Eigenvalues --- 0.35029 0.35088 0.35275 0.35420 0.35792 Eigenvalues --- 0.35931 0.35941 0.35981 0.36041 0.36086 Eigenvalues --- 0.36171 0.36341 0.36498 0.36541 0.36625 Eigenvalues --- 0.37251 0.41421 0.42241 0.42972 0.43359 Eigenvalues --- 0.43614 0.44758 0.46091 0.46129 0.47119 Eigenvalues --- 0.47232 0.47475 0.48134 0.48352 0.48428 Eigenvalues --- 0.48661 0.49976 0.50367 0.50837 0.52589 Eigenvalues --- 0.53563 0.53803 0.56191 0.57474 0.61555 Eigenvalues --- 0.64739 0.65454 1.28292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.73844763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46716201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91389 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 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D121 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.517375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743662 -1.570531 2.601811 2 9 0 -3.556449 -0.945749 1.733662 3 9 0 -6.924686 -0.955639 -1.506365 4 8 0 -0.782370 0.315537 -1.214396 5 7 0 -2.183174 1.986165 0.810093 6 7 0 1.563173 -1.044163 0.236807 7 7 0 -1.974614 2.727563 -0.298793 8 7 0 -3.796952 3.457341 0.804351 9 7 0 8.658700 0.774900 -1.744810 10 6 0 -1.502785 -0.184669 -0.115639 11 6 0 -0.864159 -1.546711 0.272588 12 6 0 -1.375806 0.813204 1.054983 13 6 0 -2.968343 -0.395539 -0.486550 14 6 0 -0.773677 -2.474255 -0.935810 15 6 0 0.491470 -1.365358 0.888580 16 6 0 -3.929329 -0.768449 0.445792 17 6 0 -3.407593 -0.220039 -1.795904 18 6 0 2.655851 -0.935381 1.065362 19 6 0 -5.260859 -0.963142 0.138706 20 6 0 -4.734923 -0.405256 -2.157403 21 6 0 -3.278541 2.424597 1.443636 22 6 0 2.396171 -1.184081 2.385794 23 6 0 -5.638411 -0.773924 -1.178591 24 6 0 3.952381 -0.572937 0.483677 25 6 0 -2.967396 3.596911 -0.254031 26 6 0 5.120573 -0.540731 1.252554 27 6 0 4.028791 -0.250303 -0.875038 28 6 0 6.331257 -0.193735 0.685565 29 6 0 5.234915 0.097370 -1.453359 30 6 0 6.394915 0.127976 -0.674318 31 6 0 7.643805 0.485064 -1.264952 32 1 0 -1.519389 -1.987166 1.024898 33 1 0 -0.332456 1.112516 1.137364 34 1 0 -1.699270 0.378645 1.995712 35 1 0 -0.097711 -2.051135 -1.674396 36 1 0 -1.754215 -2.608778 -1.389391 37 1 0 -0.395099 -3.448628 -0.632416 38 1 0 -1.020620 1.253154 -1.304482 39 1 0 -2.679155 0.062814 -2.540890 40 1 0 -5.972218 -1.247805 0.898244 41 1 0 -5.068761 -0.268238 -3.174893 42 1 0 -3.646945 1.972250 2.349101 43 1 0 3.070674 -1.162196 3.224192 44 1 0 -3.088502 4.355632 -1.008778 45 1 0 5.089000 -0.794032 2.302693 46 1 0 3.126118 -0.275720 -1.466816 47 1 0 7.228925 -0.172594 1.286133 48 1 0 5.285623 0.346061 -2.503494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431138 0.000000 3 F 8.721167 4.673638 0.000000 4 O 4.522109 4.239976 6.279265 0.000000 5 N 4.942338 3.366746 6.041699 2.975199 0.000000 6 N 2.557715 5.334865 8.665462 3.075118 4.852491 7 N 5.854583 4.486234 6.287084 2.842119 1.350110 8 N 7.009104 4.506513 5.881881 4.799372 2.183728 9 N 9.329630 12.816796 15.680993 9.467109 11.204505 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343818 2.384487 3.809189 12 C 3.544999 2.882659 6.362341 2.397899 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823170 14 C 3.953960 4.148040 6.361339 2.803681 4.993016 15 C 1.743805 4.156426 7.804038 2.978354 4.288658 16 C 5.208511 1.352435 3.580241 3.719489 3.281718 17 C 6.196503 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248151 9.919722 4.310854 5.658335 19 C 6.518442 2.334353 2.339793 4.850028 4.315243 20 C 7.350025 4.101380 2.349859 4.126921 4.586540 21 C 5.786237 3.394198 5.781253 4.212379 1.339189 22 C 1.710787 5.992975 10.103438 5.031237 5.788237 23 C 7.460354 3.584035 1.339761 4.976881 4.848878 24 C 3.972098 7.621284 11.064235 5.107906 6.655868 25 C 6.973540 4.993362 6.160698 4.057593 2.083716 26 C 4.694501 8.699782 12.364144 6.454749 7.741169 27 C 4.962213 8.051386 10.994304 4.856193 6.813954 28 C 6.065376 9.971497 13.457529 7.380577 8.789938 29 C 6.276755 9.409212 12.205226 6.025979 7.982407 30 C 6.749416 10.294702 13.389484 7.200020 8.901683 31 C 8.172472 11.682662 14.641545 8.428032 10.155227 32 H 2.789560 2.395101 6.057109 3.295463 4.034118 33 H 3.240583 3.871195 7.397572 2.523564 2.072565 34 H 3.183483 2.296040 6.430383 3.339085 2.055231 35 H 4.384613 4.979920 6.916352 2.506291 5.178961 36 H 4.821518 3.970790 5.429578 3.086539 5.112263 37 H 3.909507 4.675132 7.043740 3.828527 5.900425 38 H 5.132739 4.527242 6.306942 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328357 3.895429 40 H 6.936090 2.573928 2.602825 5.817371 4.982288 41 H 8.297622 5.180735 2.588621 4.749472 5.411937 42 H 5.647353 2.983567 5.846429 4.863024 2.123997 43 H 2.443170 6.796123 11.060201 6.060587 6.583538 44 H 7.927247 5.987035 6.570655 4.656489 3.121263 45 H 4.424295 8.665483 12.604114 6.933545 7.927286 46 H 4.889413 7.439671 10.073853 3.961008 6.203953 47 H 6.763422 10.822307 14.447696 8.406650 9.668219 48 H 7.096962 9.889615 12.319916 6.203486 8.333831 6 7 8 9 10 6 N 0.000000 7 N 5.198915 0.000000 8 N 7.022577 2.251759 0.000000 9 N 7.588300 10.907393 12.993728 0.000000 10 C 3.203599 2.955886 4.401570 10.335896 0.000000 11 C 2.479068 4.452976 5.824481 10.007228 1.553615 12 C 3.571669 2.419928 3.593915 10.417851 1.543447 13 C 4.634501 3.282760 4.147011 11.753351 1.526402 14 C 2.980112 5.376519 6.881292 10.009057 2.538993 15 C 1.294806 4.923762 6.454153 8.844156 2.525775 16 C 5.503387 4.073993 4.243040 12.870087 2.558148 17 C 5.433196 3.603211 4.520625 12.107351 2.540244 18 C 1.375602 6.059644 7.810429 6.845168 4.387777 19 C 6.825218 4.961060 4.703911 14.153535 3.846275 20 C 6.768047 4.570371 4.956958 13.451845 3.829383 21 C 6.077082 2.197288 1.320604 12.465368 3.520357 22 C 2.309027 6.450715 7.899274 7.753629 4.738971 23 C 7.344331 5.143721 5.022612 14.391902 4.310510 24 C 2.447715 6.828969 8.740602 5.378872 5.501705 25 C 6.504349 1.320374 1.351967 12.056214 4.057658 26 C 3.733668 7.964302 9.783032 4.820105 6.772563 27 C 2.818809 6.726114 8.820953 4.821162 5.583845 28 C 4.864076 8.859483 10.766851 3.501709 7.874911 29 C 4.200172 7.760686 9.897539 3.502327 6.875001 30 C 5.054680 8.771994 10.823368 2.586346 7.923606 31 C 6.447317 9.923519 12.000307 1.159432 9.242811 32 H 3.318514 4.918135 5.905810 10.903843 2.133095 33 H 3.009265 2.714333 4.196646 9.447846 2.149971 34 H 3.970097 3.295145 3.911263 11.019804 2.194022 35 H 2.724927 5.315167 7.083211 9.201422 2.808497 36 H 4.012182 5.451102 6.766319 10.954652 2.749903 37 H 3.220533 6.383690 7.831303 10.052208 3.485320 38 H 3.785396 2.023709 4.124759 9.701126 1.926957 39 H 5.190216 3.553064 4.895193 11.388053 2.706831 40 H 7.567106 5.763444 5.184496 15.004694 4.704684 41 H 7.498287 5.178853 5.597483 13.841115 4.699171 42 H 6.380115 3.221573 2.148080 13.023927 3.914673 43 H 3.348277 7.279875 8.623227 7.724595 5.746873 44 H 7.235147 2.096529 2.143890 12.302851 4.891475 45 H 4.094130 8.310475 9.963902 5.620194 7.047785 46 H 2.436316 6.033361 8.186748 5.638310 4.822936 47 H 5.827646 9.778958 11.618025 3.482617 8.843521 48 H 4.826863 7.952565 10.154559 3.483842 7.215678 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056052 0.000000 15 C 1.500022 2.874116 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844052 4.482837 17 C 3.536633 3.650111 1.392175 3.571942 4.870412 18 C 3.659602 4.394532 5.859302 4.258461 2.213747 19 C 4.437279 4.369051 2.443102 4.855188 5.814928 20 C 4.710688 4.804970 2.431594 4.632981 6.124948 21 C 4.792899 2.523497 3.431473 5.994570 5.374461 22 C 3.902165 4.470795 6.135973 4.769228 2.429484 23 C 5.049416 5.067310 2.784127 5.159042 6.496032 24 C 4.918521 5.535101 6.990652 5.288249 3.573483 25 C 5.581916 3.463482 3.999216 6.491248 6.155765 26 C 6.147305 6.638909 8.275030 6.577966 4.716045 27 C 5.190249 5.836582 7.009415 5.292764 4.106865 28 C 7.333152 7.781338 9.375348 7.636081 5.959617 29 C 6.548328 7.106745 8.274728 6.556241 5.488581 30 C 7.509685 7.990252 9.379761 7.630773 6.286761 31 C 8.881306 9.318967 10.677034 8.928600 7.695301 32 H 1.090549 2.804210 2.630060 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166252 2.623091 34 H 2.715431 1.085561 2.893360 4.193994 3.011085 35 H 2.152355 4.157821 3.520299 1.086954 2.717770 36 H 2.163876 4.222336 2.680980 1.088709 3.431960 37 H 2.157855 4.687463 3.995524 1.088472 2.727535 38 H 3.217277 2.426270 2.679706 3.753729 3.735311 39 H 3.714893 3.897705 2.124624 3.555819 4.884036 40 H 5.154906 5.039775 3.415740 5.647368 6.464764 41 H 5.585543 5.718329 3.413964 5.322382 6.973640 42 H 4.943570 2.859406 3.756040 6.230387 5.513550 43 H 4.933836 5.327181 7.129312 5.814306 3.485491 44 H 6.436400 4.443110 4.781295 7.211872 7.010414 45 H 6.334663 6.777441 8.535775 6.905218 4.843904 46 H 4.534673 5.273760 6.173956 4.508207 3.698186 47 H 8.271244 8.664099 10.352603 8.618371 6.853760 48 H 7.007784 7.566744 8.529126 6.864906 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742693 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080271 2.420736 0.000000 21 C 3.408044 4.183943 6.830048 4.136328 4.805892 22 C 6.629351 7.218009 1.368512 7.983002 8.491154 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884225 7.712992 1.466531 9.227949 9.081446 25 C 4.524538 4.140079 7.341893 5.119405 4.771197 26 C 9.088644 9.062316 2.503127 10.449556 10.429619 27 C 8.083609 7.493245 2.473752 9.371948 8.858394 28 C 10.279466 10.050054 3.768673 11.630486 11.427491 29 C 9.398925 8.655116 3.749947 10.668675 10.007296 30 C 10.423446 9.872600 4.258852 11.734932 11.240870 31 C 11.765856 11.086590 5.685746 13.061313 12.442750 32 H 2.761963 3.826875 4.305871 3.979014 4.792612 33 H 4.117499 4.453789 3.623402 5.440114 5.704457 34 H 2.948090 4.201565 4.643199 4.234829 5.203657 35 H 4.563088 3.784573 4.041446 5.579351 4.944284 36 H 3.389075 2.933425 5.317401 4.164102 3.785494 37 H 4.564720 4.566466 4.301994 5.517960 5.515593 38 H 3.951066 2.847707 4.891041 4.997438 4.156181 39 H 3.342784 1.079644 6.516420 3.859794 2.142973 40 H 2.146600 3.859020 8.635341 1.078871 3.402612 41 H 3.828561 2.159493 8.837108 3.391125 1.079587 42 H 3.348695 4.695156 7.058863 4.013364 5.210068 43 H 7.541524 8.249665 2.209994 8.886748 9.511144 44 H 5.392492 4.653832 8.080499 5.858772 5.166827 45 H 9.207551 9.450929 2.733346 10.575019 10.795974 46 H 7.326676 6.542231 2.658615 8.566892 7.892380 47 H 11.205706 11.074147 4.641507 12.567269 12.451736 48 H 9.739392 8.740318 4.614599 10.950959 10.054630 21 22 23 24 25 21 C 0.000000 22 C 6.790623 0.000000 23 C 4.761890 8.799294 0.000000 24 C 7.886251 2.532456 9.735852 0.000000 25 C 2.086434 7.654699 5.205125 8.112654 0.000000 26 C 8.909254 3.020017 11.032706 1.398887 9.208971 27 C 8.119633 3.764361 9.686130 1.398585 8.008330 28 C 9.988921 4.399599 12.127847 2.417356 10.085475 29 C 9.289106 4.943650 10.911640 2.417915 8.997950 30 C 10.165429 5.203435 12.077610 2.792527 9.993149 31 C 11.419101 6.606940 13.342030 4.219441 11.104195 32 H 4.767978 4.222392 4.826350 5.677432 5.908833 33 H 3.239564 3.778669 6.088962 4.650579 3.879576 34 H 2.642878 4.400786 5.188588 5.927303 4.126346 35 H 6.314426 4.843178 5.707578 4.821368 6.492531 36 H 5.973649 5.788565 4.300942 6.341787 6.424284 37 H 6.864328 4.693501 5.911402 5.330651 7.509961 38 H 3.744682 5.588623 5.044689 5.591319 3.222823 39 H 4.670517 7.182331 3.363508 7.316382 4.219319 40 H 4.586926 8.499812 2.156208 9.956152 5.816182 41 H 5.638001 9.353353 2.136689 9.739557 5.280771 42 H 1.077129 6.817846 4.894079 8.228459 3.142867 43 H 7.506530 1.076265 9.766443 2.938547 8.438331 44 H 3.127194 8.502539 5.730900 8.723086 1.077017 45 H 9.006292 2.722200 11.278169 2.156295 9.524849 46 H 7.535390 4.024990 8.783408 2.139035 7.321137 47 H 10.824834 5.058446 13.115060 3.397051 10.979355 48 H 9.656347 5.881786 11.060934 3.397835 9.150980 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116270 8.060037 7.490506 8.366444 33 H 5.699300 4.992746 6.805548 6.223985 7.036265 34 H 6.921547 6.437971 8.156806 7.749719 8.526883 35 H 6.170806 4.572744 7.095843 5.753420 6.921191 36 H 7.649798 6.266588 8.689807 7.495016 8.626093 37 H 6.513956 5.464335 7.587838 6.704112 7.674513 38 H 6.889899 5.285958 7.752669 6.363153 7.526838 39 H 8.694265 6.918789 9.574098 7.988518 9.264291 40 H 11.120949 10.205867 12.350377 11.529934 12.542397 41 H 11.113014 9.383768 12.036158 10.452899 11.739920 42 H 9.186233 8.616945 10.345210 9.841815 10.648069 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822266 8.478701 10.597141 9.360007 10.388461 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763169 0.000000 33 H 8.353775 3.321068 0.000000 34 H 9.896278 2.563572 1.772995 0.000000 35 H 8.156655 3.051466 4.239079 4.683857 0.000000 36 H 9.894954 2.504064 4.717406 4.515157 1.770931 37 H 8.972068 2.479231 4.892860 4.822441 1.768374 38 H 8.698493 4.021747 2.540858 3.480893 3.450641 39 H 10.410082 4.273442 4.487585 4.651954 3.447237 40 H 13.895263 4.515571 6.118432 4.701900 6.463253 41 H 12.877293 5.761162 6.552452 6.205407 5.490132 42 H 11.947976 4.685828 3.632257 2.541239 6.706207 43 H 6.616601 5.156177 4.594612 5.160981 5.901275 44 H 11.411806 6.843175 4.766499 5.174297 7.101728 45 H 4.570689 6.835726 5.863881 6.895653 6.655788 46 H 4.585742 5.542421 4.546503 5.975088 3.686227 47 H 2.666960 8.938340 7.671253 8.973296 8.122392 48 H 2.667271 8.012595 6.738405 8.308589 5.950986 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931906 4.790584 0.000000 39 H 3.052681 4.603195 2.386703 0.000000 40 H 4.987692 6.187955 5.968678 4.938585 0.000000 41 H 4.433098 6.198563 4.711742 2.494348 4.285583 42 H 6.208427 6.989268 4.556682 5.338031 4.228550 43 H 6.830615 5.666814 6.563649 8.233915 9.337626 44 H 7.101281 8.264535 3.740180 4.576376 6.584152 45 H 7.984634 6.762920 7.384452 9.194493 11.159254 46 H 5.409881 4.812748 4.422583 5.913496 9.450830 47 H 9.684536 8.516982 8.763506 10.624103 13.250536 48 H 7.715673 7.083163 6.482989 7.969900 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128283 0.000000 43 H 10.392202 7.464378 0.000000 44 H 5.476647 4.155445 9.289774 0.000000 45 H 11.552511 9.163581 2.249077 10.215499 0.000000 46 H 8.370999 8.092526 4.774356 7.764066 4.281443 47 H 13.082163 11.136194 4.693233 11.498728 2.449256 48 H 10.394297 10.294802 6.323546 9.404084 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257908905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859699969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000001 0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3465. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2257 1717. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000640 -0.000003340 -0.000002130 2 9 0.000000423 -0.000003560 -0.000000903 3 9 0.000000150 -0.000000198 -0.000000691 4 8 -0.000000205 0.000001375 0.000000525 5 7 -0.000000577 -0.000001911 0.000002961 6 7 0.000000202 0.000000103 -0.000001390 7 7 -0.000001028 -0.000000128 0.000004152 8 7 -0.000001177 -0.000002253 0.000005033 9 7 -0.000000373 0.000005216 0.000000566 10 6 0.000000036 -0.000000314 0.000000094 11 6 0.000000577 -0.000000763 -0.000001825 12 6 -0.000000187 -0.000001881 0.000001420 13 6 0.000000114 -0.000000293 -0.000000317 14 6 0.000000699 0.000001061 -0.000003191 15 6 0.000000375 -0.000000937 -0.000001793 16 6 0.000000283 -0.000001875 -0.000000616 17 6 -0.000000081 0.000001346 0.000000093 18 6 0.000000407 -0.000000608 -0.000001360 19 6 0.000000245 -0.000001920 -0.000000792 20 6 -0.000000014 0.000001411 -0.000000079 21 6 -0.000000641 -0.000003120 0.000003708 22 6 0.000000523 -0.000002436 -0.000001590 23 6 0.000000164 -0.000000222 -0.000000571 24 6 0.000000234 0.000000617 -0.000000929 25 6 -0.000001192 -0.000000619 0.000005229 26 6 0.000000251 -0.000000040 -0.000000957 27 6 -0.000000015 0.000002516 -0.000000518 28 6 0.000000089 0.000001081 -0.000000516 29 6 -0.000000211 0.000003720 -0.000000122 30 6 -0.000000107 0.000003011 -0.000000131 31 6 -0.000000323 0.000004189 0.000000287 32 1 0.000000708 -0.000001919 -0.000002503 33 1 -0.000000339 -0.000001690 0.000001718 34 1 -0.000000041 -0.000003265 0.000000733 35 1 0.000000503 0.000002238 -0.000002675 36 1 0.000000724 0.000001331 -0.000003316 37 1 0.000001032 0.000000739 -0.000004569 38 1 -0.000000581 0.000001453 0.000001896 39 1 -0.000000237 0.000002625 0.000000437 40 1 0.000000431 -0.000003190 -0.000001135 41 1 -0.000000174 0.000002693 0.000000130 42 1 -0.000000537 -0.000004427 0.000003125 43 1 0.000000604 -0.000003437 -0.000001650 44 1 -0.000001519 0.000000377 0.000006318 45 1 0.000000393 -0.000001524 -0.000001315 46 1 -0.000000031 0.000003045 -0.000000457 47 1 0.000000108 0.000000565 -0.000000611 48 1 -0.000000326 0.000005160 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000043 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= -5.00D-11 DEPred=-2.52D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00243 0.00333 0.00340 0.00628 Eigenvalues --- 0.00787 0.00984 0.01408 0.01485 0.01595 Eigenvalues --- 0.01722 0.01875 0.01958 0.02120 0.02124 Eigenvalues --- 0.02180 0.02186 0.02194 0.02228 0.02234 Eigenvalues --- 0.02239 0.02250 0.02257 0.02285 0.02286 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02478 Eigenvalues --- 0.02531 0.02562 0.03196 0.03436 0.04041 Eigenvalues --- 0.04945 0.05213 0.05342 0.05538 0.05671 Eigenvalues --- 0.05752 0.05909 0.05982 0.06381 0.06596 Eigenvalues --- 0.07734 0.08146 0.08609 0.09266 0.12512 Eigenvalues --- 0.14912 0.15360 0.15583 0.15951 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16029 0.16060 0.16094 0.16849 0.17133 Eigenvalues --- 0.17938 0.19647 0.20409 0.22031 0.22087 Eigenvalues --- 0.22632 0.23027 0.23284 0.23884 0.24102 Eigenvalues --- 0.24270 0.24587 0.24741 0.25009 0.25057 Eigenvalues --- 0.25138 0.25889 0.26131 0.27247 0.27828 Eigenvalues --- 0.28842 0.29420 0.29913 0.30498 0.31736 Eigenvalues --- 0.33190 0.33664 0.34030 0.34817 0.34976 Eigenvalues --- 0.35028 0.35069 0.35275 0.35417 0.35801 Eigenvalues --- 0.35931 0.35943 0.35984 0.36040 0.36086 Eigenvalues --- 0.36176 0.36347 0.36498 0.36536 0.36632 Eigenvalues --- 0.37303 0.41439 0.42240 0.42974 0.43271 Eigenvalues --- 0.43635 0.44734 0.46075 0.46148 0.47123 Eigenvalues --- 0.47221 0.47474 0.48134 0.48361 0.48440 Eigenvalues --- 0.48680 0.49981 0.50372 0.51091 0.52545 Eigenvalues --- 0.53551 0.53801 0.56190 0.57491 0.61540 Eigenvalues --- 0.64710 0.65491 1.28317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.94044462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56446 0.43554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 -0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.191883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570519 2.601819 2 9 0 -3.556452 -0.945750 1.733661 3 9 0 -6.924680 -0.955649 -1.506376 4 8 0 -0.782368 0.315539 -1.214390 5 7 0 -2.183181 1.986168 0.810092 6 7 0 1.563175 -1.044160 0.236813 7 7 0 -1.974617 2.727566 -0.298794 8 7 0 -3.796962 3.457340 0.804339 9 7 0 8.658699 0.774891 -1.744821 10 6 0 -1.502785 -0.184666 -0.115633 11 6 0 -0.864158 -1.546706 0.272597 12 6 0 -1.375812 0.813209 1.054987 13 6 0 -2.968341 -0.395540 -0.486549 14 6 0 -0.773675 -2.474255 -0.935798 15 6 0 0.491472 -1.365351 0.888588 16 6 0 -3.929329 -0.768452 0.445791 17 6 0 -3.407588 -0.220042 -1.795905 18 6 0 2.655853 -0.935377 1.065366 19 6 0 -5.260858 -0.963148 0.138700 20 6 0 -4.734916 -0.405262 -2.157408 21 6 0 -3.278552 2.424599 1.443628 22 6 0 2.396175 -1.184072 2.385799 23 6 0 -5.638407 -0.773931 -1.178598 24 6 0 3.952383 -0.572937 0.483677 25 6 0 -2.967401 3.596912 -0.254038 26 6 0 5.120582 -0.540761 1.252545 27 6 0 4.028785 -0.250275 -0.875032 28 6 0 6.331266 -0.193767 0.685553 29 6 0 5.234909 0.097396 -1.453355 30 6 0 6.394916 0.127972 -0.674324 31 6 0 7.643804 0.485057 -1.264960 32 1 0 -1.519388 -1.987160 1.024908 33 1 0 -0.332463 1.112523 1.137372 34 1 0 -1.699280 0.378651 1.995715 35 1 0 -0.097711 -2.051136 -1.674386 36 1 0 -1.754213 -2.608780 -1.389378 37 1 0 -0.395096 -3.448626 -0.632401 38 1 0 -1.020620 1.253155 -1.304479 39 1 0 -2.679148 0.062813 -2.540888 40 1 0 -5.972219 -1.247812 0.898236 41 1 0 -5.068752 -0.268245 -3.174898 42 1 0 -3.646961 1.972251 2.349092 43 1 0 3.070679 -1.162183 3.224196 44 1 0 -3.088504 4.355632 -1.008786 45 1 0 5.089015 -0.794087 2.302678 46 1 0 3.126107 -0.275669 -1.466803 47 1 0 7.228939 -0.172651 1.286115 48 1 0 5.285611 0.346108 -2.503485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431145 0.000000 3 F 8.721173 4.673638 0.000000 4 O 4.522106 4.239976 6.279265 0.000000 5 N 4.942342 3.366748 6.041699 2.975199 0.000000 6 N 2.557715 5.334868 8.665461 3.075116 4.852496 7 N 5.854583 4.486237 6.287086 2.842120 1.350110 8 N 7.009109 4.506516 5.881879 4.799372 2.183729 9 N 9.329629 12.816800 15.680986 9.467106 11.204514 10 C 3.788361 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545001 2.882660 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823170 14 C 3.953960 4.148034 6.361335 2.803682 4.993016 15 C 1.743805 4.156429 7.804038 2.978351 4.288660 16 C 5.208517 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741676 3.627362 18 C 2.533882 6.248157 9.919722 4.310852 5.658343 19 C 6.518448 2.334353 2.339793 4.850027 4.315243 20 C 7.350028 4.101380 2.349859 4.126920 4.586539 21 C 5.786243 3.394200 5.781250 4.212378 1.339189 22 C 1.710787 5.992983 10.103441 5.031235 5.788244 23 C 7.460359 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621289 11.064234 5.107904 6.655878 25 C 6.973542 4.993366 6.160699 4.057593 2.083716 26 C 4.694501 8.699794 12.364146 6.454753 7.741195 27 C 4.962212 8.051385 10.994296 4.856182 6.813945 28 C 6.065377 9.971508 13.457530 7.380580 8.789962 29 C 6.276754 9.409211 12.205217 6.025970 7.982400 30 C 6.749415 10.294707 13.389480 7.200017 8.901692 31 C 8.172471 11.682666 14.641539 8.428029 10.155236 32 H 2.789561 2.395099 6.057111 3.295463 4.034118 33 H 3.240581 3.871195 7.397572 2.523566 2.072565 34 H 3.183490 2.296039 6.430381 3.339085 2.055231 35 H 4.384614 4.979915 6.916345 2.506292 5.178961 36 H 4.821518 3.970782 5.429572 3.086542 5.112263 37 H 3.909507 4.675127 7.043737 3.828528 5.900425 38 H 5.132738 4.527242 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895426 40 H 6.936097 2.573928 2.602825 5.817371 4.982289 41 H 8.297625 5.180735 2.588621 4.749472 5.411935 42 H 5.647361 2.983568 5.846424 4.863023 2.123997 43 H 2.443171 6.796132 11.060207 6.060584 6.583545 44 H 7.927248 5.987039 6.570658 4.656489 3.121263 45 H 4.424296 8.665500 12.604121 6.933554 7.927324 46 H 4.889412 7.439663 10.073841 3.960987 6.203927 47 H 6.763422 10.822321 14.447699 8.406657 9.668252 48 H 7.096961 9.889610 12.319902 6.203472 8.333813 6 7 8 9 10 6 N 0.000000 7 N 5.198918 0.000000 8 N 7.022582 2.251759 0.000000 9 N 7.588299 10.907398 12.993739 0.000000 10 C 3.203600 2.955887 4.401569 10.335896 0.000000 11 C 2.479068 4.452977 5.824481 10.007227 1.553615 12 C 3.571676 2.419928 3.593915 10.417860 1.543447 13 C 4.634500 3.282762 4.147010 11.753349 1.526402 14 C 2.980110 5.376520 6.881291 10.009053 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073996 4.243041 12.870087 2.558148 17 C 5.433193 3.603212 4.520622 12.107344 2.540244 18 C 1.375602 6.059648 7.810438 6.845168 4.387778 19 C 6.825219 4.961063 4.703911 14.153533 3.846275 20 C 6.768044 4.570372 4.956954 13.451836 3.829383 21 C 6.077088 2.197288 1.320604 12.465380 3.520356 22 C 2.309027 6.450718 7.899283 7.753629 4.738972 23 C 7.344330 5.143723 5.022610 14.391896 4.310510 24 C 2.447715 6.828975 8.740612 5.378871 5.501707 25 C 6.504352 1.320374 1.351967 12.056220 4.057658 26 C 3.733667 7.964324 9.783062 4.820105 6.772570 27 C 2.818810 6.726100 8.820943 4.821162 5.583839 28 C 4.864075 8.859504 10.766880 3.501709 7.874918 29 C 4.200172 7.760674 9.897531 3.502327 6.874996 30 C 5.054679 8.772000 10.823378 2.586346 7.923607 31 C 6.447316 9.923525 12.000317 1.159432 9.242812 32 H 3.318514 4.918136 5.905809 10.903842 2.133095 33 H 3.009273 2.714334 4.196646 9.447858 2.149971 34 H 3.970106 3.295145 3.911263 11.019816 2.194021 35 H 2.724926 5.315168 7.083209 9.201418 2.808496 36 H 4.012181 5.451104 6.766316 10.954648 2.749904 37 H 3.220530 6.383691 7.831302 10.052202 3.485320 38 H 3.785396 2.023709 4.124758 9.701126 1.926957 39 H 5.190213 3.553063 4.895189 11.388044 2.706831 40 H 7.567107 5.763448 5.184498 15.004694 4.704684 41 H 7.498284 5.178854 5.597479 13.841104 4.699171 42 H 6.380123 3.221573 2.148081 13.023941 3.914672 43 H 3.348277 7.279878 8.623236 7.724594 5.746875 44 H 7.235149 2.096529 2.143890 12.302855 4.891475 45 H 4.094128 8.310510 9.963947 5.620195 7.047797 46 H 2.436317 6.033328 8.186717 5.638310 4.822923 47 H 5.827645 9.778989 11.618065 3.482617 8.843531 48 H 4.826863 7.952541 10.154536 3.483841 7.215668 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056050 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394541 5.859303 4.258458 2.213747 19 C 4.437279 4.369051 2.443102 4.855183 5.814929 20 C 4.710688 4.804969 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431472 5.994568 5.374464 22 C 3.902165 4.470802 6.135975 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159037 6.496033 24 C 4.918521 5.535111 6.990653 5.288246 3.573483 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147303 6.638931 8.275036 6.577957 4.716045 27 C 5.190248 5.836578 7.009408 5.292769 4.106865 28 C 7.333151 7.781358 9.375352 7.636071 5.959616 29 C 6.548328 7.106743 8.274721 6.556244 5.488581 30 C 7.509684 7.990261 9.379760 7.630770 6.286760 31 C 8.881304 9.318976 10.677032 8.928597 7.695300 32 H 1.090549 2.804209 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884034 40 H 5.154905 5.039775 3.415740 5.647362 6.464766 41 H 5.585543 5.718328 3.413964 5.322380 6.973640 42 H 4.943570 2.859406 3.756038 6.230384 5.513554 43 H 4.933836 5.327188 7.129315 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334661 6.777471 8.535784 6.905203 4.843903 46 H 4.534674 5.273742 6.173943 4.508220 3.698186 47 H 8.271243 8.664125 10.352610 8.618359 6.853760 48 H 7.007784 7.566733 8.529114 6.864913 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742692 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408044 4.183939 6.830058 4.136327 4.805889 22 C 6.629356 7.218009 1.368512 7.983008 8.491155 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712989 1.466531 9.227951 9.081442 25 C 4.524540 4.140079 7.341898 5.119407 4.771196 26 C 9.088652 9.062317 2.503127 10.449563 10.429620 27 C 8.083604 7.493235 2.473752 9.371943 8.858384 28 C 10.279472 10.050054 3.768673 11.630491 11.427490 29 C 9.398920 8.655106 3.749947 10.668670 10.007285 30 C 10.423447 9.872595 4.258851 11.734931 11.240864 31 C 11.765856 11.086584 5.685746 13.061312 12.442743 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453789 3.623412 5.440113 5.704458 34 H 2.948089 4.201563 4.643211 4.234827 5.203655 35 H 4.563083 3.784569 4.041444 5.579345 4.944278 36 H 3.389067 2.933425 5.317399 4.164095 3.785492 37 H 4.564716 4.566465 4.301990 5.517956 5.515591 38 H 3.951066 2.847705 4.891042 4.997437 4.156179 39 H 3.342784 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348692 4.695151 7.058876 4.013361 5.210062 43 H 7.541530 8.249666 2.209994 8.886755 9.511146 44 H 5.392496 4.653832 8.080503 5.858776 5.166827 45 H 9.207563 9.450935 2.733346 10.575030 10.795979 46 H 7.326666 6.542215 2.658614 8.566881 7.892364 47 H 11.205715 11.074149 4.641507 12.567278 12.451737 48 H 9.739383 8.740303 4.614599 10.950950 10.054615 21 22 23 24 25 21 C 0.000000 22 C 6.790634 0.000000 23 C 4.761888 8.799297 0.000000 24 C 7.886263 2.532456 9.735851 0.000000 25 C 2.086434 7.654704 5.205127 8.112661 0.000000 26 C 8.909283 3.020018 11.032709 1.398887 9.208996 27 C 8.119625 3.764361 9.686122 1.398585 8.008315 28 C 9.988949 4.399600 12.127848 2.417356 10.085499 29 C 9.289101 4.943649 10.911631 2.417915 8.997937 30 C 10.165441 5.203435 12.077606 2.792527 9.993156 31 C 11.419113 6.606939 13.342025 4.219440 11.104202 32 H 4.767977 4.222393 4.826353 5.677431 5.908833 33 H 3.239564 3.778674 6.088962 4.650590 3.879577 34 H 2.642877 4.400798 5.188586 5.927316 4.126346 35 H 6.314425 4.843177 5.707571 4.821365 6.492531 36 H 5.973645 5.788564 4.300937 6.341785 6.424285 37 H 6.864327 4.693498 5.911398 5.330646 7.509961 38 H 3.744681 5.588623 5.044688 5.591321 3.222822 39 H 4.670513 7.182330 3.363508 7.316377 4.219316 40 H 4.586927 8.499819 2.156208 9.956155 5.816186 41 H 5.637997 9.353353 2.136689 9.739552 5.280770 42 H 1.077129 6.817859 4.894075 8.228473 3.142867 43 H 7.506541 1.076265 9.766448 2.938547 8.438336 44 H 3.127194 8.502542 5.730903 8.723091 1.077017 45 H 9.006335 2.722202 11.278176 2.156294 9.524889 46 H 7.535365 4.024989 8.783395 2.139035 7.321102 47 H 10.824873 5.058447 13.115065 3.397051 10.979391 48 H 9.656330 5.881785 11.060921 3.397835 9.150953 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490506 8.366443 33 H 5.699326 4.992742 6.805572 6.223984 7.036278 34 H 6.921571 6.437971 8.156829 7.749721 8.526896 35 H 6.170797 4.572749 7.095835 5.753423 6.921187 36 H 7.649789 6.266592 8.689799 7.495019 8.626089 37 H 6.513939 5.464342 7.587822 6.704117 7.674507 38 H 6.889911 5.285945 7.752679 6.363143 7.526839 39 H 8.694264 6.918777 9.574096 7.988506 9.264283 40 H 11.120957 10.205863 12.350384 11.529929 12.542398 41 H 11.113012 9.383756 12.036155 10.452886 11.739912 42 H 9.186265 8.616941 10.345240 9.841813 10.648084 43 H 2.911302 4.307345 4.244286 5.305649 5.283323 44 H 9.822290 8.478684 10.597164 9.359991 10.388466 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353787 3.321065 0.000000 34 H 9.896290 2.563570 1.772995 0.000000 35 H 8.156651 3.051466 4.239083 4.683858 0.000000 36 H 9.894951 2.504063 4.717408 4.515154 1.770931 37 H 8.972063 2.479231 4.892862 4.822441 1.768374 38 H 8.698493 4.021748 2.540861 3.480893 3.450641 39 H 10.410074 4.273446 4.487585 4.651952 3.447234 40 H 13.895263 4.515572 6.118432 4.701898 6.463246 41 H 12.877283 5.761166 6.552452 6.205405 5.490126 42 H 11.947991 4.685826 3.632257 2.541239 6.706205 43 H 6.616600 5.156177 4.594616 5.160993 5.901274 44 H 11.411811 6.843175 4.766500 5.174297 7.101728 45 H 4.570689 6.835723 5.863917 6.895687 6.655775 46 H 4.585742 5.542423 4.546484 5.975076 3.686241 47 H 2.666960 8.938338 7.671283 8.973325 8.122380 48 H 2.667270 8.012597 6.738396 8.308584 5.950994 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603196 2.386700 0.000000 40 H 4.987683 6.187950 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208421 6.989266 4.556682 5.338026 4.228548 43 H 6.830615 5.666812 6.563649 8.233913 9.337635 44 H 7.101282 8.264536 3.740180 4.576374 6.584157 45 H 7.984621 6.762894 7.384472 9.194497 11.159266 46 H 5.409892 4.812769 4.422556 5.913478 9.450821 47 H 9.684524 8.516960 8.763522 10.624103 13.250546 48 H 7.715680 7.083176 6.482969 7.969883 11.868067 41 42 43 44 45 41 H 0.000000 42 H 6.128277 0.000000 43 H 10.392202 7.464394 0.000000 44 H 5.476646 4.155445 9.289777 0.000000 45 H 11.552514 9.163626 2.249082 10.215538 0.000000 46 H 8.370983 8.092506 4.774353 7.764028 4.281443 47 H 13.082162 11.136234 4.693235 11.498763 2.449257 48 H 10.394279 10.294789 6.323544 9.404053 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9255583720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857374800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003325 -0.000002085 2 9 0.000000367 -0.000003523 -0.000001019 3 9 0.000000124 -0.000000202 -0.000000707 4 8 -0.000000231 0.000001450 0.000000628 5 7 -0.000000717 -0.000001714 0.000002973 6 7 0.000000258 0.000000181 -0.000001404 7 7 -0.000000955 -0.000000283 0.000004083 8 7 -0.000001214 -0.000002340 0.000005266 9 7 -0.000000395 0.000005206 0.000000587 10 6 -0.000000041 -0.000000321 -0.000000019 11 6 0.000000501 -0.000000677 -0.000001889 12 6 -0.000000235 -0.000001865 0.000001360 13 6 -0.000000010 -0.000000336 -0.000000173 14 6 0.000000710 0.000001022 -0.000003209 15 6 0.000000491 -0.000001061 -0.000001778 16 6 0.000000327 -0.000001889 -0.000000598 17 6 -0.000000018 0.000001351 0.000000153 18 6 0.000000337 -0.000000615 -0.000001323 19 6 0.000000358 -0.000001905 -0.000000763 20 6 -0.000000051 0.000001421 -0.000000141 21 6 -0.000000599 -0.000003182 0.000003701 22 6 0.000000502 -0.000002491 -0.000001615 23 6 0.000000125 -0.000000230 -0.000000499 24 6 0.000000197 0.000000622 -0.000000911 25 6 -0.000001073 -0.000000655 0.000005146 26 6 0.000000289 -0.000000037 -0.000000926 27 6 0.000000034 0.000002525 -0.000000586 28 6 0.000000085 0.000001154 -0.000000677 29 6 -0.000000036 0.000003686 -0.000000031 30 6 -0.000000103 0.000003015 -0.000000209 31 6 -0.000000444 0.000004180 0.000000344 32 1 0.000000708 -0.000001901 -0.000002491 33 1 -0.000000328 -0.000001675 0.000001686 34 1 -0.000000009 -0.000003294 0.000000757 35 1 0.000000514 0.000002253 -0.000002663 36 1 0.000000727 0.000001332 -0.000003308 37 1 0.000001043 0.000000736 -0.000004562 38 1 -0.000000518 0.000001427 0.000001919 39 1 -0.000000231 0.000002606 0.000000402 40 1 0.000000426 -0.000003181 -0.000001155 41 1 -0.000000180 0.000002695 0.000000114 42 1 -0.000000515 -0.000004377 0.000003068 43 1 0.000000584 -0.000003422 -0.000001662 44 1 -0.000001538 0.000000407 0.000006304 45 1 0.000000379 -0.000001492 -0.000001302 46 1 -0.000000068 0.000003006 -0.000000461 47 1 0.000000098 0.000000596 -0.000000596 48 1 -0.000000337 0.000005123 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000031 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= 1.18D-11 DEPred=-1.19D-11 R=-9.92D-01 Trust test=-9.92D-01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00235 0.00329 0.00352 0.00628 Eigenvalues --- 0.00777 0.00984 0.01403 0.01477 0.01597 Eigenvalues --- 0.01708 0.01875 0.01958 0.02118 0.02124 Eigenvalues --- 0.02180 0.02187 0.02201 0.02228 0.02235 Eigenvalues --- 0.02238 0.02249 0.02257 0.02285 0.02286 Eigenvalues --- 0.02300 0.02316 0.02322 0.02334 0.02470 Eigenvalues --- 0.02529 0.02559 0.03210 0.03421 0.04053 Eigenvalues --- 0.04946 0.05203 0.05359 0.05531 0.05671 Eigenvalues --- 0.05751 0.05861 0.05989 0.06338 0.06537 Eigenvalues --- 0.07743 0.08126 0.08614 0.09282 0.12435 Eigenvalues --- 0.14896 0.15384 0.15598 0.15922 0.15984 Eigenvalues --- 0.15999 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16029 0.16059 0.16097 0.16763 0.17136 Eigenvalues --- 0.17970 0.19674 0.20354 0.22039 0.22089 Eigenvalues --- 0.22637 0.23105 0.23283 0.23943 0.24079 Eigenvalues --- 0.24233 0.24580 0.24746 0.25011 0.25057 Eigenvalues --- 0.25142 0.25890 0.26117 0.27259 0.27863 Eigenvalues --- 0.28847 0.29382 0.29938 0.30511 0.31773 Eigenvalues --- 0.33215 0.33680 0.33980 0.34808 0.34976 Eigenvalues --- 0.35026 0.35065 0.35287 0.35419 0.35796 Eigenvalues --- 0.35932 0.35942 0.35984 0.36042 0.36085 Eigenvalues --- 0.36171 0.36356 0.36498 0.36538 0.36630 Eigenvalues --- 0.37308 0.41479 0.42279 0.42975 0.43283 Eigenvalues --- 0.43614 0.44699 0.46105 0.46185 0.47101 Eigenvalues --- 0.47216 0.47494 0.48140 0.48339 0.48429 Eigenvalues --- 0.48660 0.49989 0.50368 0.50794 0.52565 Eigenvalues --- 0.53584 0.53797 0.56148 0.57516 0.61664 Eigenvalues --- 0.64764 0.65501 1.28302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.22715794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51629655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88444 0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07475 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 -0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13709 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 1.06231 -0.00000 0.00000 -0.00000 -0.00000 1.06231 D12 3.13015 -0.00000 0.00000 -0.00000 -0.00000 3.13015 D13 1.96866 -0.00000 0.00000 -0.00001 -0.00001 1.96865 D14 -2.23947 0.00000 0.00000 -0.00001 -0.00001 -2.23948 D15 -0.17163 0.00000 0.00000 -0.00001 -0.00001 -0.17163 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 0.00000 0.00000 0.00000 0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 0.00000 0.00000 -3.01556 D19 0.13193 -0.00000 0.00000 0.00000 0.00000 0.13193 D20 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D23 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13846 D24 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 -0.00000 0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92047 -0.00000 0.00000 -0.00000 -0.00000 -0.92047 D31 1.23290 0.00000 0.00000 -0.00000 -0.00000 1.23290 D32 -3.00053 -0.00000 0.00000 -0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 0.00000 -0.00000 -0.00000 -2.98168 D34 -0.82831 0.00000 0.00000 -0.00000 -0.00000 -0.82831 D35 1.22144 -0.00000 0.00000 -0.00000 -0.00000 1.22144 D36 1.17438 -0.00000 0.00000 -0.00000 -0.00000 1.17438 D37 -2.95543 0.00000 0.00000 -0.00000 -0.00000 -2.95544 D38 -0.90568 -0.00000 0.00000 -0.00000 -0.00000 -0.90568 D39 1.28834 0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 0.00000 0.00000 -0.79386 D41 -2.89777 0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 0.00000 0.00000 1.25173 D44 -0.85218 0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 0.00000 0.00000 -0.00000 -0.00000 -0.83375 D46 -2.91596 -0.00000 0.00000 0.00000 0.00000 -2.91595 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03834 0.00000 0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 -0.00000 0.00000 -0.00000 -0.00000 0.10362 D50 1.18571 -0.00000 0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 0.00000 -0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 0.00000 -0.00000 -0.00000 -0.93555 D53 2.20641 0.00000 0.00000 -0.00000 -0.00000 2.20641 D54 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97207 -0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 -0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13952 D59 1.04899 0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 -0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 -0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84716 -0.00000 0.00000 -0.00002 -0.00002 1.84714 D64 -1.28746 -0.00000 0.00000 -0.00001 -0.00001 -1.28748 D65 -2.27402 -0.00000 0.00000 -0.00002 -0.00002 -2.27404 D66 0.87454 -0.00000 0.00000 -0.00001 -0.00001 0.87453 D67 -0.18418 -0.00000 0.00000 -0.00002 -0.00002 -0.18420 D68 2.96438 -0.00000 0.00000 -0.00001 -0.00001 2.96437 D69 0.00592 -0.00000 0.00000 0.00000 0.00000 0.00592 D70 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D72 -0.00276 -0.00000 0.00000 0.00000 0.00000 -0.00275 D73 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D74 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D75 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D76 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13407 D77 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D82 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D83 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13841 -0.00000 0.00000 -0.00000 -0.00000 -3.13841 D87 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.05887 -0.00000 0.00000 -0.00005 -0.00005 -3.05892 D90 0.08252 -0.00000 0.00000 -0.00005 -0.00005 0.08248 D91 0.08575 -0.00000 0.00000 -0.00005 -0.00005 0.08570 D92 -3.05604 -0.00000 0.00000 -0.00005 -0.00005 -3.05609 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13345 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.267125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570502 2.601814 2 9 0 -3.556453 -0.945773 1.733653 3 9 0 -6.924677 -0.955650 -1.506388 4 8 0 -0.782370 0.315558 -1.214381 5 7 0 -2.183194 1.986165 0.810111 6 7 0 1.563178 -1.044157 0.236806 7 7 0 -1.974627 2.727573 -0.298767 8 7 0 -3.796984 3.457327 0.804362 9 7 0 8.658715 0.774850 -1.744827 10 6 0 -1.502787 -0.184659 -0.115630 11 6 0 -0.864155 -1.546700 0.272590 12 6 0 -1.375821 0.813207 1.054999 13 6 0 -2.968342 -0.395535 -0.486550 14 6 0 -0.773670 -2.474239 -0.935813 15 6 0 0.491474 -1.365344 0.888582 16 6 0 -3.929329 -0.768462 0.445784 17 6 0 -3.407588 -0.220023 -1.795904 18 6 0 2.655856 -0.935370 1.065361 19 6 0 -5.260857 -0.963161 0.138690 20 6 0 -4.734915 -0.405244 -2.157410 21 6 0 -3.278571 2.424583 1.443645 22 6 0 2.396174 -1.184056 2.385795 23 6 0 -5.638405 -0.773929 -1.178606 24 6 0 3.952387 -0.572937 0.483672 25 6 0 -2.967418 3.596913 -0.254010 26 6 0 5.120576 -0.540704 1.252555 27 6 0 4.028804 -0.250341 -0.875052 28 6 0 6.331262 -0.193721 0.685563 29 6 0 5.234931 0.097319 -1.453375 30 6 0 6.394926 0.127951 -0.674330 31 6 0 7.643818 0.485026 -1.264966 32 1 0 -1.519382 -1.987162 1.024898 33 1 0 -0.332473 1.112525 1.137388 34 1 0 -1.699289 0.378640 1.995723 35 1 0 -0.097709 -2.051111 -1.674398 36 1 0 -1.754208 -2.608766 -1.389391 37 1 0 -0.395085 -3.448610 -0.632424 38 1 0 -1.020622 1.253175 -1.304460 39 1 0 -2.679149 0.062844 -2.540883 40 1 0 -5.972217 -1.247837 0.898222 41 1 0 -5.068750 -0.268217 -3.174899 42 1 0 -3.646983 1.972226 2.349103 43 1 0 3.070677 -1.162166 3.224193 44 1 0 -3.088521 4.355639 -1.008751 45 1 0 5.088998 -0.793974 2.302701 46 1 0 3.126135 -0.275777 -1.466834 47 1 0 7.228926 -0.172559 1.286136 48 1 0 5.285643 0.345980 -2.503517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431140 0.000000 3 F 8.721172 4.673638 0.000000 4 O 4.522096 4.239976 6.279265 0.000000 5 N 4.942325 3.366754 6.041697 2.975198 0.000000 6 N 2.557715 5.334872 8.665463 3.075121 4.852508 7 N 5.854565 4.486243 6.287088 2.842119 1.350110 8 N 7.009093 4.506521 5.881870 4.799368 2.183728 9 N 9.329630 12.816814 15.680995 9.467123 11.204553 10 C 3.788352 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121584 6.343818 2.384487 3.809190 12 C 3.544986 2.882662 6.362339 2.397899 1.444871 13 C 4.969661 2.361766 4.123880 2.411196 2.823169 14 C 3.953966 4.148028 6.361333 2.803684 4.993016 15 C 1.743805 4.156429 7.804039 2.978349 4.288662 16 C 5.208513 1.352435 3.580241 3.719489 3.281721 17 C 6.196501 3.606473 3.604841 2.741676 3.627357 18 C 2.533882 6.248160 9.919723 4.310852 5.658350 19 C 6.518445 2.334353 2.339794 4.850027 4.315244 20 C 7.350026 4.101380 2.349859 4.126920 4.586534 21 C 5.786229 3.394204 5.781241 4.212375 1.339189 22 C 1.710787 5.992983 10.103441 5.031228 5.788237 23 C 7.460356 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621296 11.064237 5.107909 6.655894 25 C 6.973524 4.993372 6.160696 4.057589 2.083716 26 C 4.694501 8.699792 12.364144 6.454745 7.741181 27 C 4.962214 8.051404 10.994308 4.856211 6.814004 28 C 6.065376 9.971509 13.457530 7.380577 8.789959 29 C 6.276756 9.409231 12.205229 6.025999 7.982461 30 C 6.749416 10.294718 13.389486 7.200030 8.901723 31 C 8.172472 11.682679 14.641546 8.428044 10.155271 32 H 2.789561 2.395095 6.057115 3.295463 4.034118 33 H 3.240563 3.871197 7.397571 2.523565 2.072565 34 H 3.183477 2.296042 6.430380 3.339085 2.055231 35 H 4.384620 4.979909 6.916340 2.506292 5.178960 36 H 4.821523 3.970773 5.429570 3.086546 5.112262 37 H 3.909519 4.675122 7.043738 3.828528 5.900425 38 H 5.132723 4.527245 6.306944 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328356 3.895420 40 H 6.936095 2.573928 2.602825 5.817371 4.982291 41 H 8.297623 5.180735 2.588621 4.749472 5.411930 42 H 5.647351 2.983571 5.846413 4.863020 2.123997 43 H 2.443170 6.796131 11.060206 6.060576 6.583536 44 H 7.927230 5.987045 6.570656 4.656486 3.121263 45 H 4.424295 8.665488 12.604114 6.933534 7.927280 46 H 4.889415 7.439691 10.073858 3.961039 6.204018 47 H 6.763421 10.822317 14.447695 8.406647 9.668231 48 H 7.096963 9.889637 12.319920 6.203514 8.333899 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022594 2.251759 0.000000 9 N 7.588300 10.907437 12.993787 0.000000 10 C 3.203606 2.955887 4.401567 10.335912 0.000000 11 C 2.479068 4.452978 5.824479 10.007229 1.553616 12 C 3.571688 2.419927 3.593915 10.417889 1.543447 13 C 4.634505 3.282764 4.147005 11.753362 1.526401 14 C 2.980105 5.376520 6.881287 10.009044 2.538993 15 C 1.294806 4.923761 6.454156 8.844156 2.525774 16 C 5.503391 4.074001 4.243040 12.870099 2.558147 17 C 5.433197 3.603209 4.520610 12.107356 2.540244 18 C 1.375602 6.059651 7.810445 6.845168 4.387781 19 C 6.825221 4.961068 4.703909 14.153544 3.846275 20 C 6.768047 4.570371 4.956941 13.451847 3.829383 21 C 6.077101 2.197288 1.320604 12.465424 3.520354 22 C 2.309027 6.450707 7.899277 7.753630 4.738968 23 C 7.344332 5.143725 5.022601 14.391907 4.310509 24 C 2.447716 6.828988 8.740631 5.378872 5.501714 25 C 6.504363 1.320374 1.351967 12.056266 4.057657 26 C 3.733670 7.964304 9.783047 4.820105 6.772565 27 C 2.818809 6.726163 8.821009 4.821162 5.583864 28 C 4.864077 8.859495 10.766877 3.501709 7.874917 29 C 4.200172 7.760740 9.897602 3.502327 6.875022 30 C 5.054681 8.772030 10.823415 2.586346 7.923620 31 C 6.447317 9.923560 12.000360 1.159432 9.242826 32 H 3.318513 4.918137 5.905808 10.903842 2.133096 33 H 3.009289 2.714331 4.196646 9.447892 2.149971 34 H 3.970118 3.295145 3.911263 11.019844 2.194021 35 H 2.724923 5.315167 7.083204 9.201412 2.808495 36 H 4.012178 5.451106 6.766311 10.954641 2.749904 37 H 3.220520 6.383692 7.831299 10.052181 3.485320 38 H 3.785402 2.023708 4.124755 9.701149 1.926958 39 H 5.190217 3.553057 4.895175 11.388056 2.706831 40 H 7.567109 5.763454 5.184498 15.004705 4.704684 41 H 7.498286 5.178851 5.597463 13.841113 4.699171 42 H 6.380137 3.221573 2.148080 13.023985 3.914669 43 H 3.348277 7.279864 8.623229 7.724595 5.746870 44 H 7.235158 2.096529 2.143890 12.302903 4.891474 45 H 4.094132 8.310459 9.963897 5.620194 7.047781 46 H 2.436315 6.033429 8.186818 5.638310 4.822964 47 H 5.827647 9.778961 11.618041 3.482617 8.843523 48 H 4.826862 7.952637 10.154638 3.483842 7.215703 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389898 3.844043 4.482838 17 C 3.536636 3.650108 1.392175 3.571942 4.870412 18 C 3.659602 4.394547 5.859305 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855179 5.814929 20 C 4.710690 4.804967 2.431594 4.632980 6.124949 21 C 4.792897 2.523497 3.431466 5.994564 5.374466 22 C 3.902165 4.470796 6.135973 4.769230 2.429484 23 C 5.049416 5.067308 2.784126 5.159036 6.496034 24 C 4.918521 5.535125 6.990658 5.288242 3.573483 25 C 5.581915 3.463481 3.999214 6.491245 6.155765 26 C 6.147305 6.638921 8.275032 6.577966 4.716046 27 C 5.190249 5.836626 7.009427 5.292747 4.106865 28 C 7.333153 7.781357 9.375351 7.636077 5.959617 29 C 6.548328 7.106791 8.274741 6.556223 5.488582 30 C 7.509686 7.990285 9.379770 7.630763 6.286761 31 C 8.881306 9.319003 10.677044 8.928588 7.695301 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443722 4.166256 2.623095 34 H 2.715432 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717771 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679708 3.753731 3.735306 39 H 3.714897 3.897701 2.124624 3.555824 4.884035 40 H 5.154904 5.039776 3.415740 5.647357 6.464767 41 H 5.585546 5.718325 3.413964 5.322383 6.973641 42 H 4.943569 2.859407 3.756031 6.230381 5.513558 43 H 4.933836 5.327180 7.129312 5.814309 3.485491 44 H 6.436400 4.443110 4.781296 7.211871 7.010412 45 H 6.334665 6.777438 8.535772 6.905225 4.843906 46 H 4.534673 5.273816 6.173974 4.508181 3.698186 47 H 8.271245 8.664111 10.352604 8.618371 6.853761 48 H 7.007783 7.566798 8.529143 6.864882 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742693 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080271 2.420736 0.000000 21 C 3.408042 4.183929 6.830067 4.136323 4.805877 22 C 6.629355 7.218007 1.368512 7.983007 8.491153 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884232 7.712993 1.466531 9.227955 9.081446 25 C 4.524543 4.140071 7.341902 5.119409 4.771188 26 C 9.088649 9.062313 2.503128 10.449561 10.429617 27 C 8.083622 7.493252 2.473753 9.371958 8.858398 28 C 10.279472 10.050053 3.768674 11.630491 11.427489 29 C 9.398939 8.655124 3.749947 10.668686 10.007300 30 C 10.423457 9.872604 4.258852 11.734940 11.240871 31 C 11.765867 11.086594 5.685746 13.061322 12.442751 32 H 2.761964 3.826882 4.305870 3.979017 4.792619 33 H 4.117499 4.453787 3.623420 5.440114 5.704455 34 H 2.948089 4.201561 4.643219 4.234828 5.203654 35 H 4.563077 3.784567 4.041445 5.579339 4.944275 36 H 3.389061 2.933430 5.317398 4.164088 3.785495 37 H 4.564713 4.566469 4.301986 5.517954 5.515595 38 H 3.951069 2.847707 4.891040 4.997441 4.156181 39 H 3.342784 1.079644 6.516418 3.859795 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837106 3.391125 1.079587 42 H 3.348688 4.695140 7.058887 4.013354 5.210050 43 H 7.541528 8.249663 2.209994 8.886754 9.511144 44 H 5.392499 4.653825 8.080506 5.858779 5.166821 45 H 9.207552 9.450924 2.733347 10.575021 10.795970 46 H 7.326693 6.542243 2.658615 8.566904 7.892387 47 H 11.205710 11.074143 4.641507 12.567273 12.451732 48 H 9.739408 8.740329 4.614600 10.950972 10.054636 21 22 23 24 25 21 C 0.000000 22 C 6.790630 0.000000 23 C 4.761879 8.799296 0.000000 24 C 7.886281 2.532457 9.735855 0.000000 25 C 2.086434 7.654694 5.205124 8.112677 0.000000 26 C 8.909272 3.020017 11.032706 1.398887 9.208977 27 C 8.119687 3.764363 9.686136 1.398585 8.008382 28 C 9.988949 4.399599 12.127848 2.417356 10.085492 29 C 9.289166 4.943651 10.911646 2.417915 8.998009 30 C 10.165475 5.203436 12.077613 2.792527 9.993190 31 C 11.419153 6.606940 13.342034 4.219441 11.104242 32 H 4.767975 4.222393 4.826356 5.677431 5.908833 33 H 3.239566 3.778666 6.088961 4.650608 3.879576 34 H 2.642878 4.400795 5.188585 5.927330 4.126346 35 H 6.314421 4.843181 5.707566 4.821364 6.492526 36 H 5.973640 5.788566 4.300935 6.341782 6.424283 37 H 6.864325 4.693504 5.911399 5.330636 7.509959 38 H 3.744678 5.588611 5.044691 5.591326 3.222819 39 H 4.670501 7.182326 3.363508 7.316380 4.219305 40 H 4.586925 8.499818 2.156208 9.956160 5.816190 41 H 5.637984 9.353351 2.136689 9.739555 5.280760 42 H 1.077129 6.817859 4.894064 8.228494 3.142867 43 H 7.506536 1.076265 9.766447 2.938547 8.438325 44 H 3.127194 8.502531 5.730901 8.723106 1.077017 45 H 9.006292 2.722199 11.278168 2.156295 9.524835 46 H 7.535456 4.024992 8.783416 2.139035 7.321206 47 H 10.824854 5.058445 13.115060 3.397051 10.979362 48 H 9.656420 5.881787 11.060941 3.397835 9.151058 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799494 6.116268 8.060037 7.490504 8.366443 33 H 5.699313 4.992801 6.805570 6.224041 7.036307 34 H 6.921564 6.438014 8.156830 7.749763 8.526919 35 H 6.170809 4.572728 7.095843 5.753403 6.921182 36 H 7.649798 6.266574 8.689805 7.495002 8.626084 37 H 6.513952 5.464301 7.587828 6.704077 7.674490 38 H 6.889895 5.285987 7.752671 6.363185 7.526856 39 H 8.694259 6.918794 9.574094 7.988524 9.264292 40 H 11.120955 10.205877 12.350384 11.529945 12.542406 41 H 11.113009 9.383769 12.036154 10.452900 11.739918 42 H 9.186257 8.616999 10.345243 9.841875 10.648118 43 H 2.911299 4.307348 4.244284 5.305652 5.283325 44 H 9.822268 8.478752 10.597154 9.360065 10.388501 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382758 1.079659 3.861655 2.141588 3.387632 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353818 3.321064 0.000000 34 H 9.896316 2.563569 1.772995 0.000000 35 H 8.156645 3.051466 4.239086 4.683859 0.000000 36 H 9.894944 2.504062 4.717409 4.515153 1.770931 37 H 8.972043 2.479232 4.892862 4.822442 1.768374 38 H 8.698514 4.021748 2.540858 3.480892 3.450641 39 H 10.410084 4.273450 4.487582 4.651951 3.447235 40 H 13.895273 4.515571 6.118433 4.701899 6.463240 41 H 12.877291 5.761171 6.552449 6.205403 5.490124 42 H 11.948031 4.685825 3.632260 2.541240 6.706202 43 H 6.616601 5.156177 4.594606 5.160988 5.901279 44 H 11.411853 6.843175 4.766498 5.174297 7.101724 45 H 4.570689 6.835727 5.863876 6.895658 6.655798 46 H 4.585742 5.542419 4.546573 5.975139 3.686199 47 H 2.666959 8.938340 7.671266 8.973314 8.122395 48 H 2.667270 8.012593 6.738473 8.308641 5.950963 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052695 4.603202 2.386700 0.000000 40 H 4.987674 6.187946 5.968682 4.938585 0.000000 41 H 4.433103 6.198567 4.711742 2.494349 4.285583 42 H 6.208415 6.989263 4.556679 5.338015 4.228543 43 H 6.830617 5.666818 6.563636 8.233909 9.337635 44 H 7.101282 8.264534 3.740178 4.576363 6.584163 45 H 7.984641 6.762930 7.384436 9.194485 11.159258 46 H 5.409860 4.812702 4.422631 5.913507 9.450842 47 H 9.684536 8.516978 8.763501 10.624097 13.250543 48 H 7.715653 7.083119 6.483034 7.969911 11.868088 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.392200 7.464392 0.000000 44 H 5.476636 4.155444 9.289764 0.000000 45 H 11.552505 9.163589 2.249074 10.215480 0.000000 46 H 8.371004 8.092590 4.774359 7.764136 4.281443 47 H 13.082157 11.136220 4.693232 11.498730 2.449256 48 H 10.394299 10.294873 6.323547 9.404165 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898411 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252100933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853891952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2588 2159. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000643 -0.000003307 -0.000002145 2 9 0.000000410 -0.000003532 -0.000000815 3 9 0.000000210 -0.000000195 -0.000000645 4 8 -0.000000139 0.000001286 0.000000618 5 7 -0.000000416 -0.000001917 0.000002936 6 7 0.000000307 0.000000162 -0.000001433 7 7 -0.000001125 -0.000000287 0.000004052 8 7 -0.000001084 -0.000002218 0.000004853 9 7 -0.000000379 0.000005277 0.000000562 10 6 0.000000145 -0.000000315 -0.000000027 11 6 0.000000551 -0.000000623 -0.000001882 12 6 -0.000000203 -0.000001807 0.000001359 13 6 0.000000107 -0.000000293 -0.000000317 14 6 0.000000698 0.000001011 -0.000003204 15 6 0.000000365 -0.000001064 -0.000001716 16 6 0.000000178 -0.000001935 -0.000000608 17 6 -0.000000153 0.000001323 0.000000027 18 6 0.000000390 -0.000000557 -0.000001325 19 6 0.000000245 -0.000001901 -0.000000828 20 6 -0.000000053 0.000001393 -0.000000013 21 6 -0.000000704 -0.000002993 0.000003744 22 6 0.000000573 -0.000002500 -0.000001654 23 6 0.000000162 -0.000000194 -0.000000670 24 6 0.000000222 0.000000633 -0.000000933 25 6 -0.000001298 -0.000000486 0.000005444 26 6 0.000000216 -0.000000067 -0.000000990 27 6 -0.000000056 0.000002493 -0.000000444 28 6 0.000000080 0.000001085 -0.000000485 29 6 -0.000000297 0.000003718 -0.000000156 30 6 -0.000000089 0.000003040 -0.000000061 31 6 -0.000000234 0.000004113 0.000000266 32 1 0.000000677 -0.000001911 -0.000002494 33 1 -0.000000323 -0.000001677 0.000001748 34 1 -0.000000033 -0.000003313 0.000000775 35 1 0.000000521 0.000002258 -0.000002679 36 1 0.000000717 0.000001335 -0.000003319 37 1 0.000001038 0.000000738 -0.000004560 38 1 -0.000000596 0.000001444 0.000001929 39 1 -0.000000258 0.000002603 0.000000449 40 1 0.000000423 -0.000003183 -0.000001141 41 1 -0.000000151 0.000002689 0.000000149 42 1 -0.000000535 -0.000004488 0.000003159 43 1 0.000000590 -0.000003429 -0.000001677 44 1 -0.000001504 0.000000328 0.000006341 45 1 0.000000389 -0.000001527 -0.000001318 46 1 -0.000000018 0.000003050 -0.000000457 47 1 0.000000109 0.000000567 -0.000000623 48 1 -0.000000318 0.000005177 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001891 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 0.000000049 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= -3.18D-12 DEPred=-9.27D-12 R= 3.43D-01 Trust test= 3.43D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00133 0.00248 0.00328 0.00369 0.00632 Eigenvalues --- 0.00778 0.00985 0.01402 0.01487 0.01595 Eigenvalues --- 0.01711 0.01876 0.01958 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02228 0.02235 Eigenvalues --- 0.02239 0.02249 0.02257 0.02285 0.02289 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02475 Eigenvalues --- 0.02529 0.02558 0.03197 0.03451 0.04041 Eigenvalues --- 0.04945 0.05194 0.05334 0.05538 0.05670 Eigenvalues --- 0.05750 0.05891 0.05976 0.06354 0.06552 Eigenvalues --- 0.07739 0.08136 0.08611 0.09263 0.12442 Eigenvalues --- 0.14834 0.15369 0.15578 0.15930 0.15985 Eigenvalues --- 0.15999 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16029 0.16058 0.16098 0.16814 0.17138 Eigenvalues --- 0.17914 0.19605 0.20401 0.22033 0.22084 Eigenvalues --- 0.22623 0.23000 0.23280 0.23879 0.24088 Eigenvalues --- 0.24253 0.24593 0.24738 0.25016 0.25061 Eigenvalues --- 0.25142 0.25894 0.26189 0.27256 0.27837 Eigenvalues --- 0.28879 0.29402 0.29901 0.30495 0.31708 Eigenvalues --- 0.33210 0.33673 0.33997 0.34848 0.34977 Eigenvalues --- 0.35032 0.35078 0.35284 0.35446 0.35799 Eigenvalues --- 0.35932 0.35946 0.35991 0.36040 0.36084 Eigenvalues --- 0.36175 0.36352 0.36502 0.36537 0.36637 Eigenvalues --- 0.37287 0.41487 0.42282 0.42974 0.43222 Eigenvalues --- 0.43606 0.44692 0.46050 0.46128 0.47121 Eigenvalues --- 0.47228 0.47475 0.48139 0.48351 0.48504 Eigenvalues --- 0.48666 0.49935 0.50425 0.50907 0.52564 Eigenvalues --- 0.53568 0.53777 0.56212 0.57496 0.61598 Eigenvalues --- 0.64711 0.65486 1.28310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.10312272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37413 0.62587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 -0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 0.00000 -0.00000 1.91253 A5 2.26874 0.00000 -0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 -0.00000 0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 -0.00000 0.00000 -0.00000 1.92970 A12 1.92139 0.00000 -0.00000 0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 -0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 -0.00000 -0.00000 -0.00000 1.91388 A20 1.88444 -0.00000 0.00000 0.00000 0.00000 1.88444 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 -0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 -0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 -0.00000 0.00000 -0.00000 2.03372 A30 1.91595 0.00000 -0.00000 0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.698009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570512 2.601818 2 9 0 -3.556453 -0.945758 1.733658 3 9 0 -6.924678 -0.955651 -1.506382 4 8 0 -0.782369 0.315546 -1.214386 5 7 0 -2.183187 1.986167 0.810099 6 7 0 1.563176 -1.044158 0.236810 7 7 0 -1.974622 2.727568 -0.298784 8 7 0 -3.796970 3.457337 0.804350 9 7 0 8.658705 0.774876 -1.744824 10 6 0 -1.502786 -0.184663 -0.115632 11 6 0 -0.864157 -1.546703 0.272595 12 6 0 -1.375816 0.813209 1.054991 13 6 0 -2.968341 -0.395538 -0.486549 14 6 0 -0.773673 -2.474248 -0.935803 15 6 0 0.491473 -1.365347 0.888586 16 6 0 -3.929329 -0.768456 0.445788 17 6 0 -3.407587 -0.220035 -1.795905 18 6 0 2.655855 -0.935374 1.065364 19 6 0 -5.260858 -0.963153 0.138695 20 6 0 -4.734915 -0.405256 -2.157409 21 6 0 -3.278559 2.424594 1.443636 22 6 0 2.396175 -1.184065 2.385797 23 6 0 -5.638406 -0.773931 -1.178602 24 6 0 3.952385 -0.572937 0.483675 25 6 0 -2.967408 3.596913 -0.254027 26 6 0 5.120580 -0.540740 1.252548 27 6 0 4.028793 -0.250299 -0.875040 28 6 0 6.331265 -0.193751 0.685556 29 6 0 5.234917 0.097367 -1.453363 30 6 0 6.394920 0.127964 -0.674326 31 6 0 7.643810 0.485045 -1.264962 32 1 0 -1.519385 -1.987160 1.024905 33 1 0 -0.332468 1.112524 1.137380 34 1 0 -1.699285 0.378647 1.995718 35 1 0 -0.097710 -2.051126 -1.674390 36 1 0 -1.754211 -2.608774 -1.389382 37 1 0 -0.395092 -3.448619 -0.632409 38 1 0 -1.020622 1.253162 -1.304472 39 1 0 -2.679148 0.062824 -2.540886 40 1 0 -5.972218 -1.247822 0.898229 41 1 0 -5.068750 -0.268236 -3.174900 42 1 0 -3.646968 1.972243 2.349097 43 1 0 3.070679 -1.162177 3.224195 44 1 0 -3.088511 4.355635 -1.008772 45 1 0 5.089009 -0.794045 2.302686 46 1 0 3.126118 -0.275709 -1.466815 47 1 0 7.228934 -0.172618 1.286122 48 1 0 5.285623 0.346061 -2.503498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431145 0.000000 3 F 8.721173 4.673638 0.000000 4 O 4.522102 4.239976 6.279265 0.000000 5 N 4.942336 3.366750 6.041698 2.975199 0.000000 6 N 2.557715 5.334870 8.665461 3.075117 4.852501 7 N 5.854577 4.486239 6.287086 2.842120 1.350110 8 N 7.009103 4.506518 5.881879 4.799371 2.183729 9 N 9.329629 12.816806 15.680989 9.467113 11.204530 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544996 2.882661 6.362340 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148032 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804039 2.978350 4.288661 16 C 5.208516 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248159 9.919723 4.310852 5.658347 19 C 6.518448 2.334353 2.339794 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586538 21 C 5.786238 3.394203 5.781249 4.212378 1.339189 22 C 1.710787 5.992984 10.103442 5.031232 5.788243 23 C 7.460358 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621293 11.064235 5.107906 6.655885 25 C 6.973536 4.993368 6.160700 4.057592 2.083716 26 C 4.694501 8.699794 12.364146 6.454750 7.741191 27 C 4.962213 8.051393 10.994300 4.856193 6.813969 28 C 6.065376 9.971510 13.457530 7.380579 8.789963 29 C 6.276755 9.409219 12.205221 6.025981 7.982424 30 C 6.749416 10.294712 13.389482 7.200022 8.901705 31 C 8.172471 11.682672 14.641541 8.428035 10.155251 32 H 2.789561 2.395098 6.057113 3.295463 4.034118 33 H 3.240574 3.871196 7.397571 2.523566 2.072565 34 H 3.183486 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979913 6.916342 2.506292 5.178961 36 H 4.821520 3.970778 5.429570 3.086544 5.112262 37 H 3.909511 4.675125 7.043736 3.828528 5.900425 38 H 5.132733 4.527243 6.306941 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895424 40 H 6.936097 2.573928 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588621 4.749472 5.411934 42 H 5.647358 2.983570 5.846423 4.863023 2.123997 43 H 2.443170 6.796133 11.060207 6.060581 6.583543 44 H 7.927242 5.987041 6.570658 4.656489 3.121263 45 H 4.424295 8.665497 12.604118 6.933547 7.927309 46 H 4.889413 7.439674 10.073847 3.961006 6.203962 47 H 6.763422 10.822321 14.447698 8.406653 9.668246 48 H 7.096962 9.889621 12.319909 6.203488 8.333847 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022587 2.251759 0.000000 9 N 7.588300 10.907414 12.993758 0.000000 10 C 3.203602 2.955887 4.401569 10.335902 0.000000 11 C 2.479068 4.452977 5.824481 10.007228 1.553616 12 C 3.571681 2.419928 3.593915 10.417872 1.543447 13 C 4.634502 3.282762 4.147010 11.753354 1.526402 14 C 2.980108 5.376520 6.881291 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844156 2.525774 16 C 5.503389 4.073997 4.243042 12.870092 2.558148 17 C 5.433194 3.603211 4.520620 12.107348 2.540244 18 C 1.375602 6.059650 7.810441 6.845168 4.387779 19 C 6.825220 4.961064 4.703913 14.153537 3.846275 20 C 6.768045 4.570371 4.956953 13.451840 3.829383 21 C 6.077094 2.197288 1.320604 12.465397 3.520356 22 C 2.309027 6.450715 7.899281 7.753629 4.738971 23 C 7.344331 5.143723 5.022610 14.391900 4.310510 24 C 2.447715 6.828981 8.740620 5.378871 5.501710 25 C 6.504357 1.320374 1.351967 12.056238 4.057658 26 C 3.733668 7.964319 9.783058 4.820105 6.772569 27 C 2.818810 6.726125 8.820968 4.821162 5.583849 28 C 4.864076 8.859503 10.766880 3.501709 7.874918 29 C 4.200173 7.760700 9.897558 3.502326 6.875006 30 C 5.054680 8.772013 10.823393 2.586346 7.923612 31 C 6.447317 9.923540 12.000334 1.159432 9.242818 32 H 3.318513 4.918136 5.905810 10.903842 2.133096 33 H 3.009280 2.714333 4.196646 9.447872 2.149971 34 H 3.970111 3.295145 3.911263 11.019828 2.194021 35 H 2.724924 5.315168 7.083209 9.201416 2.808496 36 H 4.012180 5.451104 6.766316 10.954645 2.749904 37 H 3.220526 6.383691 7.831302 10.052195 3.485320 38 H 3.785399 2.023709 4.124758 9.701136 1.926958 39 H 5.190214 3.553061 4.895186 11.388048 2.706831 40 H 7.567108 5.763449 5.184500 15.004698 4.704684 41 H 7.498284 5.178852 5.597476 13.841106 4.699171 42 H 6.380128 3.221573 2.148080 13.023958 3.914672 43 H 3.348277 7.279874 8.623234 7.724594 5.746874 44 H 7.235153 2.096529 2.143890 12.302874 4.891476 45 H 4.094130 8.310493 9.963930 5.620194 7.047792 46 H 2.436317 6.033367 8.186756 5.638310 4.822938 47 H 5.827646 9.778980 11.618057 3.482617 8.843528 48 H 4.826863 7.952578 10.154575 3.483841 7.215682 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394544 5.859304 4.258458 2.213747 19 C 4.437278 4.369051 2.443102 4.855181 5.814929 20 C 4.710689 4.804968 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431471 5.994567 5.374465 22 C 3.902165 4.470801 6.135975 4.769228 2.429484 23 C 5.049416 5.067309 2.784126 5.159036 6.496033 24 C 4.918521 5.535117 6.990655 5.288244 3.573483 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147304 6.638928 8.275035 6.577960 4.716045 27 C 5.190249 5.836597 7.009415 5.292761 4.106865 28 C 7.333151 7.781359 9.375352 7.636073 5.959617 29 C 6.548328 7.106762 8.274729 6.556236 5.488581 30 C 7.509685 7.990271 9.379764 7.630767 6.286761 31 C 8.881305 9.318987 10.677036 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753730 3.735308 39 H 3.714895 3.897703 2.124624 3.555821 4.884034 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585544 5.718327 3.413964 5.322380 6.973640 42 H 4.943570 2.859406 3.756037 6.230384 5.513556 43 H 4.933836 5.327186 7.129315 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334662 6.777460 8.535780 6.905211 4.843904 46 H 4.534674 5.273771 6.173955 4.508206 3.698186 47 H 8.271244 8.664122 10.352608 8.618363 6.853760 48 H 7.007784 7.566759 8.529125 6.864902 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742692 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408045 4.183938 6.830062 4.136328 4.805887 22 C 6.629357 7.218008 1.368512 7.983008 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712990 1.466531 9.227953 9.081443 25 C 4.524542 4.140077 7.341901 5.119409 4.771195 26 C 9.088651 9.062316 2.503127 10.449563 10.429619 27 C 8.083611 7.493241 2.473752 9.371949 8.858389 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398927 8.655112 3.749947 10.668676 10.007291 30 C 10.423452 9.872598 4.258852 11.734935 11.240866 31 C 11.765861 11.086587 5.685746 13.061316 12.442746 32 H 2.761964 3.826880 4.305870 3.979017 4.792617 33 H 4.117499 4.453789 3.623416 5.440113 5.704457 34 H 2.948088 4.201562 4.643216 4.234827 5.203654 35 H 4.563080 3.784567 4.041444 5.579342 4.944276 36 H 3.389065 2.933426 5.317398 4.164092 3.785492 37 H 4.564715 4.566466 4.301989 5.517955 5.515592 38 H 3.951067 2.847704 4.891042 4.997438 4.156179 39 H 3.342784 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348693 4.695150 7.058880 4.013361 5.210061 43 H 7.541530 8.249665 2.209994 8.886756 9.511146 44 H 5.392497 4.653831 8.080505 5.858778 5.166827 45 H 9.207559 9.450931 2.733346 10.575027 10.795976 46 H 7.326676 6.542225 2.658615 8.566890 7.892372 47 H 11.205714 11.074147 4.641507 12.567277 12.451735 48 H 9.739393 8.740312 4.614599 10.950958 10.054622 21 22 23 24 25 21 C 0.000000 22 C 6.790633 0.000000 23 C 4.761887 8.799297 0.000000 24 C 7.886271 2.532456 9.735852 0.000000 25 C 2.086434 7.654701 5.205127 8.112668 0.000000 26 C 8.909280 3.020017 11.032708 1.398887 9.208990 27 C 8.119649 3.764361 9.686127 1.398585 8.008341 28 C 9.988950 4.399599 12.127848 2.417356 10.085498 29 C 9.289126 4.943650 10.911636 2.417915 8.997965 30 C 10.165455 5.203435 12.077609 2.792527 9.993170 31 C 11.419129 6.606939 13.342028 4.219440 11.104218 32 H 4.767977 4.222393 4.826354 5.677431 5.908834 33 H 3.239564 3.778672 6.088962 4.650599 3.879576 34 H 2.642877 4.400798 5.188585 5.927323 4.126345 35 H 6.314425 4.843178 5.707569 4.821364 6.492530 36 H 5.973644 5.788565 4.300935 6.341783 6.424285 37 H 6.864327 4.693500 5.911398 5.330642 7.509961 38 H 3.744681 5.588620 5.044688 5.591324 3.222822 39 H 4.670511 7.182328 3.363508 7.316378 4.219314 40 H 4.586928 8.499820 2.156208 9.956158 5.816188 41 H 5.637995 9.353352 2.136689 9.739553 5.280768 42 H 1.077129 6.817860 4.894074 8.228482 3.142867 43 H 7.506540 1.076265 9.766448 2.938547 8.438333 44 H 3.127194 8.502539 5.730904 8.723098 1.077017 45 H 9.006320 2.722201 11.278173 2.156295 9.524870 46 H 7.535400 4.024990 8.783403 2.139035 7.321142 47 H 10.824867 5.058446 13.115063 3.397051 10.979382 48 H 9.656365 5.881785 11.060928 3.397835 9.150994 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490506 8.366443 33 H 5.699323 4.992766 6.805573 6.224007 7.036290 34 H 6.921571 6.437989 8.156831 7.749738 8.526906 35 H 6.170801 4.572741 7.095837 5.753416 6.921185 36 H 7.649792 6.266585 8.689801 7.495013 8.626087 37 H 6.513944 5.464327 7.587824 6.704102 7.674501 38 H 6.889906 5.285962 7.752677 6.363160 7.526846 39 H 8.694262 6.918783 9.574095 7.988512 9.264286 40 H 11.120957 10.205869 12.350384 11.529936 12.542401 41 H 11.113011 9.383760 12.036154 10.452890 11.739914 42 H 9.186262 8.616964 10.345242 9.841837 10.648097 43 H 2.911300 4.307346 4.244285 5.305650 5.283324 44 H 9.822283 8.478711 10.597162 9.360020 10.388480 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353800 3.321064 0.000000 34 H 9.896301 2.563569 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683859 0.000000 36 H 9.894948 2.504063 4.717408 4.515153 1.770931 37 H 8.972055 2.479231 4.892862 4.822441 1.768374 38 H 8.698502 4.021748 2.540861 3.480893 3.450642 39 H 10.410077 4.273447 4.487585 4.651952 3.447234 40 H 13.895267 4.515572 6.118432 4.701898 6.463244 41 H 12.877285 5.761168 6.552452 6.205404 5.490125 42 H 11.948007 4.685827 3.632257 2.541239 6.706205 43 H 6.616600 5.156177 4.594613 5.160993 5.901276 44 H 11.411828 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835724 5.863903 6.895678 6.655783 46 H 4.585742 5.542421 4.546519 5.975101 3.686226 47 H 2.666959 8.938339 7.671279 8.973323 8.122385 48 H 2.667270 8.012595 6.738427 8.308607 5.950983 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052688 4.603198 2.386699 0.000000 40 H 4.987679 6.187948 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208420 6.989266 4.556681 5.338024 4.228549 43 H 6.830615 5.666814 6.563645 8.233911 9.337636 44 H 7.101283 8.264536 3.740180 4.576372 6.584159 45 H 7.984628 6.762907 7.384460 9.194492 11.159264 46 H 5.409880 4.812745 4.422584 5.913488 9.450829 47 H 9.684528 8.516967 8.763516 10.624101 13.250546 48 H 7.715670 7.083155 6.482995 7.969893 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128275 0.000000 43 H 10.392201 7.464394 0.000000 44 H 5.476645 4.155445 9.289774 0.000000 45 H 11.552510 9.163613 2.249079 10.215518 0.000000 46 H 8.370990 8.092538 4.774355 7.764069 4.281443 47 H 13.082160 11.136229 4.693234 11.498752 2.449256 48 H 10.394286 10.294821 6.323545 9.404096 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253130567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854921659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2437 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003327 -0.000002029 2 9 0.000000389 -0.000003536 -0.000000932 3 9 0.000000166 -0.000000197 -0.000000691 4 8 -0.000000217 0.000001408 0.000000625 5 7 -0.000000670 -0.000001798 0.000003016 6 7 0.000000359 0.000000173 -0.000001380 7 7 -0.000000911 -0.000000250 0.000004075 8 7 -0.000001142 -0.000002349 0.000005172 9 7 -0.000000491 0.000005172 0.000000628 10 6 -0.000000008 -0.000000332 -0.000000000 11 6 0.000000469 -0.000000659 -0.000001924 12 6 -0.000000235 -0.000001868 0.000001343 13 6 0.000000035 -0.000000318 -0.000000185 14 6 0.000000708 0.000001023 -0.000003200 15 6 0.000000526 -0.000001050 -0.000001792 16 6 0.000000252 -0.000001895 -0.000000659 17 6 -0.000000045 0.000001353 0.000000118 18 6 0.000000305 -0.000000600 -0.000001380 19 6 0.000000330 -0.000001910 -0.000000801 20 6 -0.000000064 0.000001416 -0.000000107 21 6 -0.000000657 -0.000003110 0.000003674 22 6 0.000000530 -0.000002478 -0.000001657 23 6 0.000000124 -0.000000238 -0.000000494 24 6 0.000000184 0.000000626 -0.000000933 25 6 -0.000001207 -0.000000611 0.000005220 26 6 0.000000173 -0.000000049 -0.000000956 27 6 -0.000000045 0.000002481 -0.000000448 28 6 0.000000058 0.000001092 -0.000000407 29 6 -0.000000319 0.000003662 -0.000000172 30 6 -0.000000232 0.000002969 -0.000000100 31 6 0.000000079 0.000004327 0.000000101 32 1 0.000000692 -0.000001903 -0.000002481 33 1 -0.000000315 -0.000001675 0.000001686 34 1 -0.000000010 -0.000003290 0.000000767 35 1 0.000000519 0.000002259 -0.000002664 36 1 0.000000721 0.000001328 -0.000003312 37 1 0.000001047 0.000000734 -0.000004560 38 1 -0.000000527 0.000001449 0.000001924 39 1 -0.000000233 0.000002615 0.000000405 40 1 0.000000438 -0.000003184 -0.000001162 41 1 -0.000000174 0.000002702 0.000000116 42 1 -0.000000515 -0.000004400 0.000003071 43 1 0.000000568 -0.000003419 -0.000001671 44 1 -0.000001526 0.000000383 0.000006319 45 1 0.000000392 -0.000001477 -0.000001310 46 1 -0.000000026 0.000003007 -0.000000457 47 1 0.000000150 0.000000612 -0.000000600 48 1 -0.000000295 0.000005134 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000039 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 72 DE= 3.91D-11 DEPred=-1.70D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00111 0.00231 0.00321 0.00373 0.00626 Eigenvalues --- 0.00786 0.00984 0.01405 0.01478 0.01596 Eigenvalues --- 0.01710 0.01876 0.01958 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02200 0.02228 0.02236 Eigenvalues --- 0.02239 0.02249 0.02257 0.02285 0.02286 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02477 Eigenvalues --- 0.02529 0.02557 0.03219 0.03464 0.04075 Eigenvalues --- 0.04945 0.05201 0.05358 0.05542 0.05672 Eigenvalues --- 0.05753 0.05894 0.05989 0.06360 0.06626 Eigenvalues --- 0.07745 0.08187 0.08643 0.09301 0.12474 Eigenvalues --- 0.14975 0.15379 0.15602 0.15926 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16029 0.16059 0.16097 0.16807 0.17151 Eigenvalues --- 0.17977 0.19714 0.20410 0.22044 0.22085 Eigenvalues --- 0.22639 0.23144 0.23288 0.23945 0.24099 Eigenvalues --- 0.24278 0.24592 0.24743 0.25014 0.25059 Eigenvalues --- 0.25137 0.25898 0.26246 0.27269 0.27941 Eigenvalues --- 0.28893 0.29439 0.29904 0.30523 0.31790 Eigenvalues --- 0.33217 0.33687 0.34040 0.34820 0.34977 Eigenvalues --- 0.35026 0.35061 0.35299 0.35442 0.35800 Eigenvalues --- 0.35932 0.35944 0.35987 0.36040 0.36087 Eigenvalues --- 0.36175 0.36359 0.36500 0.36531 0.36639 Eigenvalues --- 0.37311 0.41485 0.42263 0.42978 0.43307 Eigenvalues --- 0.43599 0.44745 0.46107 0.46309 0.47121 Eigenvalues --- 0.47228 0.47480 0.48137 0.48340 0.48479 Eigenvalues --- 0.48667 0.49977 0.50410 0.50906 0.52651 Eigenvalues --- 0.53584 0.53778 0.56199 0.57503 0.61759 Eigenvalues --- 0.64708 0.65499 1.28350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.01323329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51389 0.48611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 -0.00000 2.49515 R13 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 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0.00000 -0.00000 -0.00285 D96 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 -0.00000 0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 -0.00000 -0.00000 0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D111 3.13344 -0.00000 0.00000 -0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 -0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 -0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 -0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.008781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570496 2.601819 2 9 0 -3.556456 -0.945771 1.733653 3 9 0 -6.924674 -0.955657 -1.506394 4 8 0 -0.782368 0.315558 -1.214378 5 7 0 -2.183198 1.986167 0.810109 6 7 0 1.563179 -1.044155 0.236810 7 7 0 -1.974630 2.727574 -0.298770 8 7 0 -3.796987 3.457330 0.804357 9 7 0 8.658714 0.774848 -1.744833 10 6 0 -1.502787 -0.184658 -0.115627 11 6 0 -0.864155 -1.546698 0.272596 12 6 0 -1.375824 0.813210 1.055000 13 6 0 -2.968341 -0.395536 -0.486550 14 6 0 -0.773669 -2.474239 -0.935805 15 6 0 0.491475 -1.365340 0.888587 16 6 0 -3.929330 -0.768463 0.445783 17 6 0 -3.407585 -0.220027 -1.795905 18 6 0 2.655857 -0.935368 1.065362 19 6 0 -5.260857 -0.963163 0.138687 20 6 0 -4.734911 -0.405250 -2.157413 21 6 0 -3.278575 2.424586 1.443642 22 6 0 2.396177 -1.184052 2.385797 23 6 0 -5.638402 -0.773935 -1.178610 24 6 0 3.952388 -0.572936 0.483673 25 6 0 -2.967420 3.596914 -0.254014 26 6 0 5.120581 -0.540725 1.252549 27 6 0 4.028800 -0.250321 -0.875047 28 6 0 6.331267 -0.193742 0.685556 29 6 0 5.234926 0.097339 -1.453372 30 6 0 6.394926 0.127950 -0.674332 31 6 0 7.643818 0.485023 -1.264970 32 1 0 -1.519382 -1.987158 1.024905 33 1 0 -0.332477 1.112528 1.137393 34 1 0 -1.699295 0.378644 1.995724 35 1 0 -0.097708 -2.051113 -1.674391 36 1 0 -1.754208 -2.608767 -1.389383 37 1 0 -0.395084 -3.448610 -0.632413 38 1 0 -1.020623 1.253174 -1.304461 39 1 0 -2.679144 0.062840 -2.540883 40 1 0 -5.972218 -1.247839 0.898217 41 1 0 -5.068744 -0.268225 -3.174904 42 1 0 -3.646988 1.972230 2.349099 43 1 0 3.070681 -1.162161 3.224195 44 1 0 -3.088522 4.355639 -1.008757 45 1 0 5.089007 -0.794012 2.302692 46 1 0 3.126128 -0.275741 -1.466825 47 1 0 7.228935 -0.172598 1.286124 48 1 0 5.285635 0.346015 -2.503511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522095 4.239977 6.279265 0.000000 5 N 4.942328 3.366754 6.041698 2.975198 0.000000 6 N 2.557715 5.334874 8.665462 3.075119 4.852511 7 N 5.854567 4.486243 6.287088 2.842120 1.350110 8 N 7.009097 4.506522 5.881874 4.799370 2.183729 9 N 9.329630 12.816817 15.680991 9.467120 11.204556 10 C 3.788353 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121585 6.343818 2.384486 3.809190 12 C 3.544989 2.882662 6.362339 2.397900 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823169 14 C 3.953966 4.148027 6.361330 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978348 4.288663 16 C 5.208517 1.352435 3.580241 3.719489 3.281721 17 C 6.196502 3.606473 3.604841 2.741676 3.627358 18 C 2.533882 6.248165 9.919724 4.310850 5.658354 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350028 4.101380 2.349859 4.126920 4.586535 21 C 5.786233 3.394206 5.781245 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031226 5.788242 23 C 7.460360 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621300 11.064236 5.107907 6.655899 25 C 6.973527 4.993373 6.160700 4.057591 2.083716 26 C 4.694500 8.699799 12.364146 6.454747 7.741197 27 C 4.962213 8.051403 10.994302 4.856203 6.813996 28 C 6.065376 9.971516 13.457530 7.380579 8.789973 29 C 6.276755 9.409230 12.205223 6.025991 7.982455 30 C 6.749416 10.294721 13.389483 7.200028 8.901727 31 C 8.172472 11.682682 14.641543 8.428042 10.155275 32 H 2.789562 2.395096 6.057116 3.295463 4.034117 33 H 3.240563 3.871197 7.397571 2.523567 2.072565 34 H 3.183482 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979908 6.916336 2.506293 5.178961 36 H 4.821523 3.970770 5.429565 3.086547 5.112261 37 H 3.909518 4.675120 7.043734 3.828528 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328356 3.895420 40 H 6.936100 2.573928 2.602825 5.817371 4.982292 41 H 8.297624 5.180735 2.588621 4.749472 5.411930 42 H 5.647356 2.983572 5.846416 4.863021 2.123997 43 H 2.443170 6.796138 11.060209 6.060575 6.583541 44 H 7.927232 5.987047 6.570660 4.656488 3.121264 45 H 4.424294 8.665499 12.604118 6.933539 7.927304 46 H 4.889414 7.439686 10.073850 3.961023 6.203998 47 H 6.763421 10.822326 14.447697 8.406651 9.668252 48 H 7.096963 9.889633 12.319911 6.203503 8.333885 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588300 10.907440 12.993790 0.000000 10 C 3.203606 2.955887 4.401568 10.335912 0.000000 11 C 2.479068 4.452978 5.824480 10.007228 1.553616 12 C 3.571691 2.419928 3.593915 10.417893 1.543447 13 C 4.634504 3.282764 4.147007 11.753361 1.526402 14 C 2.980104 5.376521 6.881288 10.009043 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525774 16 C 5.503392 4.074001 4.243043 12.870099 2.558148 17 C 5.433195 3.603210 4.520614 12.107351 2.540244 18 C 1.375602 6.059654 7.810450 6.845168 4.387781 19 C 6.825221 4.961068 4.703912 14.153543 3.846275 20 C 6.768045 4.570371 4.956945 13.451841 3.829383 21 C 6.077104 2.197288 1.320604 12.465428 3.520355 22 C 2.309027 6.450710 7.899282 7.753629 4.738969 23 C 7.344331 5.143725 5.022606 14.391903 4.310510 24 C 2.447715 6.828992 8.740635 5.378872 5.501714 25 C 6.504365 1.320374 1.351967 12.056268 4.057658 26 C 3.733669 7.964320 9.783064 4.820105 6.772570 27 C 2.818810 6.726152 8.820999 4.821162 5.583859 28 C 4.864077 8.859509 10.766893 3.501709 7.874921 29 C 4.200173 7.760731 9.897593 3.502327 6.875017 30 C 5.054680 8.772033 10.823419 2.586346 7.923620 31 C 6.447317 9.923563 12.000364 1.159432 9.242826 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009293 2.714332 4.196646 9.447898 2.149971 34 H 3.970122 3.295145 3.911263 11.019850 2.194021 35 H 2.724922 5.315169 7.083206 9.201410 2.808495 36 H 4.012177 5.451106 6.766312 10.954640 2.749904 37 H 3.220519 6.383692 7.831300 10.052181 3.485320 38 H 3.785402 2.023709 4.124756 9.701149 1.926958 39 H 5.190214 3.553058 4.895178 11.388050 2.706831 40 H 7.567110 5.763454 5.184502 15.004705 4.704684 41 H 7.498284 5.178851 5.597467 13.841106 4.699171 42 H 6.380140 3.221573 2.148080 13.023990 3.914670 43 H 3.348277 7.279868 8.623235 7.724595 5.746872 44 H 7.235160 2.096529 2.143890 12.302903 4.891476 45 H 4.094130 8.310483 9.963925 5.620195 7.047789 46 H 2.436317 6.033405 8.186795 5.638310 4.822954 47 H 5.827646 9.778981 11.618065 3.482617 8.843529 48 H 4.826863 7.952619 10.154619 3.483842 7.215696 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389899 3.844041 4.482840 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394552 5.859305 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814930 20 C 4.710690 4.804967 2.431594 4.632977 6.124949 21 C 4.792898 2.523497 3.431468 5.994565 5.374468 22 C 3.902165 4.470801 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784126 5.159033 6.496034 24 C 4.918521 5.535130 6.990658 5.288240 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147304 6.638934 8.275035 6.577960 4.716045 27 C 5.190249 5.836621 7.009422 5.292751 4.106865 28 C 7.333152 7.781368 9.375354 7.636072 5.959617 29 C 6.548328 7.106787 8.274737 6.556227 5.488582 30 C 7.509685 7.990290 9.379769 7.630761 6.286761 31 C 8.881306 9.319008 10.677042 8.928587 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715432 1.085561 2.893357 4.193994 3.011097 35 H 2.152355 4.157824 3.520289 1.086954 2.717771 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735306 39 H 3.714897 3.897701 2.124624 3.555823 4.884034 40 H 5.154904 5.039776 3.415740 5.647354 6.464768 41 H 5.585546 5.718325 3.413964 5.322380 6.973640 42 H 4.943570 2.859407 3.756033 6.230381 5.513560 43 H 4.933836 5.327185 7.129315 5.814308 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334663 6.777458 8.535778 6.905215 4.843904 46 H 4.534674 5.273802 6.173965 4.508191 3.698186 47 H 8.271244 8.664127 10.352608 8.618363 6.853760 48 H 7.007784 7.566789 8.529135 6.864889 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742692 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408044 4.183931 6.830072 4.136326 4.805880 22 C 6.629359 7.218007 1.368512 7.983011 8.491154 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712990 1.466531 9.227956 9.081443 25 C 4.524545 4.140074 7.341906 5.119411 4.771192 26 C 9.088654 9.062314 2.503127 10.449565 10.429617 27 C 8.083619 7.493245 2.473753 9.371954 8.858391 28 C 10.279476 10.050053 3.768673 11.630495 11.427489 29 C 9.398935 8.655117 3.749947 10.668682 10.007293 30 C 10.423458 9.872600 4.258852 11.734939 11.240867 31 C 11.765868 11.086590 5.685746 13.061321 12.442747 32 H 2.761965 3.826883 4.305870 3.979018 4.792620 33 H 4.117499 4.453788 3.623425 5.440114 5.704456 34 H 2.948088 4.201560 4.643226 4.234827 5.203653 35 H 4.563075 3.784564 4.041443 5.579336 4.944272 36 H 3.389058 2.933428 5.317397 4.164084 3.785492 37 H 4.564711 4.566467 4.301985 5.517951 5.515592 38 H 3.951068 2.847704 4.891041 4.997439 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695142 7.058892 4.013356 5.210052 43 H 7.541533 8.249663 2.209994 8.886759 9.511145 44 H 5.392501 4.653829 8.080509 5.858782 5.166825 45 H 9.207560 9.450927 2.733346 10.575028 10.795973 46 H 7.326686 6.542232 2.658615 8.566897 7.892377 47 H 11.205717 11.074145 4.641507 12.567279 12.451733 48 H 9.739403 8.740319 4.614600 10.950965 10.054626 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761882 8.799299 0.000000 24 C 7.886287 2.532456 9.735854 0.000000 25 C 2.086434 7.654699 5.205127 8.112680 0.000000 26 C 8.909288 3.020017 11.032708 1.398887 9.208993 27 C 8.119679 3.764362 9.686130 1.398585 8.008370 28 C 9.988964 4.399599 12.127849 2.417356 10.085507 29 C 9.289159 4.943650 10.911640 2.417915 8.997998 30 C 10.165480 5.203435 12.077611 2.792527 9.993193 31 C 11.419157 6.606939 13.342031 4.219441 11.104245 32 H 4.767976 4.222393 4.826357 5.677431 5.908834 33 H 3.239565 3.778670 6.088962 4.650614 3.879576 34 H 2.642878 4.400803 5.188584 5.927337 4.126346 35 H 6.314422 4.843180 5.707563 4.821362 6.492529 36 H 5.973640 5.788566 4.300930 6.341781 6.424284 37 H 6.864325 4.693502 5.911396 5.330635 7.509961 38 H 3.744679 5.588613 5.044689 5.591327 3.222821 39 H 4.670503 7.182326 3.363508 7.316377 4.219308 40 H 4.586928 8.499823 2.156208 9.956162 5.816192 41 H 5.637987 9.353351 2.136689 9.739551 5.280763 42 H 1.077129 6.817866 4.894066 8.228500 3.142867 43 H 7.506542 1.076265 9.766450 2.938547 8.438329 44 H 3.127194 8.502534 5.730905 8.723108 1.077017 45 H 9.006319 2.722200 11.278172 2.156295 9.524862 46 H 7.535437 4.024991 8.783408 2.139035 7.321181 47 H 10.824876 5.058445 13.115063 3.397051 10.979385 48 H 9.656405 5.881786 11.060933 3.397835 9.151038 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116269 8.060036 7.490505 8.366443 33 H 5.699329 4.992796 6.805585 6.224038 7.036313 34 H 6.921579 6.438012 8.156843 7.749762 8.526926 35 H 6.170802 4.572732 7.095837 5.753406 6.921180 36 H 7.649793 6.266577 8.689799 7.495005 8.626083 37 H 6.513942 5.464310 7.587820 6.704084 7.674489 38 H 6.889903 5.285978 7.752678 6.363178 7.526856 39 H 8.694259 6.918786 9.574093 7.988516 9.264287 40 H 11.120961 10.205875 12.350388 11.529942 12.542407 41 H 11.113008 9.383761 12.036152 10.452891 11.739913 42 H 9.186274 8.616993 10.345259 9.841870 10.648124 43 H 2.911299 4.307346 4.244284 5.305651 5.283324 44 H 9.822284 8.478739 10.597169 9.360053 10.388502 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353825 3.321062 0.000000 34 H 9.896322 2.563567 1.772995 0.000000 35 H 8.156644 3.051466 4.239089 4.683860 0.000000 36 H 9.894943 2.504062 4.717410 4.515151 1.770931 37 H 8.972042 2.479232 4.892864 4.822442 1.768374 38 H 8.698514 4.021748 2.540861 3.480893 3.450642 39 H 10.410079 4.273451 4.487584 4.651950 3.447233 40 H 13.895273 4.515573 6.118433 4.701898 6.463237 41 H 12.877284 5.761172 6.552450 6.205402 5.490121 42 H 11.948036 4.685825 3.632259 2.541240 6.706202 43 H 6.616600 5.156178 4.594610 5.160997 5.901277 44 H 11.411854 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835725 5.863898 6.895679 6.655787 46 H 4.585742 5.542420 4.546558 5.975129 3.686210 47 H 2.666960 8.938339 7.671285 8.973332 8.122387 48 H 2.667271 8.012594 6.738464 8.308635 5.950970 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052694 4.603201 2.386698 0.000000 40 H 4.987670 6.187943 5.968680 4.938585 0.000000 41 H 4.433100 6.198565 4.711740 2.494348 4.285583 42 H 6.208414 6.989263 4.556680 5.338016 4.228546 43 H 6.830617 5.666816 6.563637 8.233908 9.337641 44 H 7.101284 8.264535 3.740179 4.576367 6.584165 45 H 7.984631 6.762913 7.384450 9.194486 11.159266 46 H 5.409869 4.812720 4.422611 5.913495 9.450836 47 H 9.684529 8.516966 8.763513 10.624097 13.250549 48 H 7.715659 7.083131 6.483020 7.969899 11.868082 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392200 7.464400 0.000000 44 H 5.476641 4.155445 9.289767 0.000000 45 H 11.552507 9.163616 2.249076 10.215506 0.000000 46 H 8.370992 8.092573 4.774357 7.764109 4.281443 47 H 13.082156 11.136242 4.693232 11.498753 2.449256 48 H 10.394288 10.294860 6.323546 9.404141 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249400599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851191684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003323 -0.000002111 2 9 0.000000400 -0.000003533 -0.000000868 3 9 0.000000196 -0.000000195 -0.000000671 4 8 -0.000000228 0.000001391 0.000000637 5 7 -0.000000573 -0.000001817 0.000002965 6 7 0.000000305 0.000000200 -0.000001410 7 7 -0.000000923 -0.000000215 0.000003936 8 7 -0.000001039 -0.000002341 0.000005118 9 7 -0.000000406 0.000005212 0.000000587 10 6 0.000000069 -0.000000352 -0.000000036 11 6 0.000000517 -0.000000624 -0.000001919 12 6 -0.000000211 -0.000001917 0.000001347 13 6 0.000000088 -0.000000283 -0.000000215 14 6 0.000000713 0.000001021 -0.000003202 15 6 0.000000446 -0.000001092 -0.000001737 16 6 0.000000228 -0.000001905 -0.000000616 17 6 -0.000000134 0.000001341 0.000000036 18 6 0.000000381 -0.000000605 -0.000001321 19 6 0.000000263 -0.000001907 -0.000000822 20 6 -0.000000051 0.000001401 -0.000000054 21 6 -0.000000829 -0.000002977 0.000003728 22 6 0.000000521 -0.000002499 -0.000001642 23 6 0.000000136 -0.000000209 -0.000000590 24 6 0.000000209 0.000000624 -0.000000914 25 6 -0.000001260 -0.000000678 0.000005349 26 6 0.000000226 -0.000000059 -0.000000991 27 6 -0.000000008 0.000002509 -0.000000467 28 6 0.000000064 0.000001116 -0.000000603 29 6 -0.000000130 0.000003705 -0.000000086 30 6 -0.000000117 0.000003007 -0.000000127 31 6 -0.000000321 0.000004198 0.000000287 32 1 0.000000676 -0.000001903 -0.000002471 33 1 -0.000000315 -0.000001662 0.000001685 34 1 -0.000000021 -0.000003302 0.000000786 35 1 0.000000515 0.000002259 -0.000002663 36 1 0.000000716 0.000001328 -0.000003314 37 1 0.000001047 0.000000735 -0.000004558 38 1 -0.000000532 0.000001456 0.000001932 39 1 -0.000000227 0.000002597 0.000000417 40 1 0.000000437 -0.000003178 -0.000001146 41 1 -0.000000161 0.000002691 0.000000139 42 1 -0.000000509 -0.000004425 0.000003106 43 1 0.000000573 -0.000003415 -0.000001673 44 1 -0.000001513 0.000000362 0.000006321 45 1 0.000000392 -0.000001513 -0.000001315 46 1 -0.000000058 0.000003037 -0.000000468 47 1 0.000000117 0.000000577 -0.000000616 48 1 -0.000000320 0.000005162 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006321 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000022 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 73 DE= 1.27D-11 DEPred=-1.01D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00126 0.00244 0.00317 0.00365 0.00624 Eigenvalues --- 0.00782 0.00982 0.01398 0.01481 0.01596 Eigenvalues --- 0.01711 0.01876 0.01959 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02235 Eigenvalues --- 0.02239 0.02250 0.02257 0.02285 0.02287 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02476 Eigenvalues --- 0.02529 0.02558 0.03220 0.03446 0.04047 Eigenvalues --- 0.04946 0.05200 0.05331 0.05545 0.05671 Eigenvalues --- 0.05751 0.05894 0.05991 0.06349 0.06580 Eigenvalues --- 0.07748 0.08142 0.08586 0.09275 0.12425 Eigenvalues --- 0.14903 0.15386 0.15566 0.15934 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16030 0.16059 0.16098 0.16805 0.17135 Eigenvalues --- 0.17956 0.19620 0.20360 0.22037 0.22097 Eigenvalues --- 0.22643 0.23051 0.23277 0.23916 0.24082 Eigenvalues --- 0.24277 0.24599 0.24738 0.25011 0.25057 Eigenvalues --- 0.25134 0.25886 0.26204 0.27269 0.27885 Eigenvalues --- 0.28862 0.29449 0.29926 0.30527 0.31739 Eigenvalues --- 0.33210 0.33692 0.34083 0.34812 0.34977 Eigenvalues --- 0.35024 0.35061 0.35310 0.35439 0.35807 Eigenvalues --- 0.35932 0.35944 0.35985 0.36040 0.36090 Eigenvalues --- 0.36177 0.36358 0.36501 0.36530 0.36638 Eigenvalues --- 0.37375 0.41453 0.42255 0.42980 0.43358 Eigenvalues --- 0.43630 0.44734 0.46114 0.46237 0.47060 Eigenvalues --- 0.47218 0.47480 0.48138 0.48367 0.48501 Eigenvalues --- 0.48677 0.49949 0.50409 0.50931 0.52625 Eigenvalues --- 0.53571 0.53783 0.56213 0.57500 0.61663 Eigenvalues --- 0.64676 0.65496 1.28327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.14811190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60207 0.39793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 -0.00000 0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 0.00000 2.49515 R13 2.49558 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2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 -0.00000 0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 -0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.467130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570501 2.601819 2 9 0 -3.556456 -0.945766 1.733655 3 9 0 -6.924675 -0.955655 -1.506390 4 8 0 -0.782368 0.315554 -1.214381 5 7 0 -2.183194 1.986167 0.810106 6 7 0 1.563178 -1.044156 0.236810 7 7 0 -1.974627 2.727572 -0.298775 8 7 0 -3.796982 3.457332 0.804354 9 7 0 8.658711 0.774857 -1.744830 10 6 0 -1.502786 -0.184660 -0.115629 11 6 0 -0.864155 -1.546700 0.272596 12 6 0 -1.375821 0.813210 1.054997 13 6 0 -2.968341 -0.395537 -0.486550 14 6 0 -0.773670 -2.474242 -0.935804 15 6 0 0.491474 -1.365342 0.888587 16 6 0 -3.929329 -0.768460 0.445785 17 6 0 -3.407586 -0.220030 -1.795905 18 6 0 2.655856 -0.935370 1.065363 19 6 0 -5.260857 -0.963159 0.138689 20 6 0 -4.734912 -0.405252 -2.157412 21 6 0 -3.278570 2.424589 1.443639 22 6 0 2.396176 -1.184056 2.385797 23 6 0 -5.638403 -0.773934 -1.178608 24 6 0 3.952387 -0.572936 0.483673 25 6 0 -2.967416 3.596914 -0.254019 26 6 0 5.120581 -0.540731 1.252549 27 6 0 4.028797 -0.250312 -0.875044 28 6 0 6.331266 -0.193746 0.685556 29 6 0 5.234923 0.097349 -1.453369 30 6 0 6.394924 0.127955 -0.674330 31 6 0 7.643815 0.485030 -1.264968 32 1 0 -1.519383 -1.987159 1.024905 33 1 0 -0.332474 1.112527 1.137388 34 1 0 -1.699292 0.378645 1.995722 35 1 0 -0.097709 -2.051118 -1.674391 36 1 0 -1.754209 -2.608769 -1.389383 37 1 0 -0.395087 -3.448613 -0.632412 38 1 0 -1.020623 1.253170 -1.304465 39 1 0 -2.679145 0.062834 -2.540884 40 1 0 -5.972218 -1.247833 0.898221 41 1 0 -5.068746 -0.268229 -3.174902 42 1 0 -3.646982 1.972234 2.349098 43 1 0 3.070680 -1.162166 3.224195 44 1 0 -3.088518 4.355638 -1.008762 45 1 0 5.089008 -0.794025 2.302689 46 1 0 3.126124 -0.275729 -1.466821 47 1 0 7.228935 -0.172606 1.286123 48 1 0 5.285630 0.346032 -2.503506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942331 3.366752 6.041698 2.975199 0.000000 6 N 2.557715 5.334873 8.665462 3.075118 4.852508 7 N 5.854570 4.486242 6.287088 2.842120 1.350110 8 N 7.009099 4.506520 5.881876 4.799370 2.183729 9 N 9.329630 12.816813 15.680990 9.467118 11.204547 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397900 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823169 14 C 3.953965 4.148029 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978348 4.288662 16 C 5.208517 1.352435 3.580241 3.719489 3.281720 17 C 6.196502 3.606473 3.604841 2.741676 3.627359 18 C 2.533882 6.248163 9.919723 4.310850 5.658352 19 C 6.518449 2.334353 2.339794 4.850028 4.315245 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786234 3.394204 5.781246 4.212377 1.339189 22 C 1.710787 5.992987 10.103443 5.031228 5.788242 23 C 7.460359 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621297 11.064235 5.107907 6.655894 25 C 6.973530 4.993371 6.160699 4.057592 2.083716 26 C 4.694501 8.699798 12.364146 6.454748 7.741195 27 C 4.962213 8.051399 10.994301 4.856199 6.813986 28 C 6.065376 9.971514 13.457530 7.380579 8.789970 29 C 6.276755 9.409227 12.205222 6.025987 7.982444 30 C 6.749416 10.294718 13.389483 7.200026 8.901720 31 C 8.172472 11.682679 14.641542 8.428039 10.155267 32 H 2.789562 2.395097 6.057115 3.295463 4.034117 33 H 3.240567 3.871197 7.397571 2.523566 2.072565 34 H 3.183483 2.296041 6.430379 3.339085 2.055231 35 H 4.384618 4.979910 6.916338 2.506293 5.178961 36 H 4.821522 3.970773 5.429567 3.086546 5.112262 37 H 3.909516 4.675122 7.043735 3.828528 5.900425 38 H 5.132727 4.527244 6.306942 0.971598 2.521957 39 H 6.389900 4.478686 4.486872 2.328356 3.895422 40 H 6.936099 2.573928 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749472 5.411931 42 H 5.647356 2.983570 5.846418 4.863022 2.123997 43 H 2.443170 6.796136 11.060208 6.060577 6.583542 44 H 7.927235 5.987044 6.570659 4.656488 3.121263 45 H 4.424295 8.665499 12.604118 6.933542 7.927307 46 H 4.889414 7.439682 10.073849 3.961017 6.203985 47 H 6.763421 10.822325 14.447698 8.406652 9.668250 48 H 7.096962 9.889629 12.319910 6.203497 8.333871 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022593 2.251759 0.000000 9 N 7.588300 10.907431 12.993779 0.000000 10 C 3.203605 2.955887 4.401568 10.335908 0.000000 11 C 2.479068 4.452978 5.824480 10.007228 1.553616 12 C 3.571688 2.419928 3.593915 10.417886 1.543447 13 C 4.634503 3.282763 4.147008 11.753358 1.526402 14 C 2.980106 5.376521 6.881289 10.009046 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525774 16 C 5.503391 4.073999 4.243042 12.870097 2.558148 17 C 5.433194 3.603210 4.520616 12.107350 2.540244 18 C 1.375602 6.059653 7.810447 6.845168 4.387781 19 C 6.825221 4.961067 4.703912 14.153541 3.846275 20 C 6.768045 4.570371 4.956948 13.451841 3.829383 21 C 6.077101 2.197288 1.320604 12.465418 3.520355 22 C 2.309027 6.450712 7.899282 7.753629 4.738970 23 C 7.344331 5.143725 5.022607 14.391902 4.310510 24 C 2.447715 6.828988 8.740630 5.378872 5.501712 25 C 6.504362 1.320374 1.351967 12.056258 4.057658 26 C 3.733668 7.964320 9.783063 4.820105 6.772569 27 C 2.818810 6.726142 8.820988 4.821162 5.583855 28 C 4.864076 8.859507 10.766889 3.501709 7.874920 29 C 4.200173 7.760720 9.897581 3.502327 6.875013 30 C 5.054680 8.772026 10.823410 2.586346 7.923617 31 C 6.447317 9.923555 12.000354 1.159432 9.242823 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009289 2.714333 4.196646 9.447889 2.149971 34 H 3.970118 3.295145 3.911263 11.019843 2.194021 35 H 2.724923 5.315169 7.083207 9.201412 2.808496 36 H 4.012178 5.451106 6.766313 10.954642 2.749904 37 H 3.220522 6.383692 7.831300 10.052185 3.485320 38 H 3.785401 2.023709 4.124757 9.701145 1.926958 39 H 5.190213 3.553059 4.895181 11.388049 2.706831 40 H 7.567109 5.763452 5.184500 15.004702 4.704684 41 H 7.498284 5.178852 5.597470 13.841106 4.699171 42 H 6.380136 3.221573 2.148080 13.023979 3.914670 43 H 3.348277 7.279869 8.623234 7.724595 5.746872 44 H 7.235157 2.096529 2.143890 12.302893 4.891476 45 H 4.094130 8.310487 9.963928 5.620195 7.047790 46 H 2.436317 6.033391 8.186780 5.638310 4.822948 47 H 5.827646 9.778982 11.618063 3.482617 8.843529 48 H 4.826863 7.952604 10.154603 3.483842 7.215691 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844043 4.482839 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394549 5.859305 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855178 5.814930 20 C 4.710690 4.804967 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374467 22 C 3.902165 4.470801 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496034 24 C 4.918521 5.535125 6.990657 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147304 6.638932 8.275035 6.577960 4.716045 27 C 5.190249 5.836612 7.009420 5.292755 4.106865 28 C 7.333151 7.781365 9.375353 7.636072 5.959617 29 C 6.548328 7.106778 8.274734 6.556230 5.488582 30 C 7.509685 7.990283 9.379768 7.630763 6.286761 31 C 8.881305 9.319001 10.677040 8.928589 7.695301 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623095 34 H 2.715432 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157824 3.520290 1.086954 2.717771 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714896 3.897702 2.124624 3.555822 4.884034 40 H 5.154904 5.039776 3.415740 5.647356 6.464768 41 H 5.585545 5.718326 3.413964 5.322380 6.973640 42 H 4.943570 2.859406 3.756034 6.230381 5.513559 43 H 4.933836 5.327185 7.129314 5.814307 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334663 6.777459 8.535779 6.905213 4.843904 46 H 4.534674 5.273790 6.173961 4.508197 3.698186 47 H 8.271244 8.664126 10.352608 8.618363 6.853760 48 H 7.007784 7.566778 8.529131 6.864894 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742692 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408044 4.183933 6.830068 4.136326 4.805882 22 C 6.629358 7.218007 1.368512 7.983010 8.491154 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884232 7.712990 1.466531 9.227955 9.081443 25 C 4.524543 4.140075 7.341904 5.119410 4.771193 26 C 9.088653 9.062315 2.503127 10.449564 10.429618 27 C 8.083616 7.493243 2.473752 9.371952 8.858390 28 C 10.279475 10.050053 3.768673 11.630494 11.427489 29 C 9.398932 8.655115 3.749947 10.668680 10.007292 30 C 10.423456 9.872599 4.258852 11.734938 11.240867 31 C 11.765865 11.086589 5.685746 13.061320 12.442746 32 H 2.761965 3.826882 4.305870 3.979018 4.792619 33 H 4.117499 4.453788 3.623422 5.440114 5.704457 34 H 2.948088 4.201561 4.643223 4.234827 5.203653 35 H 4.563077 3.784565 4.041443 5.579338 4.944273 36 H 3.389060 2.933427 5.317398 4.164087 3.785492 37 H 4.564712 4.566466 4.301986 5.517952 5.515592 38 H 3.951068 2.847705 4.891041 4.997439 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695145 7.058888 4.013357 5.210055 43 H 7.541532 8.249664 2.209994 8.886758 9.511145 44 H 5.392499 4.653830 8.080507 5.858780 5.166825 45 H 9.207560 9.450928 2.733346 10.575028 10.795974 46 H 7.326682 6.542229 2.658615 8.566894 7.892375 47 H 11.205716 11.074146 4.641507 12.567278 12.451734 48 H 9.739399 8.740316 4.614599 10.950962 10.054625 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761884 8.799298 0.000000 24 C 7.886281 2.532456 9.735853 0.000000 25 C 2.086434 7.654699 5.205127 8.112676 0.000000 26 C 8.909286 3.020017 11.032708 1.398887 9.208993 27 C 8.119668 3.764362 9.686129 1.398585 8.008360 28 C 9.988960 4.399599 12.127849 2.417356 10.085504 29 C 9.289148 4.943650 10.911638 2.417915 8.997986 30 C 10.165471 5.203435 12.077610 2.792527 9.993185 31 C 11.419148 6.606940 13.342030 4.219441 11.104236 32 H 4.767976 4.222393 4.826356 5.677431 5.908834 33 H 3.239565 3.778670 6.088962 4.650609 3.879576 34 H 2.642878 4.400801 5.188584 5.927332 4.126346 35 H 6.314423 4.843179 5.707565 4.821363 6.492529 36 H 5.973641 5.788565 4.300932 6.341782 6.424284 37 H 6.864325 4.693501 5.911396 5.330637 7.509961 38 H 3.744680 5.588615 5.044689 5.591326 3.222821 39 H 4.670506 7.182326 3.363508 7.316377 4.219310 40 H 4.586927 8.499822 2.156208 9.956160 5.816190 41 H 5.637989 9.353351 2.136689 9.739552 5.280765 42 H 1.077129 6.817864 4.894068 8.228493 3.142867 43 H 7.506541 1.076265 9.766449 2.938547 8.438330 44 H 3.127194 8.502536 5.730904 8.723105 1.077017 45 H 9.006320 2.722200 11.278173 2.156295 9.524866 46 H 7.535423 4.024991 8.783406 2.139035 7.321166 47 H 10.824874 5.058446 13.115063 3.397051 10.979385 48 H 9.656391 5.881786 11.060931 3.397835 9.151022 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366443 33 H 5.699327 4.992785 6.805581 6.224027 7.036305 34 H 6.921577 6.438003 8.156839 7.749754 8.526919 35 H 6.170801 4.572735 7.095837 5.753409 6.921182 36 H 7.649792 6.266580 8.689800 7.495007 8.626084 37 H 6.513942 5.464316 7.587821 6.704090 7.674493 38 H 6.889904 5.285972 7.752678 6.363171 7.526853 39 H 8.694260 6.918784 9.574093 7.988514 9.264286 40 H 11.120960 10.205872 12.350387 11.529940 12.542405 41 H 11.113009 9.383760 12.036152 10.452890 11.739913 42 H 9.186271 8.616983 10.345254 9.841858 10.648115 43 H 2.911300 4.307346 4.244284 5.305651 5.283324 44 H 9.822284 8.478729 10.597167 9.360041 10.388495 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353816 3.321063 0.000000 34 H 9.896315 2.563568 1.772995 0.000000 35 H 8.156645 3.051466 4.239087 4.683860 0.000000 36 H 9.894945 2.504062 4.717409 4.515152 1.770931 37 H 8.972047 2.479232 4.892863 4.822441 1.768374 38 H 8.698510 4.021748 2.540861 3.480893 3.450642 39 H 10.410078 4.273450 4.487584 4.651951 3.447233 40 H 13.895271 4.515572 6.118433 4.701898 6.463239 41 H 12.877284 5.761170 6.552451 6.205403 5.490122 42 H 11.948026 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594610 5.160995 5.901277 44 H 11.411846 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835725 5.863901 6.895679 6.655785 46 H 4.585742 5.542421 4.546543 5.975119 3.686216 47 H 2.666960 8.938339 7.671283 8.973329 8.122386 48 H 2.667271 8.012595 6.738451 8.308625 5.950975 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052692 4.603200 2.386698 0.000000 40 H 4.987673 6.187945 5.968680 4.938585 0.000000 41 H 4.433099 6.198564 4.711740 2.494348 4.285583 42 H 6.208415 6.989264 4.556680 5.338019 4.228546 43 H 6.830616 5.666816 6.563639 8.233909 9.337639 44 H 7.101283 8.264535 3.740179 4.576369 6.584163 45 H 7.984630 6.762910 7.384453 9.194488 11.159265 46 H 5.409873 4.812729 4.422601 5.913492 9.450833 47 H 9.684528 8.516966 8.763514 10.624098 13.250548 48 H 7.715663 7.083140 6.483011 7.969896 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128268 0.000000 43 H 10.392200 7.464398 0.000000 44 H 5.476642 4.155445 9.289769 0.000000 45 H 11.552508 9.163616 2.249077 10.215511 0.000000 46 H 8.370991 8.092560 4.774356 7.764094 4.281443 47 H 13.082157 11.136239 4.693233 11.498753 2.449256 48 H 10.394287 10.294846 6.323545 9.404125 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250876692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852667772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3319 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2890 1141. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000648 -0.000003305 -0.000002155 2 9 0.000000424 -0.000003564 -0.000000799 3 9 0.000000237 -0.000000192 -0.000000656 4 8 -0.000000229 0.000001381 0.000000632 5 7 -0.000000399 -0.000001929 0.000002928 6 7 0.000000280 0.000000157 -0.000001420 7 7 -0.000000963 -0.000000080 0.000003865 8 7 -0.000000986 -0.000002344 0.000004988 9 7 -0.000000393 0.000005202 0.000000584 10 6 0.000000128 -0.000000342 -0.000000054 11 6 0.000000584 -0.000000664 -0.000001885 12 6 -0.000000162 -0.000001996 0.000001350 13 6 0.000000183 -0.000000236 -0.000000261 14 6 0.000000708 0.000001028 -0.000003189 15 6 0.000000357 -0.000001075 -0.000001709 16 6 0.000000187 -0.000001914 -0.000000557 17 6 -0.000000242 0.000001351 -0.000000085 18 6 0.000000496 -0.000000566 -0.000001278 19 6 0.000000169 -0.000001924 -0.000000866 20 6 -0.000000037 0.000001397 0.000000012 21 6 -0.000001030 -0.000002827 0.000003739 22 6 0.000000519 -0.000002492 -0.000001680 23 6 0.000000167 -0.000000194 -0.000000665 24 6 0.000000208 0.000000615 -0.000000889 25 6 -0.000001294 -0.000000707 0.000005466 26 6 0.000000179 -0.000000043 -0.000001014 27 6 -0.000000041 0.000002482 -0.000000421 28 6 0.000000041 0.000001098 -0.000000496 29 6 -0.000000208 0.000003688 -0.000000157 30 6 -0.000000116 0.000002989 -0.000000089 31 6 -0.000000230 0.000004238 0.000000234 32 1 0.000000667 -0.000001902 -0.000002477 33 1 -0.000000311 -0.000001654 0.000001683 34 1 -0.000000044 -0.000003308 0.000000820 35 1 0.000000517 0.000002261 -0.000002673 36 1 0.000000707 0.000001325 -0.000003320 37 1 0.000001043 0.000000741 -0.000004561 38 1 -0.000000550 0.000001464 0.000001945 39 1 -0.000000225 0.000002605 0.000000441 40 1 0.000000442 -0.000003186 -0.000001131 41 1 -0.000000150 0.000002692 0.000000169 42 1 -0.000000516 -0.000004471 0.000003163 43 1 0.000000576 -0.000003418 -0.000001670 44 1 -0.000001501 0.000000334 0.000006345 45 1 0.000000394 -0.000001491 -0.000001322 46 1 -0.000000045 0.000003027 -0.000000481 47 1 0.000000123 0.000000595 -0.000000616 48 1 -0.000000310 0.000005149 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006345 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000039 Search for a local minimum. Step number 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 74 DE= 5.00D-12 DEPred=-2.47D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00122 0.00235 0.00321 0.00354 0.00628 Eigenvalues --- 0.00786 0.00984 0.01405 0.01479 0.01596 Eigenvalues --- 0.01710 0.01876 0.01958 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02197 0.02228 0.02236 Eigenvalues --- 0.02238 0.02249 0.02257 0.02285 0.02286 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02475 Eigenvalues --- 0.02529 0.02558 0.03226 0.03450 0.04059 Eigenvalues --- 0.04944 0.05202 0.05342 0.05541 0.05671 Eigenvalues --- 0.05752 0.05891 0.05990 0.06359 0.06623 Eigenvalues --- 0.07741 0.08160 0.08644 0.09286 0.12450 Eigenvalues --- 0.14910 0.15382 0.15568 0.15921 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16029 0.16059 0.16099 0.16811 0.17144 Eigenvalues --- 0.17969 0.19717 0.20447 0.22036 0.22091 Eigenvalues --- 0.22640 0.23057 0.23282 0.23923 0.24079 Eigenvalues --- 0.24244 0.24598 0.24739 0.25013 0.25059 Eigenvalues --- 0.25135 0.25894 0.26203 0.27274 0.27917 Eigenvalues --- 0.28883 0.29401 0.29907 0.30538 0.31793 Eigenvalues --- 0.33224 0.33691 0.34092 0.34814 0.34977 Eigenvalues --- 0.35026 0.35069 0.35309 0.35438 0.35802 Eigenvalues --- 0.35933 0.35942 0.35984 0.36040 0.36089 Eigenvalues --- 0.36173 0.36356 0.36502 0.36535 0.36644 Eigenvalues --- 0.37246 0.41444 0.42256 0.42984 0.43401 Eigenvalues --- 0.43658 0.44791 0.46132 0.46203 0.47111 Eigenvalues --- 0.47231 0.47486 0.48139 0.48359 0.48530 Eigenvalues --- 0.48668 0.49947 0.50459 0.50818 0.52634 Eigenvalues --- 0.53561 0.53774 0.56203 0.57462 0.61693 Eigenvalues --- 0.64725 0.65498 1.28310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.22573650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21913549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 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2.10783 A59 2.25107 -0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 -0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 -0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000028 0.000004 NO Predicted change in Energy=-4.372683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570473 2.601821 2 9 0 -3.556462 -0.945789 1.733647 3 9 0 -6.924667 -0.955663 -1.506413 4 8 0 -0.782368 0.315575 -1.214365 5 7 0 -2.183213 1.986166 0.810125 6 7 0 1.563183 -1.044152 0.236808 7 7 0 -1.974641 2.727581 -0.298748 8 7 0 -3.797011 3.457319 0.804370 9 7 0 8.658726 0.774808 -1.744847 10 6 0 -1.502788 -0.184651 -0.115621 11 6 0 -0.864151 -1.546690 0.272596 12 6 0 -1.375835 0.813211 1.055013 13 6 0 -2.968340 -0.395533 -0.486550 14 6 0 -0.773664 -2.474226 -0.935808 15 6 0 0.491478 -1.365330 0.888587 16 6 0 -3.929331 -0.768471 0.445777 17 6 0 -3.407581 -0.220014 -1.795905 18 6 0 2.655861 -0.935359 1.065361 19 6 0 -5.260856 -0.963175 0.138674 20 6 0 -4.734904 -0.405240 -2.157420 21 6 0 -3.278598 2.424574 1.443652 22 6 0 2.396179 -1.184032 2.385797 23 6 0 -5.638398 -0.773937 -1.178623 24 6 0 3.952393 -0.572936 0.483669 25 6 0 -2.967437 3.596915 -0.253994 26 6 0 5.120582 -0.540698 1.252551 27 6 0 4.028811 -0.250356 -0.875059 28 6 0 6.331269 -0.193725 0.685555 29 6 0 5.234939 0.097293 -1.453386 30 6 0 6.394935 0.127931 -0.674341 31 6 0 7.643828 0.484993 -1.264982 32 1 0 -1.519377 -1.987156 1.024904 33 1 0 -0.332490 1.112533 1.137413 34 1 0 -1.699309 0.378638 1.995733 35 1 0 -0.097705 -2.051094 -1.674394 36 1 0 -1.754202 -2.608756 -1.389386 37 1 0 -0.395074 -3.448596 -0.632422 38 1 0 -1.020625 1.253190 -1.304443 39 1 0 -2.679139 0.062862 -2.540878 40 1 0 -5.972219 -1.247862 0.898200 41 1 0 -5.068735 -0.268207 -3.174910 42 1 0 -3.647014 1.972210 2.349104 43 1 0 3.070682 -1.162137 3.224195 44 1 0 -3.088537 4.355644 -1.008732 45 1 0 5.089002 -0.793955 2.302701 46 1 0 3.126143 -0.275796 -1.466841 47 1 0 7.228933 -0.172560 1.286128 48 1 0 5.285653 0.345941 -2.503532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522084 4.239978 6.279265 0.000000 5 N 4.942316 3.366758 6.041696 2.975198 0.000000 6 N 2.557715 5.334881 8.665462 3.075121 4.852524 7 N 5.854552 4.486249 6.287090 2.842120 1.350110 8 N 7.009087 4.506526 5.881867 4.799367 2.183729 9 N 9.329630 12.816832 15.680992 9.467131 11.204593 10 C 3.788346 2.866478 5.650268 1.405870 2.456100 11 C 2.830360 3.121584 6.343819 2.384486 3.809190 12 C 3.544977 2.882665 6.362338 2.397900 1.444871 13 C 4.969661 2.361767 4.123880 2.411196 2.823168 14 C 3.953971 4.148021 6.361326 2.803687 4.993016 15 C 1.743805 4.156435 7.804041 2.978344 4.288665 16 C 5.208518 1.352435 3.580241 3.719490 3.281723 17 C 6.196500 3.606474 3.604841 2.741676 3.627354 18 C 2.533882 6.248173 9.919725 4.310847 5.658364 19 C 6.518453 2.334353 2.339793 4.850028 4.315246 20 C 7.350028 4.101380 2.349858 4.126920 4.586531 21 C 5.786224 3.394209 5.781237 4.212375 1.339189 22 C 1.710787 5.992995 10.103446 5.031218 5.788240 23 C 7.460362 3.584035 1.339761 4.976881 4.848875 24 C 3.972098 7.621310 11.064237 5.107909 6.655917 25 C 6.973513 4.993378 6.160697 4.057590 2.083716 26 C 4.694500 8.699806 12.364145 6.454742 7.741201 27 C 4.962214 8.051419 10.994305 4.856218 6.814038 28 C 6.065376 9.971525 13.457530 7.380577 8.789985 29 C 6.276756 9.409247 12.205226 6.026007 7.982500 30 C 6.749416 10.294735 13.389485 7.200035 8.901758 31 C 8.172472 11.682697 14.641544 8.428051 10.155310 32 H 2.789564 2.395095 6.057120 3.295463 4.034116 33 H 3.240545 3.871199 7.397570 2.523568 2.072565 34 H 3.183475 2.296042 6.430377 3.339085 2.055231 35 H 4.384624 4.979903 6.916328 2.506294 5.178962 36 H 4.821527 3.970760 5.429560 3.086552 5.112260 37 H 3.909528 4.675115 7.043732 3.828530 5.900425 38 H 5.132710 4.527247 6.306943 0.971598 2.521956 39 H 6.389895 4.478687 4.486872 2.328356 3.895415 40 H 6.936105 2.573928 2.602825 5.817372 4.982294 41 H 8.297624 5.180735 2.588621 4.749471 5.411925 42 H 5.647351 2.983572 5.846406 4.863019 2.123998 43 H 2.443170 6.796144 11.060212 6.060565 6.583537 44 H 7.927217 5.987052 6.570659 4.656487 3.121263 45 H 4.424294 8.665502 12.604116 6.933527 7.927292 46 H 4.889416 7.439705 10.073855 3.961050 6.204055 47 H 6.763421 10.822333 14.447696 8.406645 9.668255 48 H 7.096963 9.889653 12.319916 6.203527 8.333943 6 7 8 9 10 6 N 0.000000 7 N 5.198941 0.000000 8 N 7.022609 2.251759 0.000000 9 N 7.588301 10.907476 12.993836 0.000000 10 C 3.203611 2.955888 4.401566 10.335924 0.000000 11 C 2.479067 4.452979 5.824480 10.007229 1.553616 12 C 3.571705 2.419928 3.593915 10.417922 1.543447 13 C 4.634507 3.282765 4.147003 11.753369 1.526402 14 C 2.980099 5.376522 6.881285 10.009033 2.538993 15 C 1.294806 4.923762 6.454160 8.844157 2.525774 16 C 5.503396 4.074005 4.243042 12.870110 2.558148 17 C 5.433196 3.603208 4.520604 12.107355 2.540244 18 C 1.375602 6.059659 7.810461 6.845169 4.387784 19 C 6.825224 4.961072 4.703910 14.153551 3.846276 20 C 6.768045 4.570370 4.956935 13.451843 3.829383 21 C 6.077119 2.197288 1.320604 12.465471 3.520353 22 C 2.309027 6.450703 7.899282 7.753630 4.738966 23 C 7.344332 5.143727 5.022599 14.391907 4.310510 24 C 2.447716 6.829006 8.740656 5.378872 5.501720 25 C 6.504375 1.320374 1.351967 12.056309 4.057657 26 C 3.733669 7.964318 9.783070 4.820106 6.772569 27 C 2.818809 6.726194 8.821045 4.821162 5.583875 28 C 4.864077 8.859516 10.766908 3.501709 7.874924 29 C 4.200173 7.760777 9.897645 3.502327 6.875033 30 C 5.054681 8.772061 10.823455 2.586346 7.923630 31 C 6.447318 9.923596 12.000406 1.159432 9.242838 32 H 3.318512 4.918137 5.905808 10.903841 2.133096 33 H 3.009311 2.714332 4.196647 9.447933 2.149972 34 H 3.970138 3.295146 3.911263 11.019881 2.194021 35 H 2.724918 5.315170 7.083202 9.201401 2.808495 36 H 4.012173 5.451108 6.766307 10.954631 2.749904 37 H 3.220510 6.383693 7.831297 10.052161 3.485320 38 H 3.785406 2.023709 4.124754 9.701168 1.926958 39 H 5.190213 3.553054 4.895167 11.388052 2.706831 40 H 7.567114 5.763459 5.184502 15.004714 4.704684 41 H 7.498282 5.178848 5.597454 13.841104 4.699171 42 H 6.380156 3.221574 2.148081 13.024034 3.914668 43 H 3.348277 7.279858 8.623233 7.724595 5.746868 44 H 7.235169 2.096529 2.143890 12.302945 4.891475 45 H 4.094132 8.310464 9.963913 5.620194 7.047782 46 H 2.436316 6.033466 8.186856 5.638310 4.822977 47 H 5.827647 9.778979 11.618070 3.482617 8.843529 48 H 4.826863 7.952682 10.154687 3.483842 7.215718 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056044 0.000000 15 C 1.500022 2.874125 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389899 3.844036 4.482842 17 C 3.536637 3.650106 1.392175 3.571941 4.870411 18 C 3.659602 4.394562 5.859307 4.258454 2.213747 19 C 4.437278 4.369052 2.443102 4.855171 5.814933 20 C 4.710692 4.804965 2.431594 4.632976 6.124949 21 C 4.792898 2.523498 3.431463 5.994562 5.374472 22 C 3.902165 4.470800 6.135974 4.769231 2.429484 23 C 5.049417 5.067308 2.784127 5.159029 6.496035 24 C 4.918521 5.535147 6.990662 5.288235 3.573483 25 C 5.581916 3.463482 3.999215 6.491246 6.155767 26 C 6.147305 6.638939 8.275035 6.577961 4.716046 27 C 5.190249 5.836656 7.009433 5.292736 4.106865 28 C 7.333152 7.781380 9.375356 7.636070 5.959617 29 C 6.548328 7.106823 8.274748 6.556211 5.488582 30 C 7.509685 7.990315 9.379776 7.630753 6.286762 31 C 8.881306 9.319036 10.677050 8.928578 7.695302 32 H 1.090549 2.804205 2.630067 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166260 2.623098 34 H 2.715433 1.085561 2.893356 4.193994 3.011103 35 H 2.152355 4.157826 3.520285 1.086954 2.717771 36 H 2.163876 4.222334 2.680971 1.088709 3.431960 37 H 2.157855 4.687465 3.995520 1.088472 2.727534 38 H 3.217276 2.426270 2.679707 3.753733 3.735303 39 H 3.714899 3.897698 2.124624 3.555827 4.884033 40 H 5.154904 5.039777 3.415740 5.647347 6.464771 41 H 5.585548 5.718323 3.413964 5.322381 6.973640 42 H 4.943569 2.859407 3.756027 6.230376 5.513566 43 H 4.933836 5.327182 7.129313 5.814310 3.485492 44 H 6.436401 4.443110 4.781297 7.211871 7.010412 45 H 6.334664 6.777450 8.535774 6.905223 4.843905 46 H 4.534673 5.273849 6.173980 4.508168 3.698187 47 H 8.271245 8.664132 10.352608 8.618365 6.853761 48 H 7.007784 7.566835 8.529150 6.864868 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616380 6.742691 0.000000 19 C 1.380283 2.780200 7.970817 0.000000 20 C 2.749094 1.388088 8.080269 2.420736 0.000000 21 C 3.408042 4.183923 6.830085 4.136322 4.805871 22 C 6.629362 7.218005 1.368512 7.983015 8.491153 23 C 2.357884 2.380003 8.593965 1.383336 1.382129 24 C 7.884240 7.712991 1.466531 9.227961 9.081443 25 C 4.524547 4.140068 7.341913 5.119413 4.771186 26 C 9.088657 9.062311 2.503127 10.449567 10.429614 27 C 8.083630 7.493251 2.473753 9.371963 8.858394 28 C 10.279481 10.050051 3.768673 11.630498 11.427486 29 C 9.398948 8.655123 3.749947 10.668691 10.007297 30 C 10.423467 9.872603 4.258852 11.734946 11.240868 31 C 11.765878 11.086593 5.685747 13.061329 12.442748 32 H 2.761967 3.826888 4.305871 3.979021 4.792626 33 H 4.117500 4.453787 3.623437 5.440114 5.704455 34 H 2.948087 4.201558 4.643240 4.234826 5.203650 35 H 4.563069 3.784560 4.041442 5.579328 4.944266 36 H 3.389049 2.933430 5.317395 4.164075 3.785492 37 H 4.564707 4.566469 4.301980 5.517947 5.515593 38 H 3.951070 2.847704 4.891040 4.997441 4.156179 39 H 3.342784 1.079644 6.516412 3.859794 2.142973 40 H 2.146600 3.859020 8.635355 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348685 4.695133 7.058909 4.013350 5.210041 43 H 7.541536 8.249661 2.209994 8.886763 9.511144 44 H 5.392504 4.653824 8.080513 5.858784 5.166820 45 H 9.207559 9.450921 2.733346 10.575028 10.795968 46 H 7.326701 6.542242 2.658615 8.566908 7.892383 47 H 11.205719 11.074141 4.641507 12.567281 12.451729 48 H 9.739418 8.740329 4.614600 10.950976 10.054632 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761875 8.799301 0.000000 24 C 7.886309 2.532456 9.735856 0.000000 25 C 2.086434 7.654693 5.205125 8.112697 0.000000 26 C 8.909297 3.020016 11.032708 1.398887 9.208993 27 C 8.119723 3.764363 9.686135 1.398585 8.008414 28 C 9.988981 4.399598 12.127849 2.417356 10.085516 29 C 9.289208 4.943651 10.911645 2.417915 8.998048 30 C 10.165515 5.203435 12.077614 2.792527 9.993225 31 C 11.419197 6.606940 13.342035 4.219441 11.104283 32 H 4.767974 4.222394 4.826362 5.677431 5.908833 33 H 3.239566 3.778665 6.088961 4.650635 3.879576 34 H 2.642878 4.400808 5.188582 5.927357 4.126346 35 H 6.314420 4.843182 5.707555 4.821357 6.492527 36 H 5.973634 5.788567 4.300925 6.341777 6.424283 37 H 6.864323 4.693505 5.911394 5.330624 7.509959 38 H 3.744677 5.588602 5.044690 5.591332 3.222819 39 H 4.670494 7.182321 3.363508 7.316375 4.219299 40 H 4.586927 8.499829 2.156208 9.956168 5.816195 41 H 5.637976 9.353349 2.136689 9.739549 5.280755 42 H 1.077129 6.817873 4.894057 8.228524 3.142867 43 H 7.506544 1.076265 9.766452 2.938547 8.438321 44 H 3.127194 8.502527 5.730904 8.723122 1.077017 45 H 9.006311 2.722198 11.278170 2.156295 9.524843 46 H 7.535494 4.024993 8.783415 2.139035 7.321243 47 H 10.824885 5.058444 13.115062 3.397051 10.979384 48 H 9.656468 5.881787 11.060940 3.397835 9.151106 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116267 8.060036 7.490503 8.366442 33 H 5.699335 4.992840 6.805598 6.224084 7.036344 34 H 6.921589 6.438046 8.156859 7.749798 8.526953 35 H 6.170804 4.572717 7.095836 5.753391 6.921173 36 H 7.649794 6.266565 8.689799 7.494992 8.626075 37 H 6.513943 5.464282 7.587815 6.704056 7.674472 38 H 6.889897 5.286003 7.752677 6.363204 7.526870 39 H 8.694253 6.918790 9.574088 7.988520 9.264287 40 H 11.120965 10.205884 12.350394 11.529952 12.542415 41 H 11.113003 9.383762 12.036147 10.452891 11.739910 42 H 9.186287 8.617037 10.345279 9.841918 10.648161 43 H 2.911298 4.307348 4.244283 5.305652 5.283324 44 H 9.822281 8.478783 10.597175 9.360103 10.388533 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387632 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353859 3.321059 0.000000 34 H 9.896352 2.563565 1.772995 0.000000 35 H 8.156635 3.051466 4.239094 4.683862 0.000000 36 H 9.894935 2.504062 4.717412 4.515148 1.770931 37 H 8.972024 2.479232 4.892866 4.822442 1.768374 38 H 8.698531 4.021748 2.540861 3.480892 3.450643 39 H 10.410080 4.273456 4.487582 4.651948 3.447232 40 H 13.895282 4.515575 6.118434 4.701897 6.463229 41 H 12.877282 5.761178 6.552449 6.205400 5.490116 42 H 11.948077 4.685822 3.632260 2.541240 6.706199 43 H 6.616601 5.156179 4.594602 5.161000 5.901280 44 H 11.411892 6.843176 4.766498 5.174297 7.101724 45 H 4.570689 6.835727 5.863887 6.895678 6.655796 46 H 4.585742 5.542418 4.546618 5.975172 3.686185 47 H 2.666960 8.938340 7.671290 8.973341 8.122390 48 H 2.667271 8.012592 6.738521 8.308678 5.950949 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931918 4.790587 0.000000 39 H 3.052702 4.603206 2.386696 0.000000 40 H 4.987659 6.187938 5.968682 4.938585 0.000000 41 H 4.433102 6.198567 4.711739 2.494348 4.285583 42 H 6.208405 6.989260 4.556678 5.338007 4.228541 43 H 6.830619 5.666821 6.563625 8.233902 9.337648 44 H 7.101283 8.264534 3.740177 4.576358 6.584169 45 H 7.984639 6.762926 7.384432 9.194477 11.159268 46 H 5.409849 4.812680 4.422653 5.913505 9.450847 47 H 9.684531 8.516967 8.763506 10.624090 13.250553 48 H 7.715641 7.083095 6.483059 7.969908 11.868094 41 42 43 44 45 41 H 0.000000 42 H 6.128253 0.000000 43 H 10.392198 7.464407 0.000000 44 H 5.476633 4.155445 9.289757 0.000000 45 H 11.552500 9.163613 2.249072 10.215484 0.000000 46 H 8.370996 8.092628 4.774359 7.764171 4.281443 47 H 13.082150 11.136255 4.693231 11.498748 2.449256 48 H 10.394290 10.294919 6.323548 9.404212 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898412 0.0621364 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9244870012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8846661064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1291 809. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000682 -0.000003359 -0.000001988 2 9 0.000000359 -0.000003498 -0.000001077 3 9 0.000000081 -0.000000202 -0.000000727 4 8 -0.000000199 0.000001412 0.000000636 5 7 -0.000000960 -0.000001717 0.000003185 6 7 0.000000404 0.000000207 -0.000001433 7 7 -0.000000905 -0.000000465 0.000004133 8 7 -0.000001162 -0.000002428 0.000005283 9 7 -0.000000472 0.000005201 0.000000614 10 6 -0.000000100 -0.000000359 0.000000013 11 6 0.000000369 -0.000000627 -0.000002019 12 6 -0.000000283 -0.000001761 0.000001359 13 6 -0.000000131 -0.000000405 -0.000000059 14 6 0.000000696 0.000001012 -0.000003189 15 6 0.000000645 -0.000001038 -0.000001761 16 6 0.000000316 -0.000001872 -0.000000781 17 6 0.000000127 0.000001333 0.000000295 18 6 0.000000109 -0.000000631 -0.000001381 19 6 0.000000482 -0.000001873 -0.000000752 20 6 -0.000000090 0.000001418 -0.000000210 21 6 -0.000000338 -0.000003264 0.000003673 22 6 0.000000526 -0.000002513 -0.000001595 23 6 0.000000094 -0.000000271 -0.000000320 24 6 0.000000167 0.000000627 -0.000001005 25 6 -0.000001195 -0.000000431 0.000005086 26 6 0.000000294 -0.000000074 -0.000000905 27 6 0.000000026 0.000002545 -0.000000555 28 6 0.000000140 0.000001137 -0.000000687 29 6 -0.000000123 0.000003707 -0.000000024 30 6 -0.000000182 0.000003001 -0.000000160 31 6 -0.000000244 0.000004215 0.000000271 32 1 0.000000677 -0.000001895 -0.000002466 33 1 -0.000000321 -0.000001676 0.000001684 34 1 0.000000021 -0.000003261 0.000000710 35 1 0.000000519 0.000002268 -0.000002658 36 1 0.000000733 0.000001330 -0.000003305 37 1 0.000001057 0.000000724 -0.000004560 38 1 -0.000000506 0.000001448 0.000001892 39 1 -0.000000227 0.000002597 0.000000370 40 1 0.000000443 -0.000003164 -0.000001185 41 1 -0.000000194 0.000002699 0.000000054 42 1 -0.000000480 -0.000004336 0.000002973 43 1 0.000000567 -0.000003419 -0.000001677 44 1 -0.000001541 0.000000424 0.000006270 45 1 0.000000378 -0.000001531 -0.000001279 46 1 -0.000000044 0.000003037 -0.000000429 47 1 0.000000115 0.000000570 -0.000000606 48 1 -0.000000327 0.000005160 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000064 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= -4.00D-11 DEPred=-4.37D-12 R= 9.15D+00 Trust test= 9.15D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00135 0.00246 0.00324 0.00381 0.00624 Eigenvalues --- 0.00776 0.00983 0.01397 0.01482 0.01594 Eigenvalues --- 0.01709 0.01877 0.01959 0.02119 0.02124 Eigenvalues --- 0.02180 0.02186 0.02196 0.02228 0.02235 Eigenvalues --- 0.02239 0.02249 0.02257 0.02285 0.02288 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02476 Eigenvalues --- 0.02529 0.02557 0.03207 0.03449 0.04050 Eigenvalues --- 0.04948 0.05201 0.05332 0.05537 0.05671 Eigenvalues --- 0.05751 0.05887 0.05976 0.06332 0.06563 Eigenvalues --- 0.07742 0.08153 0.08597 0.09268 0.12462 Eigenvalues --- 0.14837 0.15369 0.15582 0.15932 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16030 0.16061 0.16099 0.16797 0.17144 Eigenvalues --- 0.17940 0.19635 0.20416 0.22050 0.22100 Eigenvalues --- 0.22645 0.23043 0.23290 0.23943 0.24079 Eigenvalues --- 0.24231 0.24613 0.24741 0.25012 0.25058 Eigenvalues --- 0.25144 0.25893 0.26229 0.27270 0.27861 Eigenvalues --- 0.28883 0.29436 0.29884 0.30558 0.31776 Eigenvalues --- 0.33204 0.33682 0.34086 0.34853 0.34977 Eigenvalues --- 0.35038 0.35088 0.35300 0.35444 0.35800 Eigenvalues --- 0.35934 0.35943 0.35987 0.36044 0.36089 Eigenvalues --- 0.36173 0.36364 0.36501 0.36547 0.36645 Eigenvalues --- 0.37393 0.41375 0.42260 0.42986 0.43321 Eigenvalues --- 0.43684 0.44783 0.46101 0.46244 0.47089 Eigenvalues --- 0.47220 0.47476 0.48140 0.48368 0.48488 Eigenvalues --- 0.48678 0.49948 0.50418 0.50917 0.52598 Eigenvalues --- 0.53591 0.53796 0.56305 0.57492 0.61649 Eigenvalues --- 0.64743 0.65498 1.28267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.48594901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35241941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91389 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13345 0.00000 0.00000 -0.00001 -0.00001 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.524713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570525 2.601825 2 9 0 -3.556451 -0.945736 1.733666 3 9 0 -6.924679 -0.955655 -1.506370 4 8 0 -0.782365 0.315529 -1.214393 5 7 0 -2.183174 1.986172 0.810081 6 7 0 1.563172 -1.044161 0.236818 7 7 0 -1.974604 2.727566 -0.298806 8 7 0 -3.796956 3.457343 0.804316 9 7 0 8.658688 0.774915 -1.744820 10 6 0 -1.502783 -0.184668 -0.115633 11 6 0 -0.864160 -1.546709 0.272604 12 6 0 -1.375807 0.813213 1.054981 13 6 0 -2.968340 -0.395541 -0.486547 14 6 0 -0.773679 -2.474263 -0.935787 15 6 0 0.491470 -1.365353 0.888595 16 6 0 -3.929328 -0.768447 0.445794 17 6 0 -3.407587 -0.220051 -1.795905 18 6 0 2.655852 -0.935381 1.065369 19 6 0 -5.260857 -0.963143 0.138705 20 6 0 -4.734915 -0.405273 -2.157406 21 6 0 -3.278548 2.424604 1.443610 22 6 0 2.396176 -1.184079 2.385802 23 6 0 -5.638406 -0.773935 -1.178593 24 6 0 3.952380 -0.572937 0.483680 25 6 0 -2.967389 3.596913 -0.254058 26 6 0 5.120588 -0.540803 1.252537 27 6 0 4.028772 -0.250230 -0.875019 28 6 0 6.331269 -0.193803 0.685544 29 6 0 5.234893 0.097448 -1.453342 30 6 0 6.394908 0.127983 -0.674322 31 6 0 7.643795 0.485075 -1.264959 32 1 0 -1.519391 -1.987157 1.024917 33 1 0 -0.332457 1.112525 1.137363 34 1 0 -1.699274 0.378661 1.995714 35 1 0 -0.097714 -2.051149 -1.674376 36 1 0 -1.754218 -2.608789 -1.389366 37 1 0 -0.395102 -3.448633 -0.632385 38 1 0 -1.020613 1.253145 -1.304486 39 1 0 -2.679147 0.062797 -2.540890 40 1 0 -5.972218 -1.247802 0.898243 41 1 0 -5.068750 -0.268263 -3.174897 42 1 0 -3.646962 1.972258 2.349073 43 1 0 3.070681 -1.162191 3.224199 44 1 0 -3.088488 4.355630 -1.008808 45 1 0 5.089028 -0.794168 2.302661 46 1 0 3.126087 -0.275593 -1.466781 47 1 0 7.228949 -0.172720 1.286096 48 1 0 5.285587 0.346197 -2.503465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721173 4.673638 0.000000 4 O 4.522111 4.239975 6.279266 0.000000 5 N 4.942351 3.366747 6.041702 2.975199 0.000000 6 N 2.557715 5.334864 8.665457 3.075112 4.852490 7 N 5.854592 4.486238 6.287096 2.842122 1.350110 8 N 7.009119 4.506511 5.881877 4.799368 2.183729 9 N 9.329629 12.816791 15.680978 9.467095 11.204492 10 C 3.788365 2.866475 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343815 2.384487 3.809190 12 C 3.545010 2.882659 6.362342 2.397899 1.444871 13 C 4.969670 2.361765 4.123880 2.411196 2.823171 14 C 3.953957 4.148034 6.361331 2.803682 4.993016 15 C 1.743805 4.156427 7.804036 2.978352 4.288660 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196507 3.606473 3.604842 2.741676 3.627364 18 C 2.533882 6.248155 9.919720 4.310850 5.658341 19 C 6.518449 2.334353 2.339794 4.850027 4.315246 20 C 7.350030 4.101380 2.349859 4.126921 4.586542 21 C 5.786254 3.394194 5.781246 4.212375 1.339189 22 C 1.710787 5.992984 10.103441 5.031237 5.788249 23 C 7.460360 3.584035 1.339761 4.976881 4.848881 24 C 3.972098 7.621285 11.064230 5.107899 6.655869 25 C 6.973551 4.993365 6.160706 4.057592 2.083716 26 C 4.694502 8.699796 12.364147 6.454758 7.741208 27 C 4.962211 8.051370 10.994285 4.856161 6.813907 28 C 6.065377 9.971508 13.457529 7.380581 8.789968 29 C 6.276753 9.409197 12.205205 6.025949 7.982361 30 C 6.749415 10.294699 13.389473 7.200007 8.901675 31 C 8.172471 11.682658 14.641531 8.428018 10.155216 32 H 2.789561 2.395098 6.057107 3.295463 4.034118 33 H 3.240593 3.871195 7.397573 2.523564 2.072565 34 H 3.183498 2.296040 6.430385 3.339085 2.055231 35 H 4.384611 4.979915 6.916342 2.506291 5.178961 36 H 4.821516 3.970783 5.429568 3.086543 5.112263 37 H 3.909501 4.675128 7.043733 3.828527 5.900426 38 H 5.132744 4.527241 6.306944 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936097 2.573928 2.602825 5.817371 4.982291 41 H 8.297626 5.180735 2.588621 4.749472 5.411939 42 H 5.647372 2.983556 5.846413 4.863018 2.123997 43 H 2.443171 6.796133 11.060207 6.060587 6.583551 44 H 7.927257 5.987039 6.570668 4.656489 3.121264 45 H 4.424296 8.665509 12.604125 6.933567 7.927358 46 H 4.889410 7.439642 10.073825 3.960950 6.203865 47 H 6.763423 10.822325 14.447701 8.406663 9.668271 48 H 7.096960 9.889590 12.319887 6.203442 8.333756 6 7 8 9 10 6 N 0.000000 7 N 5.198911 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588299 10.907369 12.993713 0.000000 10 C 3.203596 2.955889 4.401566 10.335887 0.000000 11 C 2.479067 4.452979 5.824478 10.007226 1.553616 12 C 3.571670 2.419928 3.593915 10.417843 1.543447 13 C 4.634497 3.282767 4.147005 11.753340 1.526401 14 C 2.980112 5.376522 6.881287 10.009058 2.538993 15 C 1.294806 4.923762 6.454154 8.844155 2.525774 16 C 5.503384 4.074001 4.243037 12.870078 2.558147 17 C 5.433190 3.603220 4.520618 12.107335 2.540244 18 C 1.375602 6.059644 7.810436 6.845168 4.387777 19 C 6.825215 4.961070 4.703908 14.153525 3.846275 20 C 6.768041 4.570382 4.956951 13.451828 3.829383 21 C 6.077082 2.197288 1.320604 12.465359 3.520353 22 C 2.309027 6.450721 7.899290 7.753629 4.738975 23 C 7.344326 5.143732 5.022607 14.391888 4.310510 24 C 2.447715 6.828963 8.740605 5.378871 5.501703 25 C 6.504345 1.320374 1.351967 12.056190 4.057658 26 C 3.733666 7.964336 9.783080 4.820105 6.772574 27 C 2.818810 6.726054 8.820900 4.821162 5.583822 28 C 4.864074 8.859508 10.766890 3.501709 7.874919 29 C 4.200173 7.760627 9.897485 3.502327 6.874979 30 C 5.054679 8.771977 10.823359 2.586346 7.923599 31 C 6.447316 9.923499 12.000294 1.159432 9.242803 32 H 3.318514 4.918138 5.905806 10.903843 2.133095 33 H 3.009266 2.714330 4.196647 9.447839 2.149970 34 H 3.970100 3.295145 3.911263 11.019800 2.194022 35 H 2.724927 5.315170 7.083205 9.201422 2.808496 36 H 4.012182 5.451108 6.766312 10.954652 2.749904 37 H 3.220533 6.383694 7.831298 10.052213 3.485320 38 H 3.785390 2.023711 4.124756 9.701107 1.926958 39 H 5.190210 3.553071 4.895185 11.388035 2.706832 40 H 7.567103 5.763454 5.184495 15.004685 4.704683 41 H 7.498280 5.178864 5.597476 13.841095 4.699171 42 H 6.380117 3.221573 2.148081 13.023924 3.914666 43 H 3.348277 7.279882 8.623246 7.724594 5.746878 44 H 7.235142 2.096529 2.143890 12.302821 4.891476 45 H 4.094126 8.310544 9.963990 5.620195 7.047809 46 H 2.436319 6.033256 8.186649 5.638311 4.822894 47 H 5.827643 9.779006 11.618092 3.482617 8.843537 48 H 4.826864 7.952472 10.154468 3.483842 7.215644 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515764 2.524591 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847315 2.481663 0.000000 16 C 3.167166 3.064837 1.389898 3.844047 4.482836 17 C 3.536632 3.650111 1.392175 3.571938 4.870410 18 C 3.659601 4.394538 5.859301 4.258458 2.213747 19 C 4.437277 4.369052 2.443102 4.855181 5.814927 20 C 4.710686 4.804971 2.431594 4.632975 6.124947 21 C 4.792896 2.523497 3.431466 5.994564 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429484 23 C 5.049413 5.067311 2.784127 5.159034 6.496031 24 C 4.918520 5.535103 6.990649 5.288247 3.573482 25 C 5.581916 3.463482 3.999218 6.491247 6.155765 26 C 6.147302 6.638940 8.275039 6.577949 4.716044 27 C 5.190248 5.836547 7.009393 5.292783 4.106865 28 C 7.333149 7.781362 9.375352 7.636066 5.959615 29 C 6.548327 7.106713 8.274706 6.556257 5.488581 30 C 7.509683 7.990247 9.379752 7.630773 6.286760 31 C 8.881303 9.318960 10.677023 8.928601 7.695300 32 H 1.090549 2.804209 2.630060 2.153536 2.109215 33 H 2.846408 1.088556 3.443723 4.166254 2.623094 34 H 2.715432 1.085561 2.893361 4.193995 3.011089 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753730 3.735309 39 H 3.714893 3.897705 2.124624 3.555817 4.884034 40 H 5.154903 5.039776 3.415740 5.647360 6.464764 41 H 5.585541 5.718330 3.413964 5.322376 6.973638 42 H 4.943565 2.859406 3.756028 6.230377 5.513553 43 H 4.933836 5.327193 7.129317 5.814303 3.485492 44 H 6.436401 4.443110 4.781300 7.211873 7.010413 45 H 6.334658 6.777497 8.535793 6.905186 4.843901 46 H 4.534674 5.273693 6.173920 4.508246 3.698186 47 H 8.271241 8.664139 10.352614 8.618348 6.853759 48 H 7.007784 7.566691 8.529094 6.864933 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408038 4.183935 6.830057 4.136322 4.805884 22 C 6.629357 7.218011 1.368512 7.983008 8.491156 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884223 7.712985 1.466531 9.227947 9.081439 25 C 4.524542 4.140082 7.341895 5.119411 4.771202 26 C 9.088654 9.062319 2.503127 10.449564 10.429621 27 C 8.083591 7.493221 2.473752 9.371931 8.858372 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398906 8.655092 3.749946 10.668657 10.007272 30 C 10.423440 9.872587 4.258851 11.734924 11.240857 31 C 11.765848 11.086575 5.685746 13.061304 12.442735 32 H 2.761962 3.826876 4.305871 3.979013 4.792612 33 H 4.117499 4.453789 3.623409 5.440114 5.704458 34 H 2.948091 4.201566 4.643207 4.234831 5.203659 35 H 4.563082 3.784567 4.041444 5.579343 4.944275 36 H 3.389067 2.933423 5.317399 4.164093 3.785488 37 H 4.564715 4.566463 4.301991 5.517954 5.515588 38 H 3.951067 2.847708 4.891039 4.997440 4.156183 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635342 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348681 4.695142 7.058876 4.013348 5.210052 43 H 7.541531 8.249668 2.209993 8.886756 9.511147 44 H 5.392499 4.653838 8.080499 5.858782 5.166836 45 H 9.207571 9.450942 2.733345 10.575036 10.795985 46 H 7.326645 6.542194 2.658614 8.566863 7.892346 47 H 11.205719 11.074153 4.641507 12.567281 12.451740 48 H 9.739364 8.740283 4.614599 10.950932 10.054597 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761883 8.799297 0.000000 24 C 7.886256 2.532456 9.735847 0.000000 25 C 2.086434 7.654709 5.205133 8.112651 0.000000 26 C 8.909301 3.020019 11.032710 1.398886 9.209011 27 C 8.119588 3.764359 9.686111 1.398585 8.008268 28 C 9.988960 4.399600 12.127847 2.417355 10.085506 29 C 9.289062 4.943648 10.911619 2.417915 8.997887 30 C 10.165425 5.203435 12.077599 2.792527 9.993133 31 C 11.419094 6.606939 13.342017 4.219440 11.104174 32 H 4.767973 4.222393 4.826349 5.677432 5.908833 33 H 3.239567 3.778680 6.088963 4.650582 3.879575 34 H 2.642878 4.400800 5.188589 5.927308 4.126346 35 H 6.314421 4.843175 5.707569 4.821366 6.492529 36 H 5.973640 5.788563 4.300934 6.341786 6.424285 37 H 6.864323 4.693494 5.911395 5.330649 7.509961 38 H 3.744678 5.588625 5.044691 5.591312 3.222822 39 H 4.670509 7.182332 3.363508 7.316373 4.219319 40 H 4.586921 8.499818 2.156208 9.956151 5.816190 41 H 5.637993 9.353353 2.136689 9.739548 5.280777 42 H 1.077129 6.817868 4.894063 8.228469 3.142867 43 H 7.506551 1.076265 9.766449 2.938547 8.438343 44 H 3.127194 8.502547 5.730911 8.723080 1.077017 45 H 9.006376 2.722205 11.278182 2.156294 9.524929 46 H 7.535303 4.024986 8.783378 2.139035 7.321028 47 H 10.824897 5.058448 13.115067 3.397051 10.979413 48 H 9.656272 5.881783 11.060904 3.397835 9.150879 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060035 7.490508 8.366443 33 H 5.699338 4.992704 6.805577 6.223948 7.036261 34 H 6.921578 6.437944 8.156831 7.749693 8.526882 35 H 6.170789 4.572763 7.095828 5.753435 6.921190 36 H 7.649782 6.266603 8.689793 7.495030 8.626092 37 H 6.513926 5.464367 7.587814 6.704141 7.674515 38 H 6.889918 5.285912 7.752681 6.363109 7.526823 39 H 8.694267 6.918763 9.574096 7.988491 9.264275 40 H 11.120958 10.205851 12.350383 11.529917 12.542391 41 H 11.113013 9.383745 12.036154 10.452874 11.739905 42 H 9.186283 8.616908 10.345252 9.841779 10.648071 43 H 2.911304 4.307342 4.244287 5.305647 5.283323 44 H 9.822305 8.478634 10.597170 9.359937 10.388440 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353769 3.321066 0.000000 34 H 9.896275 2.563571 1.772995 0.000000 35 H 8.156655 3.051466 4.239081 4.683859 0.000000 36 H 9.894954 2.504063 4.717408 4.515156 1.770931 37 H 8.972072 2.479232 4.892861 4.822442 1.768374 38 H 8.698475 4.021748 2.540858 3.480893 3.450641 39 H 10.410065 4.273444 4.487585 4.651955 3.447232 40 H 13.895256 4.515568 6.118433 4.701901 6.463245 41 H 12.877275 5.761162 6.552453 6.205409 5.490123 42 H 11.947976 4.685820 3.632261 2.541240 6.706199 43 H 6.616600 5.156178 4.594624 5.160996 5.901272 44 H 11.411780 6.843176 4.766497 5.174297 7.101728 45 H 4.570690 6.835719 5.863949 6.895709 6.655758 46 H 4.585743 5.542426 4.546423 5.975034 3.686270 47 H 2.666960 8.938336 7.671300 8.973336 8.122369 48 H 2.667270 8.012599 6.738346 8.308546 5.951015 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052683 4.603194 2.386704 0.000000 40 H 4.987681 6.187948 5.968680 4.938585 0.000000 41 H 4.433093 6.198558 4.711744 2.494348 4.285583 42 H 6.208413 6.989259 4.556678 5.338018 4.228536 43 H 6.830613 5.666808 6.563652 8.233915 9.337635 44 H 7.101284 8.264536 3.740180 4.576379 6.584163 45 H 7.984605 6.762866 7.384492 9.194504 11.159272 46 H 5.409914 4.812813 4.422500 5.913455 9.450804 47 H 9.684514 8.516944 8.763532 10.624107 13.250549 48 H 7.715698 7.083212 6.482921 7.969862 11.868050 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392203 7.464405 0.000000 44 H 5.476656 4.155445 9.289783 0.000000 45 H 11.552519 9.163667 2.249088 10.215578 0.000000 46 H 8.370966 8.092451 4.774350 7.763950 4.281442 47 H 13.082164 11.136260 4.693238 11.498785 2.449257 48 H 10.394262 10.294737 6.323541 9.403972 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898399 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259921230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861712250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 5 cycles NFock= 5 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 0.000000570 -0.000003367 -0.000002115 2 9 0.000000326 -0.000003531 -0.000000966 3 9 0.000000180 -0.000000189 -0.000000679 4 8 -0.000000280 0.000001438 0.000000559 5 7 -0.000000628 -0.000001884 0.000002861 6 7 0.000000415 0.000000232 -0.000001317 7 7 -0.000000890 -0.000000239 0.000004107 8 7 -0.000001130 -0.000002223 0.000005185 9 7 -0.000000350 0.000005190 0.000000539 10 6 0.000000057 -0.000000393 0.000000003 11 6 0.000000425 -0.000000539 -0.000001760 12 6 -0.000000206 -0.000001790 0.000001421 13 6 0.000000014 -0.000000261 -0.000000350 14 6 0.000000743 0.000000967 -0.000003268 15 6 0.000000522 -0.000001051 -0.000001806 16 6 0.000000217 -0.000001913 -0.000000464 17 6 -0.000000007 0.000001371 0.000000177 18 6 0.000000239 -0.000000678 -0.000001351 19 6 0.000000382 -0.000001900 -0.000000746 20 6 -0.000000077 0.000001399 -0.000000099 21 6 -0.000000551 -0.000003170 0.000003649 22 6 0.000000568 -0.000002465 -0.000001619 23 6 0.000000118 -0.000000213 -0.000000623 24 6 0.000000219 0.000000605 -0.000000893 25 6 -0.000001329 -0.000000699 0.000005258 26 6 0.000000318 -0.000000026 -0.000000966 27 6 0.000000005 0.000002546 -0.000000666 28 6 0.000000052 0.000001110 -0.000000559 29 6 -0.000000098 0.000003661 0.000000016 30 6 -0.000000045 0.000003025 -0.000000292 31 6 -0.000000510 0.000004209 0.000000420 32 1 0.000000762 -0.000001935 -0.000002498 33 1 -0.000000315 -0.000001681 0.000001733 34 1 -0.000000059 -0.000003364 0.000000689 35 1 0.000000517 0.000002250 -0.000002670 36 1 0.000000725 0.000001337 -0.000003297 37 1 0.000001037 0.000000741 -0.000004562 38 1 -0.000000549 0.000001439 0.000001932 39 1 -0.000000215 0.000002615 0.000000408 40 1 0.000000424 -0.000003186 -0.000001150 41 1 -0.000000191 0.000002698 0.000000122 42 1 -0.000000564 -0.000004360 0.000003114 43 1 0.000000571 -0.000003390 -0.000001680 44 1 -0.000001504 0.000000364 0.000006322 45 1 0.000000389 -0.000001489 -0.000001307 46 1 -0.000000057 0.000003007 -0.000000433 47 1 0.000000097 0.000000590 -0.000000605 48 1 -0.000000335 0.000005141 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006322 RMS 0.000001891 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 0.000000042 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= 1.23D-11 DEPred=-3.52D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00144 0.00238 0.00332 0.00346 0.00628 Eigenvalues --- 0.00787 0.00985 0.01406 0.01483 0.01596 Eigenvalues --- 0.01712 0.01877 0.01959 0.02119 0.02124 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02236 Eigenvalues --- 0.02239 0.02250 0.02257 0.02285 0.02288 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02477 Eigenvalues --- 0.02530 0.02559 0.03209 0.03441 0.04056 Eigenvalues --- 0.04947 0.05210 0.05339 0.05535 0.05671 Eigenvalues --- 0.05753 0.05886 0.05985 0.06344 0.06584 Eigenvalues --- 0.07742 0.08153 0.08625 0.09297 0.12476 Eigenvalues --- 0.14949 0.15378 0.15603 0.15926 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16030 0.16060 0.16102 0.16802 0.17149 Eigenvalues --- 0.18004 0.19699 0.20464 0.22041 0.22100 Eigenvalues --- 0.22643 0.23081 0.23283 0.23916 0.24100 Eigenvalues --- 0.24232 0.24608 0.24748 0.25015 0.25060 Eigenvalues --- 0.25141 0.25895 0.26242 0.27296 0.27888 Eigenvalues --- 0.28897 0.29419 0.29919 0.30570 0.31802 Eigenvalues --- 0.33232 0.33703 0.34037 0.34810 0.34977 Eigenvalues --- 0.35036 0.35072 0.35319 0.35423 0.35800 Eigenvalues --- 0.35933 0.35941 0.35983 0.36043 0.36088 Eigenvalues --- 0.36172 0.36361 0.36503 0.36545 0.36648 Eigenvalues --- 0.37332 0.41452 0.42284 0.42986 0.43272 Eigenvalues --- 0.43648 0.44791 0.46128 0.46224 0.47130 Eigenvalues --- 0.47225 0.47493 0.48140 0.48367 0.48500 Eigenvalues --- 0.48676 0.50027 0.50415 0.50862 0.52578 Eigenvalues --- 0.53582 0.53782 0.56234 0.57481 0.61659 Eigenvalues --- 0.64780 0.65505 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.13618263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44112612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 -0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 -0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06230 0.00000 0.00000 0.00000 0.00000 1.06231 D12 3.13015 0.00000 0.00000 0.00000 0.00000 3.13015 D13 1.96865 -0.00000 0.00000 0.00001 0.00001 1.96865 D14 -2.23948 0.00000 0.00000 0.00001 0.00001 -2.23947 D15 -0.17164 0.00000 0.00000 0.00001 0.00001 -0.17163 D16 -0.02124 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12625 0.00000 0.00000 0.00000 0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00000 -0.00000 -3.01556 D19 0.13193 0.00000 0.00000 -0.00000 -0.00000 0.13193 D20 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 -0.00000 0.00000 0.00000 0.00000 3.13216 D26 0.01731 0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92047 0.00000 0.00000 -0.00000 -0.00000 -0.92047 D31 1.23290 0.00000 0.00000 -0.00000 -0.00000 1.23290 D32 -3.00053 0.00000 0.00000 -0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 0.00000 -0.00000 -0.00000 -2.98168 D34 -0.82831 -0.00000 0.00000 -0.00001 -0.00001 -0.82831 D35 1.22144 -0.00000 0.00000 -0.00000 -0.00000 1.22144 D36 1.17438 -0.00000 0.00000 -0.00000 -0.00000 1.17438 D37 -2.95543 -0.00000 0.00000 -0.00000 -0.00000 -2.95544 D38 -0.90568 -0.00000 0.00000 -0.00000 -0.00000 -0.90569 D39 1.28834 -0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 -0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91595 0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 0.00000 0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 0.00000 0.00000 -0.00000 -0.00000 0.10362 D50 1.18571 -0.00000 0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 0.00000 -0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 0.00000 -0.00000 -0.00000 -0.93555 D53 2.20642 0.00000 0.00000 -0.00000 -0.00000 2.20641 D54 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97208 -0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 -0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13952 D59 1.04899 0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84716 -0.00000 0.00000 -0.00001 -0.00001 1.84715 D64 -1.28746 -0.00000 0.00000 -0.00001 -0.00001 -1.28747 D65 -2.27401 -0.00000 0.00000 -0.00001 -0.00001 -2.27403 D66 0.87455 -0.00000 0.00000 -0.00001 -0.00001 0.87454 D67 -0.18417 -0.00000 0.00000 -0.00002 -0.00002 -0.18419 D68 2.96439 -0.00000 0.00000 -0.00001 -0.00001 2.96438 D69 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D72 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D73 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14104 D74 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D75 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D76 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13407 D77 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D87 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D88 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.05884 -0.00000 0.00000 -0.00003 -0.00003 -3.05887 D90 0.08256 -0.00000 0.00000 -0.00003 -0.00003 0.08253 D91 0.08579 -0.00000 0.00000 -0.00004 -0.00004 0.08575 D92 -3.05600 -0.00000 0.00000 -0.00004 -0.00004 -3.05604 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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=-7.176378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570503 2.601824 2 9 0 -3.556456 -0.945759 1.733657 3 9 0 -6.924674 -0.955656 -1.506389 4 8 0 -0.782367 0.315548 -1.214381 5 7 0 -2.183191 1.986168 0.810099 6 7 0 1.563177 -1.044157 0.236814 7 7 0 -1.974622 2.727570 -0.298783 8 7 0 -3.796978 3.457334 0.804340 9 7 0 8.658704 0.774869 -1.744833 10 6 0 -1.502786 -0.184662 -0.115628 11 6 0 -0.864156 -1.546701 0.272601 12 6 0 -1.375819 0.813211 1.054995 13 6 0 -2.968340 -0.395538 -0.486549 14 6 0 -0.773672 -2.474248 -0.935795 15 6 0 0.491474 -1.365343 0.888592 16 6 0 -3.929329 -0.768457 0.445787 17 6 0 -3.407584 -0.220036 -1.795905 18 6 0 2.655856 -0.935372 1.065366 19 6 0 -5.260857 -0.963156 0.138691 20 6 0 -4.734910 -0.405258 -2.157412 21 6 0 -3.278568 2.424593 1.443629 22 6 0 2.396177 -1.184058 2.385801 23 6 0 -5.638402 -0.773935 -1.178607 24 6 0 3.952386 -0.572936 0.483676 25 6 0 -2.967411 3.596912 -0.254032 26 6 0 5.120586 -0.540760 1.252543 27 6 0 4.028788 -0.250281 -0.875035 28 6 0 6.331270 -0.193772 0.685548 29 6 0 5.234912 0.097384 -1.453360 30 6 0 6.394919 0.127961 -0.674330 31 6 0 7.643809 0.485040 -1.264969 32 1 0 -1.519384 -1.987157 1.024912 33 1 0 -0.332472 1.112527 1.137385 34 1 0 -1.699291 0.378650 1.995721 35 1 0 -0.097710 -2.051126 -1.674384 36 1 0 -1.754210 -2.608776 -1.389373 37 1 0 -0.395089 -3.448618 -0.632400 38 1 0 -1.020620 1.253164 -1.304468 39 1 0 -2.679143 0.062824 -2.540885 40 1 0 -5.972219 -1.247826 0.898224 41 1 0 -5.068743 -0.268238 -3.174903 42 1 0 -3.646980 1.972242 2.349089 43 1 0 3.070681 -1.162166 3.224198 44 1 0 -3.088511 4.355634 -1.008778 45 1 0 5.089019 -0.794080 2.302677 46 1 0 3.126110 -0.275676 -1.466805 47 1 0 7.228943 -0.172655 1.286109 48 1 0 5.285614 0.346092 -2.503492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522100 4.239976 6.279265 0.000000 5 N 4.942336 3.366751 6.041698 2.975198 0.000000 6 N 2.557715 5.334873 8.665461 3.075116 4.852504 7 N 5.854575 4.486241 6.287089 2.842119 1.350110 8 N 7.009105 4.506519 5.881874 4.799369 2.183729 9 N 9.329629 12.816809 15.680983 9.467110 11.204535 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544996 2.882661 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411195 2.823169 14 C 3.953963 4.148029 6.361331 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978349 4.288662 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248163 9.919723 4.310850 5.658351 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586536 21 C 5.786240 3.394202 5.781244 4.212376 1.339189 22 C 1.710787 5.992989 10.103444 5.031230 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064234 5.107904 6.655890 25 C 6.973535 4.993370 6.160699 4.057590 2.083716 26 C 4.694502 8.699802 12.364147 6.454752 7.741207 27 C 4.962212 8.051391 10.994294 4.856185 6.813961 28 C 6.065377 9.971517 13.457530 7.380580 8.789977 29 C 6.276754 9.409218 12.205214 6.025973 7.982419 30 C 6.749416 10.294715 13.389478 7.200020 8.901710 31 C 8.172471 11.682675 14.641536 8.428032 10.155255 32 H 2.789562 2.395098 6.057115 3.295464 4.034117 33 H 3.240572 3.871196 7.397571 2.523566 2.072565 34 H 3.183489 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979910 6.916337 2.506293 5.178961 36 H 4.821520 3.970773 5.429567 3.086547 5.112262 37 H 3.909512 4.675123 7.043735 3.828529 5.900425 38 H 5.132730 4.527243 6.306942 0.971598 2.521956 39 H 6.389901 4.478686 4.486872 2.328355 3.895422 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749471 5.411932 42 H 5.647363 2.983568 5.846416 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060578 6.583545 44 H 7.927240 5.987043 6.570659 4.656487 3.121263 45 H 4.424296 8.665508 12.604123 6.933552 7.927333 46 H 4.889412 7.439668 10.073837 3.960991 6.203943 47 H 6.763423 10.822330 14.447700 8.406657 9.668266 48 H 7.096961 9.889617 12.319898 6.203477 8.333833 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588299 10.907415 12.993764 0.000000 10 C 3.203603 2.955887 4.401567 10.335902 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553616 12 C 3.571685 2.419928 3.593915 10.417877 1.543447 13 C 4.634502 3.282764 4.147006 11.753352 1.526401 14 C 2.980107 5.376521 6.881288 10.009046 2.538993 15 C 1.294806 4.923761 6.454156 8.844155 2.525774 16 C 5.503390 4.074000 4.243040 12.870091 2.558147 17 C 5.433193 3.603212 4.520614 12.107342 2.540244 18 C 1.375602 6.059651 7.810446 6.845168 4.387780 19 C 6.825220 4.961067 4.703910 14.153536 3.846275 20 C 6.768043 4.570373 4.956946 13.451833 3.829383 21 C 6.077097 2.197288 1.320604 12.465405 3.520354 22 C 2.309027 6.450714 7.899285 7.753629 4.738971 23 C 7.344330 5.143726 5.022605 14.391895 4.310510 24 C 2.447715 6.828982 8.740626 5.378871 5.501710 25 C 6.504358 1.320374 1.351967 12.056241 4.057657 26 C 3.733667 7.964331 9.783077 4.820105 6.772573 27 C 2.818809 6.726113 8.820959 4.821162 5.583844 28 C 4.864075 8.859513 10.766898 3.501709 7.874922 29 C 4.200172 7.760690 9.897551 3.502326 6.875002 30 C 5.054679 8.772013 10.823399 2.586346 7.923612 31 C 6.447316 9.923540 12.000340 1.159432 9.242817 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009285 2.714332 4.196647 9.447879 2.149971 34 H 3.970116 3.295145 3.911263 11.019836 2.194021 35 H 2.724924 5.315168 7.083205 9.201412 2.808495 36 H 4.012179 5.451107 6.766312 10.954642 2.749904 37 H 3.220523 6.383692 7.831299 10.052189 3.485320 38 H 3.785398 2.023709 4.124755 9.701133 1.926958 39 H 5.190211 3.553061 4.895180 11.388040 2.706831 40 H 7.567109 5.763453 5.184499 15.004697 4.704684 41 H 7.498282 5.178854 5.597469 13.841098 4.699171 42 H 6.380133 3.221573 2.148080 13.023969 3.914669 43 H 3.348277 7.279872 8.623238 7.724595 5.746874 44 H 7.235153 2.096529 2.143890 12.302874 4.891475 45 H 4.094129 8.310513 9.963959 5.620195 7.047799 46 H 2.436317 6.033342 8.186734 5.638310 4.822928 47 H 5.827645 9.778998 11.618083 3.482617 8.843534 48 H 4.826863 7.952559 10.154558 3.483841 7.215674 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482840 17 C 3.536635 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394548 5.859304 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855178 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431467 5.994565 5.374467 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784126 5.159034 6.496034 24 C 4.918520 5.535122 6.990655 5.288242 3.573483 25 C 5.581915 3.463482 3.999216 6.491246 6.155765 26 C 6.147303 6.638942 8.275038 6.577954 4.716045 27 C 5.190248 5.836592 7.009410 5.292763 4.106865 28 C 7.333150 7.781371 9.375354 7.636067 5.959616 29 C 6.548327 7.106759 8.274723 6.556237 5.488581 30 C 7.509684 7.990276 9.379763 7.630764 6.286760 31 C 8.881304 9.318992 10.677034 8.928590 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623095 34 H 2.715432 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157824 3.520290 1.086954 2.717771 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897702 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647356 6.464768 41 H 5.585545 5.718326 3.413964 5.322380 6.973639 42 H 4.943569 2.859406 3.756032 6.230380 5.513559 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436400 4.443110 4.781297 7.211872 7.010413 45 H 6.334661 6.777480 8.535786 6.905201 4.843903 46 H 4.534673 5.273757 6.173945 4.508213 3.698186 47 H 8.271243 8.664138 10.352612 8.618355 6.853760 48 H 7.007783 7.566751 8.529117 6.864906 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183932 6.830068 4.136324 4.805881 22 C 6.629360 7.218008 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712987 1.466531 9.227954 9.081441 25 C 4.524542 4.140074 7.341903 5.119409 4.771192 26 C 9.088656 9.062316 2.503127 10.449567 10.429619 27 C 8.083608 7.493233 2.473752 9.371944 8.858381 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398924 8.655104 3.749947 10.668671 10.007282 30 C 10.423452 9.872593 4.258851 11.734934 11.240861 31 C 11.765860 11.086582 5.685746 13.061314 12.442739 32 H 2.761965 3.826882 4.305870 3.979018 4.792619 33 H 4.117499 4.453788 3.623421 5.440114 5.704457 34 H 2.948088 4.201561 4.643222 4.234827 5.203654 35 H 4.563077 3.784564 4.041443 5.579338 4.944272 36 H 3.389061 2.933427 5.317397 4.164087 3.785492 37 H 4.564713 4.566466 4.301986 5.517953 5.515592 38 H 3.951068 2.847705 4.891040 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695143 7.058889 4.013355 5.210053 43 H 7.541534 8.249665 2.209994 8.886760 9.511146 44 H 5.392498 4.653829 8.080506 5.858779 5.166825 45 H 9.207568 9.450934 2.733346 10.575034 10.795979 46 H 7.326668 6.542213 2.658614 8.566882 7.892361 47 H 11.205721 11.074148 4.641507 12.567282 12.451736 48 H 9.739386 8.740301 4.614599 10.950950 10.054610 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761882 8.799299 0.000000 24 C 7.886278 2.532456 9.735851 0.000000 25 C 2.086434 7.654702 5.205126 8.112671 0.000000 26 C 8.909299 3.020018 11.032710 1.398887 9.209006 27 C 8.119643 3.764361 9.686121 1.398585 8.008329 28 C 9.988968 4.399600 12.127849 2.417356 10.085512 29 C 9.289122 4.943650 10.911629 2.417915 8.997954 30 C 10.165462 5.203435 12.077605 2.792527 9.993172 31 C 11.419136 6.606940 13.342024 4.219440 11.104220 32 H 4.767975 4.222393 4.826356 5.677431 5.908833 33 H 3.239565 3.778673 6.088962 4.650605 3.879576 34 H 2.642878 4.400804 5.188584 5.927330 4.126346 35 H 6.314422 4.843178 5.707564 4.821363 6.492528 36 H 5.973640 5.788564 4.300932 6.341782 6.424284 37 H 6.864325 4.693499 5.911397 5.330638 7.509960 38 H 3.744678 5.588617 5.044689 5.591322 3.222820 39 H 4.670505 7.182327 3.363508 7.316374 4.219309 40 H 4.586926 8.499824 2.156208 9.956159 5.816189 41 H 5.637988 9.353352 2.136689 9.739549 5.280765 42 H 1.077129 6.817868 4.894066 8.228491 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502538 5.730904 8.723099 1.077017 45 H 9.006349 2.722203 11.278178 2.156294 9.524895 46 H 7.535381 4.024989 8.783393 2.139035 7.321116 47 H 10.824892 5.058447 13.115066 3.397051 10.979403 48 H 9.656352 5.881785 11.060918 3.397835 9.150973 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116269 8.060035 7.490505 8.366442 33 H 5.699338 4.992761 6.805588 6.224005 7.036297 34 H 6.921586 6.437987 8.156845 7.749738 8.526914 35 H 6.170795 4.572744 7.095831 5.753417 6.921182 36 H 7.649787 6.266587 8.689795 7.495014 8.626085 37 H 6.513932 5.464331 7.587813 6.704104 7.674496 38 H 6.889911 5.285951 7.752681 6.363150 7.526844 39 H 8.694261 6.918773 9.574092 7.988502 9.264279 40 H 11.120963 10.205865 12.350389 11.529932 12.542401 41 H 11.113009 9.383752 12.036151 10.452880 11.739907 42 H 9.186284 8.616960 10.345263 9.841836 10.648107 43 H 2.911302 4.307345 4.244287 5.305650 5.283324 44 H 9.822297 8.478696 10.597175 9.360007 10.388481 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353807 3.321062 0.000000 34 H 9.896309 2.563568 1.772995 0.000000 35 H 8.156646 3.051466 4.239087 4.683860 0.000000 36 H 9.894945 2.504062 4.717409 4.515152 1.770931 37 H 8.972050 2.479232 4.892863 4.822441 1.768374 38 H 8.698500 4.021748 2.540861 3.480893 3.450642 39 H 10.410070 4.273450 4.487584 4.651951 3.447232 40 H 13.895267 4.515573 6.118433 4.701898 6.463239 41 H 12.877277 5.761170 6.552451 6.205403 5.490121 42 H 11.948017 4.685825 3.632259 2.541240 6.706202 43 H 6.616601 5.156178 4.594613 5.160998 5.901276 44 H 11.411828 6.843176 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863925 6.895699 6.655774 46 H 4.585742 5.542422 4.546504 5.975091 3.686235 47 H 2.666960 8.938337 7.671298 8.973341 8.122377 48 H 2.667270 8.012595 6.738419 8.308602 5.950987 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052692 4.603199 2.386699 0.000000 40 H 4.987673 6.187946 5.968680 4.938585 0.000000 41 H 4.433099 6.198564 4.711740 2.494348 4.285583 42 H 6.208414 6.989263 4.556679 5.338017 4.228544 43 H 6.830615 5.666813 6.563641 8.233909 9.337641 44 H 7.101283 8.264535 3.740178 4.576368 6.584162 45 H 7.984619 6.762890 7.384469 9.194493 11.159272 46 H 5.409887 4.812757 4.422564 5.913475 9.450821 47 H 9.684521 8.516952 8.763523 10.624100 13.250552 48 H 7.715674 7.083162 6.482979 7.969880 11.868068 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392201 7.464403 0.000000 44 H 5.476642 4.155445 9.289772 0.000000 45 H 11.552512 9.163644 2.249083 10.215542 0.000000 46 H 8.370978 8.092523 4.774354 7.764041 4.281443 47 H 13.082158 11.136257 4.693236 11.498773 2.449257 48 H 10.394273 10.294812 6.323544 9.404072 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253637729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855428775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000643 -0.000003300 -0.000002134 2 9 0.000000427 -0.000003549 -0.000000797 3 9 0.000000250 -0.000000190 -0.000000643 4 8 -0.000000191 0.000001330 0.000000647 5 7 -0.000000457 -0.000001831 0.000002983 6 7 0.000000222 0.000000138 -0.000001396 7 7 -0.000001059 -0.000000184 0.000003788 8 7 -0.000001063 -0.000002421 0.000005000 9 7 -0.000000460 0.000005230 0.000000613 10 6 0.000000158 -0.000000334 -0.000000071 11 6 0.000000576 -0.000000627 -0.000001903 12 6 -0.000000161 -0.000001964 0.000001353 13 6 0.000000159 -0.000000259 -0.000000241 14 6 0.000000708 0.000001027 -0.000003192 15 6 0.000000407 -0.000001071 -0.000001766 16 6 0.000000179 -0.000001927 -0.000000580 17 6 -0.000000238 0.000001329 -0.000000089 18 6 0.000000473 -0.000000512 -0.000001319 19 6 0.000000186 -0.000001906 -0.000000866 20 6 -0.000000039 0.000001390 0.000000011 21 6 -0.000000943 -0.000002873 0.000003819 22 6 0.000000543 -0.000002544 -0.000001663 23 6 0.000000140 -0.000000186 -0.000000668 24 6 0.000000264 0.000000629 -0.000000889 25 6 -0.000001141 -0.000000586 0.000005460 26 6 0.000000107 -0.000000092 -0.000001020 27 6 -0.000000077 0.000002491 -0.000000389 28 6 0.000000015 0.000001045 -0.000000366 29 6 -0.000000362 0.000003712 -0.000000208 30 6 -0.000000168 0.000003006 -0.000000074 31 6 0.000000054 0.000004254 0.000000112 32 1 0.000000652 -0.000001899 -0.000002475 33 1 -0.000000322 -0.000001650 0.000001697 34 1 -0.000000032 -0.000003306 0.000000805 35 1 0.000000516 0.000002262 -0.000002666 36 1 0.000000710 0.000001328 -0.000003323 37 1 0.000001041 0.000000739 -0.000004562 38 1 -0.000000559 0.000001460 0.000001954 39 1 -0.000000237 0.000002588 0.000000445 40 1 0.000000432 -0.000003176 -0.000001136 41 1 -0.000000148 0.000002684 0.000000168 42 1 -0.000000511 -0.000004460 0.000003137 43 1 0.000000591 -0.000003429 -0.000001668 44 1 -0.000001513 0.000000343 0.000006331 45 1 0.000000399 -0.000001526 -0.000001340 46 1 -0.000000034 0.000003053 -0.000000466 47 1 0.000000165 0.000000572 -0.000000618 48 1 -0.000000300 0.000005193 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006331 RMS 0.000001893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000059 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 77 DE= 1.73D-11 DEPred=-7.18D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00124 0.00244 0.00318 0.00400 0.00632 Eigenvalues --- 0.00779 0.00985 0.01395 0.01492 0.01596 Eigenvalues --- 0.01709 0.01878 0.01959 0.02119 0.02125 Eigenvalues --- 0.02180 0.02188 0.02197 0.02228 0.02235 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02292 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02475 Eigenvalues --- 0.02530 0.02560 0.03222 0.03435 0.04038 Eigenvalues --- 0.04946 0.05204 0.05337 0.05539 0.05671 Eigenvalues --- 0.05751 0.05897 0.05989 0.06343 0.06520 Eigenvalues --- 0.07748 0.08126 0.08598 0.09271 0.12416 Eigenvalues --- 0.14870 0.15385 0.15559 0.15935 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16030 0.16060 0.16103 0.16813 0.17136 Eigenvalues --- 0.17961 0.19648 0.20474 0.22013 0.22099 Eigenvalues --- 0.22645 0.23034 0.23264 0.23891 0.24070 Eigenvalues --- 0.24285 0.24608 0.24745 0.25009 0.25061 Eigenvalues --- 0.25140 0.25890 0.26229 0.27298 0.27866 Eigenvalues --- 0.28867 0.29454 0.29970 0.30557 0.31742 Eigenvalues --- 0.33239 0.33718 0.34020 0.34807 0.34977 Eigenvalues --- 0.35030 0.35070 0.35332 0.35426 0.35811 Eigenvalues --- 0.35934 0.35943 0.35984 0.36043 0.36089 Eigenvalues --- 0.36175 0.36359 0.36502 0.36547 0.36651 Eigenvalues --- 0.37294 0.41508 0.42298 0.42989 0.43324 Eigenvalues --- 0.43631 0.44802 0.46082 0.46184 0.47033 Eigenvalues --- 0.47227 0.47474 0.48143 0.48368 0.48541 Eigenvalues --- 0.48674 0.49956 0.50434 0.50996 0.52581 Eigenvalues --- 0.53585 0.53802 0.56190 0.57514 0.61636 Eigenvalues --- 0.64704 0.65502 1.28338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.15325088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29523 0.70477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 -0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 -0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 0.00000 2.64119 R50 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 -0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 -0.00000 0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 -0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 -0.00000 0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 0.00000 1.92872 A22 1.90201 -0.00000 -0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 -0.00000 0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 -0.00000 0.00000 -0.00000 1.90719 A27 2.13875 0.00000 -0.00000 0.00000 0.00000 2.13875 A28 2.11071 0.00000 0.00000 -0.00000 0.00000 2.11071 A29 2.03372 -0.00000 -0.00000 0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 -0.00000 0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 0.00000 1.92198 A33 1.90192 0.00000 -0.00000 0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 -0.00000 0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 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1.92634 A55 2.14117 0.00000 -0.00000 0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 0.00000 2.21566 A57 1.92428 -0.00000 -0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 -0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 -0.00000 0.00000 0.00000 2.08348 A62 2.13230 0.00000 -0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 -0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 -0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 -0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 -0.00000 -0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 -0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 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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 0.000022 0.000004 NO Predicted change in Energy=-2.102137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570516 2.601826 2 9 0 -3.556455 -0.945744 1.733663 3 9 0 -6.924677 -0.955654 -1.506380 4 8 0 -0.782366 0.315534 -1.214388 5 7 0 -2.183181 1.986170 0.810087 6 7 0 1.563174 -1.044159 0.236818 7 7 0 -1.974612 2.727565 -0.298801 8 7 0 -3.796962 3.457342 0.804325 9 7 0 8.658692 0.774899 -1.744827 10 6 0 -1.502784 -0.184667 -0.115631 11 6 0 -0.864158 -1.546706 0.272605 12 6 0 -1.375813 0.813211 1.054986 13 6 0 -2.968340 -0.395541 -0.486548 14 6 0 -0.773676 -2.474259 -0.935787 15 6 0 0.491472 -1.365349 0.888595 16 6 0 -3.929329 -0.768450 0.445791 17 6 0 -3.407584 -0.220047 -1.795905 18 6 0 2.655854 -0.935378 1.065369 19 6 0 -5.260858 -0.963147 0.138699 20 6 0 -4.734912 -0.405268 -2.157410 21 6 0 -3.278554 2.424602 1.443618 22 6 0 2.396177 -1.184071 2.385803 23 6 0 -5.638404 -0.773934 -1.178600 24 6 0 3.952382 -0.572937 0.483679 25 6 0 -2.967398 3.596911 -0.254051 26 6 0 5.120589 -0.540793 1.252537 27 6 0 4.028776 -0.250243 -0.875023 28 6 0 6.331271 -0.193797 0.685544 29 6 0 5.234898 0.097431 -1.453348 30 6 0 6.394912 0.127976 -0.674326 31 6 0 7.643799 0.485063 -1.264964 32 1 0 -1.519388 -1.987157 1.024917 33 1 0 -0.332464 1.112525 1.137373 34 1 0 -1.699283 0.378656 1.995716 35 1 0 -0.097712 -2.051143 -1.674377 36 1 0 -1.754214 -2.608786 -1.389366 37 1 0 -0.395097 -3.448629 -0.632387 38 1 0 -1.020617 1.253150 -1.304480 39 1 0 -2.679143 0.062805 -2.540888 40 1 0 -5.972220 -1.247809 0.898234 41 1 0 -5.068746 -0.268255 -3.174901 42 1 0 -3.646966 1.972257 2.349081 43 1 0 3.070682 -1.162180 3.224200 44 1 0 -3.088498 4.355629 -1.008800 45 1 0 5.089028 -0.794146 2.302664 46 1 0 3.126093 -0.275613 -1.466786 47 1 0 7.228949 -0.172705 1.286097 48 1 0 5.285593 0.346169 -2.503473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522107 4.239976 6.279265 0.000000 5 N 4.942347 3.366749 6.041699 2.975198 0.000000 6 N 2.557715 5.334869 8.665459 3.075113 4.852495 7 N 5.854586 4.486238 6.287089 2.842120 1.350110 8 N 7.009115 4.506515 5.881878 4.799370 2.183729 9 N 9.329629 12.816799 15.680978 9.467098 11.204507 10 C 3.788363 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545006 2.882660 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411195 2.823170 14 C 3.953958 4.148033 6.361332 2.803683 4.993016 15 C 1.743805 4.156431 7.804038 2.978350 4.288661 16 C 5.208521 1.352435 3.580241 3.719489 3.281719 17 C 6.196507 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248160 9.919722 4.310850 5.658345 19 C 6.518452 2.334353 2.339794 4.850027 4.315244 20 C 7.350031 4.101380 2.349859 4.126920 4.586539 21 C 5.786249 3.394199 5.781248 4.212377 1.339189 22 C 1.710787 5.992988 10.103444 5.031235 5.788249 23 C 7.460362 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621291 11.064231 5.107900 6.655877 25 C 6.973546 4.993367 6.160701 4.057591 2.083716 26 C 4.694502 8.699802 12.364148 6.454757 7.741211 27 C 4.962211 8.051378 10.994287 4.856167 6.813923 28 C 6.065377 9.971514 13.457529 7.380581 8.789974 29 C 6.276753 9.409205 12.205206 6.025955 7.982379 30 C 6.749415 10.294706 13.389474 7.200011 8.901687 31 C 8.172471 11.682665 14.641531 8.428022 10.155230 32 H 2.789561 2.395100 6.057113 3.295463 4.034118 33 H 3.240584 3.871195 7.397572 2.523566 2.072565 34 H 3.183497 2.296039 6.430380 3.339085 2.055231 35 H 4.384613 4.979914 6.916341 2.506292 5.178961 36 H 4.821517 3.970779 5.429569 3.086545 5.112262 37 H 3.909504 4.675127 7.043735 3.828528 5.900425 38 H 5.132740 4.527242 6.306941 0.971598 2.521957 39 H 6.389904 4.478686 4.486872 2.328355 3.895426 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749471 5.411936 42 H 5.647369 2.983565 5.846421 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060584 6.583550 44 H 7.927251 5.987040 6.570660 4.656488 3.121263 45 H 4.424297 8.665513 12.604126 6.933564 7.927355 46 H 4.889410 7.439650 10.073827 3.960960 6.203886 47 H 6.763423 10.822331 14.447701 8.406662 9.668274 48 H 7.096960 9.889599 12.319888 6.203451 8.333778 6 7 8 9 10 6 N 0.000000 7 N 5.198915 0.000000 8 N 7.022580 2.251759 0.000000 9 N 7.588298 10.907386 12.993729 0.000000 10 C 3.203599 2.955887 4.401568 10.335891 0.000000 11 C 2.479067 4.452977 5.824480 10.007226 1.553615 12 C 3.571675 2.419928 3.593915 10.417855 1.543447 13 C 4.634499 3.282764 4.147009 11.753343 1.526402 14 C 2.980110 5.376521 6.881289 10.009053 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073998 4.243040 12.870082 2.558148 17 C 5.433191 3.603214 4.520620 12.107335 2.540244 18 C 1.375602 6.059647 7.810440 6.845168 4.387778 19 C 6.825218 4.961065 4.703910 14.153528 3.846275 20 C 6.768042 4.570374 4.956953 13.451827 3.829383 21 C 6.077088 2.197288 1.320604 12.465374 3.520355 22 C 2.309027 6.450720 7.899288 7.753629 4.738974 23 C 7.344328 5.143726 5.022609 14.391889 4.310510 24 C 2.447715 6.828971 8.740612 5.378871 5.501705 25 C 6.504350 1.320374 1.351967 12.056207 4.057658 26 C 3.733666 7.964339 9.783082 4.820105 6.772575 27 C 2.818810 6.726072 8.820917 4.821162 5.583828 28 C 4.864074 8.859514 10.766895 3.501709 7.874921 29 C 4.200172 7.760646 9.897504 3.502326 6.874985 30 C 5.054678 8.771990 10.823372 2.586346 7.923603 31 C 6.447315 9.923514 12.000309 1.159432 9.242807 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009273 2.714333 4.196647 9.447854 2.149971 34 H 3.970107 3.295145 3.911263 11.019815 2.194021 35 H 2.724926 5.315168 7.083207 9.201418 2.808496 36 H 4.012181 5.451105 6.766314 10.954648 2.749904 37 H 3.220530 6.383692 7.831301 10.052204 3.485320 38 H 3.785393 2.023709 4.124756 9.701116 1.926958 39 H 5.190209 3.553064 4.895187 11.388033 2.706831 40 H 7.567107 5.763450 5.184497 15.004690 4.704684 41 H 7.498281 5.178856 5.597477 13.841092 4.699171 42 H 6.380123 3.221573 2.148081 13.023938 3.914670 43 H 3.348277 7.279879 8.623243 7.724595 5.746877 44 H 7.235145 2.096529 2.143890 12.302839 4.891475 45 H 4.094127 8.310540 9.963985 5.620195 7.047808 46 H 2.436318 6.033279 8.186671 5.638310 4.822903 47 H 5.827644 9.779009 11.618093 3.482617 8.843537 48 H 4.826863 7.952497 10.154493 3.483841 7.215652 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394543 5.859303 4.258457 2.213747 19 C 4.437279 4.369051 2.443102 4.855181 5.814930 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431470 5.994566 5.374465 22 C 3.902165 4.470807 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535111 6.990651 5.288245 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147302 6.638944 8.275040 6.577949 4.716044 27 C 5.190248 5.836561 7.009398 5.292777 4.106864 28 C 7.333149 7.781368 9.375354 7.636065 5.959615 29 C 6.548327 7.106728 8.274711 6.556250 5.488581 30 C 7.509683 7.990258 9.379755 7.630769 6.286760 31 C 8.881303 9.318972 10.677026 8.928596 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753731 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718328 3.413964 5.322378 6.973639 42 H 4.943569 2.859406 3.756035 6.230382 5.513556 43 H 4.933836 5.327192 7.129318 5.814304 3.485492 44 H 6.436400 4.443111 4.781298 7.211873 7.010413 45 H 6.334659 6.777496 8.535793 6.905189 4.843902 46 H 4.534673 5.273711 6.173926 4.508237 3.698185 47 H 8.271241 8.664143 10.352615 8.618348 6.853759 48 H 7.007783 7.566709 8.529099 6.864925 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183937 6.830061 4.136325 4.805886 22 C 6.629360 7.218010 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712985 1.466531 9.227950 9.081439 25 C 4.524541 4.140079 7.341898 5.119408 4.771197 26 C 9.088657 9.062318 2.503127 10.449567 10.429621 27 C 8.083596 7.493223 2.473752 9.371935 8.858373 28 C 10.279475 10.050053 3.768673 11.630494 11.427488 29 C 9.398912 8.655093 3.749946 10.668661 10.007273 30 C 10.423444 9.872588 4.258851 11.734927 11.240856 31 C 11.765852 11.086575 5.685746 13.061308 12.442734 32 H 2.761965 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623414 5.440113 5.704458 34 H 2.948088 4.201562 4.643216 4.234827 5.203655 35 H 4.563081 3.784566 4.041443 5.579342 4.944274 36 H 3.389065 2.933424 5.317398 4.164092 3.785490 37 H 4.564715 4.566464 4.301989 5.517955 5.515590 38 H 3.951066 2.847705 4.891041 4.997437 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695148 7.058880 4.013357 5.210059 43 H 7.541534 8.249667 2.209993 8.886759 9.511148 44 H 5.392497 4.653833 8.080502 5.858778 5.166829 45 H 9.207573 9.450940 2.733346 10.575039 10.795984 46 H 7.326651 6.542197 2.658614 8.566868 7.892348 47 H 11.205722 11.074151 4.641507 12.567283 12.451739 48 H 9.739370 8.740285 4.614599 10.950936 10.054598 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761886 8.799299 0.000000 24 C 7.886264 2.532456 9.735849 0.000000 25 C 2.086434 7.654707 5.205128 8.112658 0.000000 26 C 8.909302 3.020019 11.032711 1.398886 9.209013 27 C 8.119603 3.764360 9.686113 1.398585 8.008286 28 C 9.988965 4.399601 12.127848 2.417355 10.085511 29 C 9.289080 4.943649 10.911621 2.417915 8.997907 30 C 10.165437 5.203435 12.077600 2.792527 9.993147 31 C 11.419108 6.606939 13.342018 4.219440 11.104190 32 H 4.767976 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778678 6.088963 4.650591 3.879577 34 H 2.642877 4.400804 5.188585 5.927319 4.126346 35 H 6.314423 4.843176 5.707568 4.821365 6.492529 36 H 5.973643 5.788563 4.300934 6.341784 6.424285 37 H 6.864326 4.693496 5.911397 5.330645 7.509961 38 H 3.744679 5.588624 5.044688 5.591317 3.222821 39 H 4.670511 7.182329 3.363508 7.316372 4.219316 40 H 4.586925 8.499823 2.156208 9.956156 5.816187 41 H 5.637995 9.353353 2.136689 9.739547 5.280771 42 H 1.077129 6.817868 4.894071 8.228476 3.142867 43 H 7.506549 1.076265 9.766451 2.938547 8.438340 44 H 3.127194 8.502545 5.730905 8.723087 1.077017 45 H 9.006371 2.722205 11.278183 2.156294 9.524923 46 H 7.535324 4.024987 8.783381 2.139035 7.321052 47 H 10.824899 5.058449 13.115067 3.397051 10.979415 48 H 9.656294 5.881783 11.060906 3.397835 9.150906 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699342 4.992723 6.805584 6.223967 7.036275 34 H 6.921586 6.437959 8.156841 7.749710 8.526896 35 H 6.170789 4.572757 7.095828 5.753429 6.921186 36 H 7.649782 6.266598 8.689792 7.495025 8.626089 37 H 6.513926 5.464357 7.587812 6.704130 7.674508 38 H 6.889918 5.285924 7.752683 6.363122 7.526830 39 H 8.694264 6.918763 9.574093 7.988491 9.264274 40 H 11.120962 10.205856 12.350387 11.529922 12.542395 41 H 11.113011 9.383745 12.036152 10.452873 11.739903 42 H 9.186285 8.616923 10.345257 9.841796 10.648083 43 H 2.911304 4.307343 4.244288 5.305648 5.283324 44 H 9.822306 8.478652 10.597175 9.359957 10.388454 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353783 3.321064 0.000000 34 H 9.896289 2.563569 1.772995 0.000000 35 H 8.156651 3.051466 4.239085 4.683859 0.000000 36 H 9.894950 2.504063 4.717408 4.515153 1.770931 37 H 8.972064 2.479231 4.892862 4.822441 1.768374 38 H 8.698484 4.021748 2.540862 3.480893 3.450642 39 H 10.410063 4.273446 4.487585 4.651952 3.447231 40 H 13.895260 4.515573 6.118432 4.701898 6.463244 41 H 12.877272 5.761167 6.552452 6.205405 5.490122 42 H 11.947989 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594619 5.161000 5.901273 44 H 11.411797 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835720 5.863946 6.895713 6.655761 46 H 4.585742 5.542424 4.546447 5.975052 3.686260 47 H 2.666960 8.938336 7.671304 8.973344 8.122370 48 H 2.667270 8.012597 6.738369 8.308565 5.951006 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987679 6.187949 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208418 6.989264 4.556680 5.338023 4.228545 43 H 6.830614 5.666810 6.563649 8.233912 9.337640 44 H 7.101283 8.264535 3.740178 4.576375 6.584159 45 H 7.984608 6.762871 7.384488 9.194501 11.159276 46 H 5.409906 4.812798 4.422517 5.913458 9.450808 47 H 9.684515 8.516944 8.763532 10.624104 13.250553 48 H 7.715691 7.083198 6.482938 7.969863 11.868055 41 42 43 44 45 41 H 0.000000 42 H 6.128273 0.000000 43 H 10.392203 7.464403 0.000000 44 H 5.476648 4.155445 9.289780 0.000000 45 H 11.552517 9.163663 2.249088 10.215572 0.000000 46 H 8.370967 8.092471 4.774351 7.763974 4.281442 47 H 13.082161 11.136262 4.693239 11.498786 2.449257 48 H 10.394261 10.294758 6.323542 9.404000 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898400 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257051526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858842585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2327 2219. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000666 -0.000003324 -0.000001989 2 9 0.000000386 -0.000003534 -0.000000940 3 9 0.000000167 -0.000000197 -0.000000692 4 8 -0.000000222 0.000001396 0.000000645 5 7 -0.000000720 -0.000001780 0.000003096 6 7 0.000000325 0.000000159 -0.000001389 7 7 -0.000000913 -0.000000328 0.000004037 8 7 -0.000001152 -0.000002418 0.000005216 9 7 -0.000000431 0.000005196 0.000000602 10 6 -0.000000014 -0.000000323 -0.000000010 11 6 0.000000439 -0.000000649 -0.000001945 12 6 -0.000000238 -0.000001854 0.000001336 13 6 0.000000008 -0.000000334 -0.000000144 14 6 0.000000709 0.000001018 -0.000003207 15 6 0.000000568 -0.000001042 -0.000001832 16 6 0.000000264 -0.000001890 -0.000000709 17 6 -0.000000037 0.000001351 0.000000127 18 6 0.000000263 -0.000000586 -0.000001362 19 6 0.000000357 -0.000001905 -0.000000783 20 6 -0.000000052 0.000001421 -0.000000119 21 6 -0.000000614 -0.000003114 0.000003662 22 6 0.000000520 -0.000002510 -0.000001647 23 6 0.000000094 -0.000000241 -0.000000475 24 6 0.000000185 0.000000626 -0.000000923 25 6 -0.000001190 -0.000000528 0.000005216 26 6 0.000000242 -0.000000051 -0.000000937 27 6 -0.000000005 0.000002515 -0.000000541 28 6 0.000000096 0.000001140 -0.000000593 29 6 -0.000000154 0.000003676 -0.000000081 30 6 -0.000000136 0.000003004 -0.000000161 31 6 -0.000000257 0.000004223 0.000000256 32 1 0.000000689 -0.000001897 -0.000002481 33 1 -0.000000324 -0.000001667 0.000001686 34 1 -0.000000000 -0.000003289 0.000000754 35 1 0.000000520 0.000002259 -0.000002662 36 1 0.000000729 0.000001330 -0.000003308 37 1 0.000001047 0.000000733 -0.000004560 38 1 -0.000000519 0.000001452 0.000001926 39 1 -0.000000237 0.000002607 0.000000404 40 1 0.000000435 -0.000003180 -0.000001165 41 1 -0.000000178 0.000002699 0.000000108 42 1 -0.000000497 -0.000004383 0.000003048 43 1 0.000000576 -0.000003423 -0.000001664 44 1 -0.000001527 0.000000394 0.000006303 45 1 0.000000381 -0.000001491 -0.000001297 46 1 -0.000000041 0.000003010 -0.000000450 47 1 0.000000114 0.000000599 -0.000000600 48 1 -0.000000322 0.000005131 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000025 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 78 DE= -1.18D-11 DEPred=-2.10D-11 R= 5.62D-01 Trust test= 5.62D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00120 0.00238 0.00322 0.00351 0.00630 Eigenvalues --- 0.00779 0.00983 0.01404 0.01485 0.01596 Eigenvalues --- 0.01709 0.01878 0.01959 0.02119 0.02125 Eigenvalues --- 0.02180 0.02186 0.02197 0.02228 0.02236 Eigenvalues --- 0.02239 0.02249 0.02257 0.02285 0.02288 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02475 Eigenvalues --- 0.02530 0.02560 0.03225 0.03453 0.04059 Eigenvalues --- 0.04945 0.05205 0.05349 0.05531 0.05672 Eigenvalues --- 0.05752 0.05882 0.05988 0.06332 0.06572 Eigenvalues --- 0.07737 0.08149 0.08638 0.09295 0.12436 Eigenvalues --- 0.14901 0.15377 0.15587 0.15909 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16030 0.16060 0.16103 0.16807 0.17159 Eigenvalues --- 0.17969 0.19763 0.20500 0.22022 0.22091 Eigenvalues --- 0.22636 0.23082 0.23270 0.23920 0.24078 Eigenvalues --- 0.24231 0.24595 0.24748 0.25012 0.25060 Eigenvalues --- 0.25141 0.25903 0.26282 0.27306 0.27921 Eigenvalues --- 0.28905 0.29411 0.29918 0.30555 0.31828 Eigenvalues --- 0.33228 0.33721 0.34012 0.34805 0.34977 Eigenvalues --- 0.35025 0.35067 0.35325 0.35434 0.35800 Eigenvalues --- 0.35933 0.35941 0.35983 0.36044 0.36088 Eigenvalues --- 0.36170 0.36369 0.36502 0.36545 0.36656 Eigenvalues --- 0.37222 0.41471 0.42271 0.42988 0.43351 Eigenvalues --- 0.43623 0.44768 0.46131 0.46232 0.47075 Eigenvalues --- 0.47228 0.47480 0.48144 0.48353 0.48502 Eigenvalues --- 0.48660 0.49972 0.50439 0.50769 0.52636 Eigenvalues --- 0.53591 0.53779 0.56232 0.57453 0.61686 Eigenvalues --- 0.64755 0.65514 1.28322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.14707655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69066 0.30934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 0.00000 2.62311 R31 2.04023 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 -0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D121 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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=-3.185214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570513 2.601825 2 9 0 -3.556455 -0.945747 1.733661 3 9 0 -6.924676 -0.955655 -1.506382 4 8 0 -0.782366 0.315538 -1.214387 5 7 0 -2.183184 1.986170 0.810090 6 7 0 1.563175 -1.044158 0.236817 7 7 0 -1.974616 2.727567 -0.298796 8 7 0 -3.796967 3.457340 0.804330 9 7 0 8.658696 0.774890 -1.744828 10 6 0 -1.502784 -0.184665 -0.115630 11 6 0 -0.864158 -1.546704 0.272603 12 6 0 -1.375814 0.813212 1.054988 13 6 0 -2.968340 -0.395540 -0.486548 14 6 0 -0.773675 -2.474256 -0.935790 15 6 0 0.491472 -1.365347 0.888594 16 6 0 -3.929329 -0.768452 0.445790 17 6 0 -3.407584 -0.220044 -1.795905 18 6 0 2.655854 -0.935376 1.065368 19 6 0 -5.260858 -0.963149 0.138697 20 6 0 -4.734912 -0.405266 -2.157410 21 6 0 -3.278558 2.424599 1.443622 22 6 0 2.396177 -1.184067 2.385802 23 6 0 -5.638404 -0.773935 -1.178602 24 6 0 3.952383 -0.572936 0.483678 25 6 0 -2.967402 3.596912 -0.254045 26 6 0 5.120588 -0.540783 1.252539 27 6 0 4.028780 -0.250254 -0.875027 28 6 0 6.331270 -0.193789 0.685546 29 6 0 5.234903 0.097416 -1.453352 30 6 0 6.394914 0.127972 -0.674327 31 6 0 7.643802 0.485056 -1.264965 32 1 0 -1.519387 -1.987157 1.024915 33 1 0 -0.332466 1.112526 1.137376 34 1 0 -1.699285 0.378655 1.995717 35 1 0 -0.097711 -2.051138 -1.674379 36 1 0 -1.754213 -2.608783 -1.389369 37 1 0 -0.395094 -3.448625 -0.632391 38 1 0 -1.020618 1.253154 -1.304477 39 1 0 -2.679143 0.062810 -2.540887 40 1 0 -5.972220 -1.247814 0.898232 41 1 0 -5.068746 -0.268251 -3.174902 42 1 0 -3.646969 1.972252 2.349084 43 1 0 3.070682 -1.162177 3.224199 44 1 0 -3.088503 4.355631 -1.008793 45 1 0 5.089025 -0.794126 2.302668 46 1 0 3.126098 -0.275632 -1.466792 47 1 0 7.228947 -0.172690 1.286101 48 1 0 5.285600 0.346146 -2.503478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522105 4.239976 6.279265 0.000000 5 N 4.942344 3.366749 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665460 3.075114 4.852497 7 N 5.854583 4.486238 6.287089 2.842120 1.350110 8 N 7.009112 4.506515 5.881877 4.799370 2.183729 9 N 9.329629 12.816802 15.680980 9.467102 11.204515 10 C 3.788361 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545003 2.882660 6.362341 2.397900 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953960 4.148033 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804038 2.978350 4.288661 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196506 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248161 9.919722 4.310850 5.658347 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586539 21 C 5.786246 3.394199 5.781248 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031234 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621292 11.064232 5.107902 6.655881 25 C 6.973543 4.993367 6.160701 4.057592 2.083716 26 C 4.694502 8.699802 12.364148 6.454756 7.741210 27 C 4.962211 8.051382 10.994289 4.856172 6.813934 28 C 6.065377 9.971515 13.457530 7.380581 8.789975 29 C 6.276754 9.409209 12.205209 6.025961 7.982391 30 C 6.749415 10.294709 13.389476 7.200014 8.901694 31 C 8.172471 11.682668 14.641534 8.428025 10.155238 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240582 3.871196 7.397572 2.523566 2.072565 34 H 3.183494 2.296039 6.430381 3.339085 2.055231 35 H 4.384613 4.979913 6.916340 2.506292 5.178961 36 H 4.821518 3.970778 5.429568 3.086545 5.112262 37 H 3.909506 4.675126 7.043735 3.828528 5.900425 38 H 5.132737 4.527242 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895426 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411935 42 H 5.647367 2.983565 5.846419 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060583 6.583549 44 H 7.927248 5.987040 6.570660 4.656488 3.121264 45 H 4.424297 8.665511 12.604125 6.933560 7.927348 46 H 4.889410 7.439656 10.073831 3.960970 6.203903 47 H 6.763423 10.822330 14.447701 8.406661 9.668271 48 H 7.096961 9.889604 12.319892 6.203459 8.333795 6 7 8 9 10 6 N 0.000000 7 N 5.198918 0.000000 8 N 7.022583 2.251759 0.000000 9 N 7.588299 10.907395 12.993740 0.000000 10 C 3.203600 2.955887 4.401568 10.335895 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571678 2.419928 3.593915 10.417862 1.543447 13 C 4.634500 3.282764 4.147008 11.753346 1.526402 14 C 2.980109 5.376521 6.881289 10.009051 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073998 4.243040 12.870085 2.558148 17 C 5.433191 3.603213 4.520619 12.107338 2.540244 18 C 1.375602 6.059649 7.810441 6.845168 4.387779 19 C 6.825218 4.961066 4.703910 14.153531 3.846275 20 C 6.768042 4.570374 4.956951 13.451830 3.829383 21 C 6.077090 2.197288 1.320604 12.465383 3.520355 22 C 2.309027 6.450719 7.899288 7.753629 4.738973 23 C 7.344329 5.143726 5.022608 14.391892 4.310510 24 C 2.447715 6.828975 8.740616 5.378871 5.501707 25 C 6.504352 1.320374 1.351967 12.056218 4.057658 26 C 3.733667 7.964337 9.783080 4.820106 6.772575 27 C 2.818810 6.726085 8.820930 4.821162 5.583833 28 C 4.864074 8.859514 10.766896 3.501709 7.874921 29 C 4.200172 7.760660 9.897519 3.502327 6.874991 30 C 5.054679 8.771998 10.823380 2.586346 7.923606 31 C 6.447316 9.923523 12.000319 1.159432 9.242811 32 H 3.318514 4.918136 5.905808 10.903842 2.133096 33 H 3.009276 2.714333 4.196646 9.447862 2.149971 34 H 3.970109 3.295145 3.911263 11.019821 2.194021 35 H 2.724925 5.315169 7.083207 9.201416 2.808496 36 H 4.012180 5.451106 6.766313 10.954646 2.749904 37 H 3.220528 6.383692 7.831300 10.052200 3.485320 38 H 3.785395 2.023709 4.124756 9.701122 1.926958 39 H 5.190210 3.553064 4.895185 11.388037 2.706831 40 H 7.567107 5.763450 5.184497 15.004692 4.704684 41 H 7.498281 5.178856 5.597475 13.841095 4.699171 42 H 6.380126 3.221573 2.148080 13.023947 3.914670 43 H 3.348277 7.279878 8.623242 7.724595 5.746876 44 H 7.235148 2.096529 2.143890 12.302851 4.891475 45 H 4.094127 8.310532 9.963977 5.620195 7.047805 46 H 2.436318 6.033299 8.186691 5.638310 4.822911 47 H 5.827644 9.779006 11.618090 3.482617 8.843536 48 H 4.826863 7.952517 10.154514 3.483842 7.215659 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394544 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431469 5.994566 5.374465 22 C 3.902165 4.470806 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535114 6.990652 5.288244 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147302 6.638943 8.275039 6.577950 4.716044 27 C 5.190248 5.836570 7.009402 5.292773 4.106864 28 C 7.333150 7.781368 9.375354 7.636066 5.959616 29 C 6.548327 7.106737 8.274715 6.556246 5.488581 30 C 7.509683 7.990263 9.379758 7.630768 6.286760 31 C 8.881303 9.318978 10.677029 8.928595 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464767 41 H 5.585543 5.718328 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756034 6.230381 5.513556 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777491 8.535791 6.905193 4.843902 46 H 4.534673 5.273725 6.173932 4.508230 3.698186 47 H 8.271242 8.664141 10.352614 8.618350 6.853759 48 H 7.007783 7.566721 8.529105 6.864919 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183936 6.830063 4.136325 4.805885 22 C 6.629360 7.218010 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884228 7.712986 1.466531 9.227951 9.081440 25 C 4.524541 4.140078 7.341900 5.119409 4.771197 26 C 9.088656 9.062318 2.503127 10.449567 10.429620 27 C 8.083600 7.493226 2.473752 9.371938 8.858376 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398915 8.655097 3.749946 10.668664 10.007276 30 C 10.423447 9.872590 4.258851 11.734930 11.240859 31 C 11.765855 11.086578 5.685746 13.061310 12.442737 32 H 2.761965 3.826879 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623416 5.440114 5.704458 34 H 2.948088 4.201562 4.643217 4.234827 5.203655 35 H 4.563080 3.784565 4.041443 5.579341 4.944274 36 H 3.389064 2.933425 5.317398 4.164091 3.785490 37 H 4.564715 4.566465 4.301988 5.517954 5.515590 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695147 7.058882 4.013356 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392497 4.653833 8.080504 5.858778 5.166829 45 H 9.207571 9.450939 2.733346 10.575037 10.795982 46 H 7.326657 6.542202 2.658614 8.566872 7.892353 47 H 11.205721 11.074151 4.641507 12.567283 12.451738 48 H 9.739375 8.740291 4.614599 10.950941 10.054602 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886268 2.532456 9.735850 0.000000 25 C 2.086434 7.654706 5.205128 8.112662 0.000000 26 C 8.909301 3.020019 11.032711 1.398886 9.209011 27 C 8.119615 3.764360 9.686116 1.398585 8.008300 28 C 9.988965 4.399600 12.127849 2.417355 10.085512 29 C 9.289092 4.943649 10.911624 2.417915 8.997922 30 C 10.165445 5.203435 12.077602 2.792527 9.993155 31 C 11.419116 6.606939 13.342021 4.219440 11.104200 32 H 4.767975 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778677 6.088963 4.650595 3.879576 34 H 2.642878 4.400803 5.188586 5.927321 4.126346 35 H 6.314423 4.843176 5.707567 4.821364 6.492530 36 H 5.973642 5.788563 4.300933 6.341783 6.424285 37 H 6.864325 4.693496 5.911397 5.330643 7.509961 38 H 3.744679 5.588622 5.044689 5.591318 3.222821 39 H 4.670510 7.182329 3.363508 7.316373 4.219315 40 H 4.586925 8.499823 2.156208 9.956156 5.816187 41 H 5.637994 9.353353 2.136689 9.739548 5.280770 42 H 1.077129 6.817868 4.894070 8.228480 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438339 44 H 3.127194 8.502544 5.730905 8.723091 1.077017 45 H 9.006364 2.722204 11.278181 2.156294 9.524915 46 H 7.535342 4.024987 8.783385 2.139035 7.321072 47 H 10.824896 5.058448 13.115067 3.397051 10.979412 48 H 9.656312 5.881784 11.060910 3.397835 9.150927 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366442 33 H 5.699340 4.992734 6.805585 6.223978 7.036281 34 H 6.921585 6.437967 8.156841 7.749717 8.526900 35 H 6.170791 4.572753 7.095829 5.753425 6.921185 36 H 7.649783 6.266595 8.689793 7.495021 8.626087 37 H 6.513928 5.464349 7.587813 6.704122 7.674505 38 H 6.889916 5.285932 7.752683 6.363130 7.526835 39 H 8.694263 6.918767 9.574094 7.988495 9.264276 40 H 11.120962 10.205859 12.350387 11.529925 12.542397 41 H 11.113011 9.383747 12.036152 10.452876 11.739905 42 H 9.186284 8.616934 10.345258 9.841808 10.648090 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822304 8.478666 10.597176 9.359973 10.388463 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353790 3.321064 0.000000 34 H 9.896294 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972060 2.479232 4.892862 4.822441 1.768374 38 H 8.698489 4.021748 2.540861 3.480893 3.450642 39 H 10.410066 4.273447 4.487585 4.651952 3.447232 40 H 13.895262 4.515573 6.118433 4.701898 6.463243 41 H 12.877275 5.761167 6.552452 6.205405 5.490122 42 H 11.947997 4.685824 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594618 5.160999 5.901274 44 H 11.411807 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835721 5.863939 6.895707 6.655765 46 H 4.585743 5.542423 4.546464 5.975063 3.686252 47 H 2.666960 8.938337 7.671301 8.973342 8.122372 48 H 2.667270 8.012597 6.738384 8.308575 5.951001 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052687 4.603196 2.386700 0.000000 40 H 4.987678 6.187948 5.968679 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338022 4.228544 43 H 6.830614 5.666810 6.563647 8.233912 9.337640 44 H 7.101283 8.264535 3.740179 4.576374 6.584160 45 H 7.984611 6.762877 7.384483 9.194499 11.159274 46 H 5.409900 4.812786 4.422532 5.913464 9.450813 47 H 9.684516 8.516947 8.763530 10.624103 13.250552 48 H 7.715686 7.083187 6.482951 7.969869 11.868059 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392203 7.464403 0.000000 44 H 5.476648 4.155445 9.289779 0.000000 45 H 11.552515 9.163656 2.249086 10.215563 0.000000 46 H 8.370971 8.092486 4.774352 7.763995 4.281442 47 H 13.082161 11.136259 4.693238 11.498783 2.449257 48 H 10.394266 10.294774 6.323542 9.404023 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898401 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9255774829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857565887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2855 1254. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003377 -0.000001892 2 9 0.000000359 -0.000003503 -0.000001062 3 9 0.000000079 -0.000000199 -0.000000727 4 8 -0.000000215 0.000001426 0.000000614 5 7 -0.000000959 -0.000001748 0.000003185 6 7 0.000000480 0.000000231 -0.000001344 7 7 -0.000000820 -0.000000471 0.000004246 8 7 -0.000001195 -0.000002345 0.000005370 9 7 -0.000000510 0.000005190 0.000000632 10 6 -0.000000126 -0.000000319 0.000000035 11 6 0.000000313 -0.000000650 -0.000001997 12 6 -0.000000311 -0.000001740 0.000001331 13 6 -0.000000117 -0.000000403 -0.000000097 14 6 0.000000706 0.000001014 -0.000003220 15 6 0.000000666 -0.000001023 -0.000001866 16 6 0.000000343 -0.000001859 -0.000000766 17 6 0.000000132 0.000001342 0.000000310 18 6 0.000000097 -0.000000667 -0.000001449 19 6 0.000000478 -0.000001884 -0.000000721 20 6 -0.000000067 0.000001430 -0.000000225 21 6 -0.000000297 -0.000003301 0.000003533 22 6 0.000000549 -0.000002463 -0.000001661 23 6 0.000000089 -0.000000275 -0.000000347 24 6 0.000000157 0.000000614 -0.000000948 25 6 -0.000001281 -0.000000478 0.000005024 26 6 0.000000227 -0.000000087 -0.000000916 27 6 -0.000000004 0.000002534 -0.000000513 28 6 0.000000124 0.000001089 -0.000000513 29 6 -0.000000257 0.000003708 -0.000000108 30 6 -0.000000265 0.000002982 -0.000000142 31 6 0.000000003 0.000004289 0.000000147 32 1 0.000000706 -0.000001909 -0.000002466 33 1 -0.000000307 -0.000001698 0.000001690 34 1 0.000000018 -0.000003273 0.000000722 35 1 0.000000522 0.000002258 -0.000002656 36 1 0.000000739 0.000001333 -0.000003300 37 1 0.000001053 0.000000724 -0.000004553 38 1 -0.000000510 0.000001431 0.000001895 39 1 -0.000000236 0.000002609 0.000000368 40 1 0.000000429 -0.000003172 -0.000001180 41 1 -0.000000194 0.000002700 0.000000065 42 1 -0.000000490 -0.000004324 0.000002988 43 1 0.000000553 -0.000003420 -0.000001677 44 1 -0.000001539 0.000000424 0.000006283 45 1 0.000000399 -0.000001522 -0.000001307 46 1 -0.000000029 0.000003039 -0.000000431 47 1 0.000000145 0.000000573 -0.000000603 48 1 -0.000000311 0.000005170 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 RMS 0.000001894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000064 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 79 DE= 5.91D-12 DEPred=-3.19D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00118 0.00242 0.00319 0.00403 0.00627 Eigenvalues --- 0.00782 0.00983 0.01396 0.01491 0.01595 Eigenvalues --- 0.01709 0.01878 0.01960 0.02119 0.02125 Eigenvalues --- 0.02180 0.02187 0.02197 0.02228 0.02235 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02292 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02478 Eigenvalues --- 0.02529 0.02558 0.03226 0.03445 0.04047 Eigenvalues --- 0.04947 0.05204 0.05325 0.05542 0.05671 Eigenvalues --- 0.05751 0.05904 0.05993 0.06325 0.06547 Eigenvalues --- 0.07740 0.08131 0.08582 0.09280 0.12416 Eigenvalues --- 0.14879 0.15381 0.15582 0.15925 0.15985 Eigenvalues --- 0.15999 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16031 0.16060 0.16104 0.16808 0.17156 Eigenvalues --- 0.17940 0.19699 0.20447 0.22017 0.22097 Eigenvalues --- 0.22639 0.23042 0.23261 0.23908 0.24093 Eigenvalues --- 0.24262 0.24608 0.24746 0.25010 0.25063 Eigenvalues --- 0.25139 0.25897 0.26297 0.27298 0.27892 Eigenvalues --- 0.28882 0.29471 0.29947 0.30558 0.31761 Eigenvalues --- 0.33208 0.33727 0.34026 0.34811 0.34977 Eigenvalues --- 0.35024 0.35065 0.35334 0.35430 0.35810 Eigenvalues --- 0.35933 0.35942 0.35985 0.36044 0.36090 Eigenvalues --- 0.36174 0.36374 0.36502 0.36540 0.36655 Eigenvalues --- 0.37365 0.41482 0.42268 0.42988 0.43375 Eigenvalues --- 0.43635 0.44727 0.46106 0.46303 0.47004 Eigenvalues --- 0.47220 0.47470 0.48143 0.48370 0.48554 Eigenvalues --- 0.48678 0.49981 0.50420 0.50912 0.52618 Eigenvalues --- 0.53601 0.53795 0.56276 0.57486 0.61630 Eigenvalues --- 0.64692 0.65514 1.28346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.59831104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37017 0.62983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 0.00000 2.49558 R14 2.55485 0.00000 -0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 -0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83463 0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 0.00000 -0.00000 2.58611 R33 2.77134 0.00000 -0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 -0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 -0.00000 0.00000 -0.00000 2.64119 R50 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1.98672 0.00000 -0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 -0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 -0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 -0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 -0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 -0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 -0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 -0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 -0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 -0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 -0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 -0.00000 0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 0.00000 2.10783 A59 2.25107 0.00000 -0.00000 0.00000 -0.00000 2.25107 A60 2.06741 0.00000 -0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 -0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 0.00000 2.12465 A64 2.08363 -0.00000 -0.00000 0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 -0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 -0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 -0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 -0.00000 0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 -0.00000 0.00000 -0.00000 2.10858 A73 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-0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.368332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570514 2.601825 2 9 0 -3.556454 -0.945745 1.733662 3 9 0 -6.924677 -0.955656 -1.506379 4 8 0 -0.782366 0.315536 -1.214389 5 7 0 -2.183182 1.986171 0.810088 6 7 0 1.563174 -1.044158 0.236817 7 7 0 -1.974615 2.727566 -0.298799 8 7 0 -3.796964 3.457341 0.804328 9 7 0 8.658695 0.774894 -1.744826 10 6 0 -1.502785 -0.184666 -0.115631 11 6 0 -0.864158 -1.546705 0.272603 12 6 0 -1.375813 0.813212 1.054986 13 6 0 -2.968340 -0.395541 -0.486548 14 6 0 -0.773675 -2.474257 -0.935789 15 6 0 0.491472 -1.365348 0.888594 16 6 0 -3.929329 -0.768451 0.445791 17 6 0 -3.407585 -0.220046 -1.795905 18 6 0 2.655854 -0.935376 1.065369 19 6 0 -5.260858 -0.963149 0.138699 20 6 0 -4.734913 -0.405268 -2.157409 21 6 0 -3.278555 2.424601 1.443620 22 6 0 2.396176 -1.184069 2.385802 23 6 0 -5.638405 -0.773935 -1.178600 24 6 0 3.952383 -0.572936 0.483679 25 6 0 -2.967401 3.596912 -0.254048 26 6 0 5.120588 -0.540789 1.252538 27 6 0 4.028778 -0.250247 -0.875025 28 6 0 6.331271 -0.193795 0.685545 29 6 0 5.234901 0.097425 -1.453349 30 6 0 6.394913 0.127974 -0.674326 31 6 0 7.643802 0.485059 -1.264963 32 1 0 -1.519388 -1.987157 1.024916 33 1 0 -0.332464 1.112526 1.137373 34 1 0 -1.699283 0.378656 1.995715 35 1 0 -0.097711 -2.051140 -1.674378 36 1 0 -1.754213 -2.608784 -1.389368 37 1 0 -0.395095 -3.448627 -0.632389 38 1 0 -1.020618 1.253152 -1.304480 39 1 0 -2.679145 0.062806 -2.540888 40 1 0 -5.972219 -1.247811 0.898234 41 1 0 -5.068747 -0.268255 -3.174901 42 1 0 -3.646966 1.972255 2.349083 43 1 0 3.070682 -1.162179 3.224199 44 1 0 -3.088502 4.355630 -1.008797 45 1 0 5.089026 -0.794139 2.302666 46 1 0 3.126095 -0.275620 -1.466789 47 1 0 7.228949 -0.172701 1.286100 48 1 0 5.285597 0.346160 -2.503474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522107 4.239976 6.279265 0.000000 5 N 4.942345 3.366748 6.041700 2.975199 0.000000 6 N 2.557715 5.334869 8.665460 3.075114 4.852496 7 N 5.854586 4.486237 6.287089 2.842120 1.350110 8 N 7.009113 4.506515 5.881879 4.799370 2.183728 9 N 9.329629 12.816800 15.680981 9.467102 11.204512 10 C 3.788362 2.866476 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343817 2.384487 3.809189 12 C 3.545005 2.882660 6.362341 2.397900 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953959 4.148033 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978350 4.288661 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196506 3.606473 3.604842 2.741675 3.627362 18 C 2.533882 6.248160 9.919722 4.310851 5.658346 19 C 6.518451 2.334352 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586540 21 C 5.786247 3.394199 5.781249 4.212377 1.339189 22 C 1.710787 5.992987 10.103443 5.031235 5.788249 23 C 7.460361 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621291 11.064232 5.107902 6.655879 25 C 6.973545 4.993366 6.160702 4.057592 2.083716 26 C 4.694502 8.699801 12.364148 6.454758 7.741211 27 C 4.962211 8.051379 10.994289 4.856170 6.813928 28 C 6.065377 9.971514 13.457530 7.380583 8.789976 29 C 6.276753 9.409206 12.205209 6.025959 7.982384 30 C 6.749415 10.294707 13.389476 7.200014 8.901691 31 C 8.172471 11.682666 14.641534 8.428025 10.155234 32 H 2.789561 2.395099 6.057112 3.295463 4.034117 33 H 3.240584 3.871195 7.397572 2.523566 2.072565 34 H 3.183495 2.296039 6.430381 3.339085 2.055231 35 H 4.384613 4.979914 6.916342 2.506292 5.178961 36 H 4.821518 3.970780 5.429569 3.086544 5.112263 37 H 3.909505 4.675126 7.043735 3.828528 5.900425 38 H 5.132739 4.527242 6.306941 0.971598 2.521957 39 H 6.389904 4.478686 4.486872 2.328356 3.895427 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588622 4.749472 5.411936 42 H 5.647367 2.983565 5.846422 4.863021 2.123997 43 H 2.443171 6.796137 11.060209 6.060584 6.583549 44 H 7.927251 5.987039 6.570661 4.656489 3.121264 45 H 4.424297 8.665511 12.604126 6.933564 7.927353 46 H 4.889410 7.439652 10.073830 3.960965 6.203893 47 H 6.763423 10.822330 14.447702 8.406663 9.668274 48 H 7.096960 9.889601 12.319891 6.203455 8.333786 6 7 8 9 10 6 N 0.000000 7 N 5.198917 0.000000 8 N 7.022582 2.251759 0.000000 9 N 7.588299 10.907392 12.993736 0.000000 10 C 3.203600 2.955887 4.401568 10.335894 0.000000 11 C 2.479067 4.452977 5.824480 10.007226 1.553615 12 C 3.571676 2.419927 3.593915 10.417858 1.543447 13 C 4.634500 3.282764 4.147009 11.753346 1.526402 14 C 2.980110 5.376521 6.881290 10.009052 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525775 16 C 5.503388 4.073998 4.243040 12.870084 2.558147 17 C 5.433191 3.603214 4.520621 12.107338 2.540244 18 C 1.375602 6.059649 7.810440 6.845168 4.387779 19 C 6.825218 4.961065 4.703911 14.153530 3.846275 20 C 6.768042 4.570375 4.956953 13.451830 3.829383 21 C 6.077088 2.197287 1.320604 12.465379 3.520355 22 C 2.309027 6.450720 7.899288 7.753629 4.738974 23 C 7.344329 5.143726 5.022610 14.391892 4.310510 24 C 2.447715 6.828974 8.740614 5.378871 5.501707 25 C 6.504351 1.320374 1.351967 12.056214 4.057658 26 C 3.733666 7.964340 9.783082 4.820106 6.772576 27 C 2.818810 6.726078 8.820923 4.821162 5.583830 28 C 4.864074 8.859516 10.766896 3.501709 7.874922 29 C 4.200172 7.760654 9.897511 3.502327 6.874988 30 C 5.054679 8.771996 10.823377 2.586346 7.923605 31 C 6.447315 9.923520 12.000315 1.159432 9.242810 32 H 3.318514 4.918136 5.905808 10.903842 2.133096 33 H 3.009274 2.714333 4.196646 9.447858 2.149971 34 H 3.970107 3.295145 3.911263 11.019817 2.194021 35 H 2.724926 5.315169 7.083208 9.201417 2.808496 36 H 4.012181 5.451105 6.766315 10.954647 2.749904 37 H 3.220530 6.383692 7.831301 10.052202 3.485320 38 H 3.785395 2.023710 4.124757 9.701120 1.926958 39 H 5.190210 3.553065 4.895187 11.388037 2.706831 40 H 7.567107 5.763450 5.184498 15.004691 4.704684 41 H 7.498282 5.178857 5.597478 13.841096 4.699171 42 H 6.380124 3.221573 2.148080 13.023942 3.914670 43 H 3.348277 7.279880 8.623242 7.724595 5.746877 44 H 7.235147 2.096529 2.143890 12.302847 4.891476 45 H 4.094127 8.310539 9.963982 5.620195 7.047807 46 H 2.436318 6.033289 8.186680 5.638310 4.822907 47 H 5.827644 9.779010 11.618093 3.482617 8.843538 48 H 4.826863 7.952507 10.154503 3.483841 7.215656 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844046 4.482839 17 C 3.536633 3.650110 1.392174 3.571939 4.870410 18 C 3.659602 4.394543 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431470 5.994566 5.374465 22 C 3.902165 4.470806 6.135977 4.769226 2.429484 23 C 5.049415 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535112 6.990652 5.288244 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147302 6.638944 8.275040 6.577949 4.716044 27 C 5.190248 5.836565 7.009400 5.292775 4.106864 28 C 7.333149 7.781368 9.375355 7.636065 5.959615 29 C 6.548327 7.106731 8.274713 6.556249 5.488581 30 C 7.509683 7.990260 9.379757 7.630768 6.286760 31 C 8.881303 9.318975 10.677029 8.928596 7.695300 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718328 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756035 6.230382 5.513555 43 H 4.933836 5.327191 7.129318 5.814304 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777494 8.535793 6.905190 4.843902 46 H 4.534673 5.273716 6.173929 4.508234 3.698185 47 H 8.271242 8.664142 10.352615 8.618349 6.853759 48 H 7.007783 7.566714 8.529103 6.864923 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742691 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183938 6.830061 4.136326 4.805887 22 C 6.629359 7.218010 1.368512 7.983010 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712986 1.466531 9.227951 9.081440 25 C 4.524541 4.140079 7.341900 5.119409 4.771198 26 C 9.088656 9.062319 2.503127 10.449567 10.429622 27 C 8.083598 7.493226 2.473752 9.371936 8.858375 28 C 10.279476 10.050055 3.768673 11.630494 11.427490 29 C 9.398914 8.655096 3.749946 10.668663 10.007276 30 C 10.423446 9.872590 4.258851 11.734929 11.240859 31 C 11.765854 11.086578 5.685746 13.061309 12.442737 32 H 2.761964 3.826879 4.305870 3.979016 4.792616 33 H 4.117499 4.453789 3.623415 5.440114 5.704458 34 H 2.948089 4.201563 4.643215 4.234828 5.203656 35 H 4.563081 3.784566 4.041443 5.579342 4.944275 36 H 3.389065 2.933424 5.317398 4.164092 3.785490 37 H 4.564715 4.566464 4.301988 5.517955 5.515590 38 H 3.951066 2.847705 4.891041 4.997438 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348689 4.695148 7.058880 4.013358 5.210059 43 H 7.541533 8.249667 2.209994 8.886758 9.511147 44 H 5.392497 4.653834 8.080504 5.858778 5.166830 45 H 9.207572 9.450940 2.733346 10.575037 10.795984 46 H 7.326654 6.542201 2.658614 8.566870 7.892351 47 H 11.205722 11.074152 4.641508 12.567283 12.451740 48 H 9.739373 8.740289 4.614599 10.950939 10.054602 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761887 8.799299 0.000000 24 C 7.886265 2.532456 9.735850 0.000000 25 C 2.086434 7.654707 5.205129 8.112661 0.000000 26 C 8.909302 3.020019 11.032711 1.398887 9.209014 27 C 8.119608 3.764360 9.686115 1.398585 8.008293 28 C 9.988965 4.399601 12.127849 2.417355 10.085514 29 C 9.289085 4.943649 10.911623 2.417915 8.997915 30 C 10.165441 5.203435 12.077602 2.792527 9.993152 31 C 11.419112 6.606939 13.342021 4.219440 11.104197 32 H 4.767975 4.222393 4.826353 5.677431 5.908833 33 H 3.239565 3.778678 6.088963 4.650593 3.879576 34 H 2.642877 4.400803 5.188586 5.927319 4.126346 35 H 6.314423 4.843176 5.707568 4.821364 6.492530 36 H 5.973643 5.788563 4.300934 6.341783 6.424285 37 H 6.864325 4.693496 5.911397 5.330644 7.509961 38 H 3.744680 5.588624 5.044689 5.591319 3.222822 39 H 4.670511 7.182330 3.363508 7.316374 4.219316 40 H 4.586926 8.499822 2.156208 9.956156 5.816187 41 H 5.637996 9.353354 2.136689 9.739549 5.280772 42 H 1.077129 6.817866 4.894072 8.228477 3.142867 43 H 7.506547 1.076265 9.766450 2.938547 8.438340 44 H 3.127194 8.502545 5.730906 8.723091 1.077017 45 H 9.006368 2.722204 11.278182 2.156294 9.524922 46 H 7.535331 4.024987 8.783384 2.139035 7.321061 47 H 10.824898 5.058448 13.115068 3.397051 10.979416 48 H 9.656302 5.881784 11.060909 3.397835 9.150917 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699342 4.992727 6.805585 6.223971 7.036278 34 H 6.921585 6.437961 8.156840 7.749712 8.526897 35 H 6.170790 4.572755 7.095828 5.753428 6.921186 36 H 7.649782 6.266597 8.689792 7.495023 8.626088 37 H 6.513926 5.464354 7.587811 6.704126 7.674506 38 H 6.889919 5.285928 7.752685 6.363127 7.526834 39 H 8.694265 6.918766 9.574095 7.988495 9.264277 40 H 11.120962 10.205857 12.350387 11.529924 12.542396 41 H 11.113013 9.383748 12.036154 10.452876 11.739906 42 H 9.186284 8.616927 10.345257 9.841800 10.648085 43 H 2.911304 4.307343 4.244287 5.305648 5.283323 44 H 9.822308 8.478660 10.597178 9.359966 10.388461 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353786 3.321064 0.000000 34 H 9.896291 2.563569 1.772995 0.000000 35 H 8.156650 3.051466 4.239084 4.683858 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972062 2.479231 4.892862 4.822441 1.768374 38 H 8.698488 4.021748 2.540861 3.480893 3.450642 39 H 10.410067 4.273446 4.487585 4.651952 3.447232 40 H 13.895261 4.515572 6.118433 4.701898 6.463244 41 H 12.877276 5.761166 6.552453 6.205405 5.490123 42 H 11.947992 4.685824 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594620 5.160998 5.901273 44 H 11.411805 6.843176 4.766499 5.174297 7.101728 45 H 4.570690 6.835720 5.863944 6.895709 6.655762 46 H 4.585743 5.542424 4.546453 5.975055 3.686257 47 H 2.666960 8.938336 7.671303 8.973342 8.122370 48 H 2.667270 8.012597 6.738375 8.308568 5.951004 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790586 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208418 6.989263 4.556681 5.338023 4.228545 43 H 6.830614 5.666809 6.563649 8.233913 9.337639 44 H 7.101283 8.264536 3.740180 4.576375 6.584159 45 H 7.984609 6.762872 7.384488 9.194501 11.159274 46 H 5.409904 4.812793 4.422524 5.913462 9.450810 47 H 9.684515 8.516944 8.763533 10.624105 13.250552 48 H 7.715689 7.083194 6.482944 7.969868 11.868058 41 42 43 44 45 41 H 0.000000 42 H 6.128274 0.000000 43 H 10.392203 7.464402 0.000000 44 H 5.476649 4.155445 9.289780 0.000000 45 H 11.552517 9.163659 2.249087 10.215571 0.000000 46 H 8.370970 8.092477 4.774351 7.763984 4.281442 47 H 13.082163 11.136260 4.693238 11.498788 2.449257 48 H 10.394266 10.294765 6.323542 9.404012 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898401 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256039855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857830928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1581 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000665 -0.000003314 -0.000002116 2 9 0.000000407 -0.000003551 -0.000000874 3 9 0.000000205 -0.000000192 -0.000000678 4 8 -0.000000218 0.000001404 0.000000607 5 7 -0.000000601 -0.000001855 0.000003016 6 7 0.000000256 0.000000163 -0.000001394 7 7 -0.000000909 -0.000000188 0.000003931 8 7 -0.000001078 -0.000002358 0.000005112 9 7 -0.000000341 0.000005221 0.000000558 10 6 0.000000061 -0.000000351 -0.000000018 11 6 0.000000509 -0.000000652 -0.000001889 12 6 -0.000000200 -0.000001930 0.000001339 13 6 0.000000108 -0.000000278 -0.000000207 14 6 0.000000714 0.000001028 -0.000003194 15 6 0.000000429 -0.000001069 -0.000001788 16 6 0.000000209 -0.000001898 -0.000000593 17 6 -0.000000123 0.000001352 0.000000019 18 6 0.000000381 -0.000000596 -0.000001304 19 6 0.000000258 -0.000001912 -0.000000843 20 6 -0.000000064 0.000001406 -0.000000067 21 6 -0.000000792 -0.000002980 0.000003682 22 6 0.000000513 -0.000002504 -0.000001613 23 6 0.000000144 -0.000000219 -0.000000546 24 6 0.000000210 0.000000625 -0.000000929 25 6 -0.000001258 -0.000000631 0.000005342 26 6 0.000000312 -0.000000025 -0.000000959 27 6 0.000000031 0.000002519 -0.000000554 28 6 0.000000088 0.000001171 -0.000000746 29 6 0.000000000 0.000003687 -0.000000006 30 6 -0.000000027 0.000003027 -0.000000182 31 6 -0.000000612 0.000004127 0.000000421 32 1 0.000000691 -0.000001906 -0.000002477 33 1 -0.000000308 -0.000001670 0.000001683 34 1 -0.000000025 -0.000003304 0.000000795 35 1 0.000000519 0.000002259 -0.000002669 36 1 0.000000713 0.000001327 -0.000003320 37 1 0.000001043 0.000000740 -0.000004562 38 1 -0.000000542 0.000001455 0.000001938 39 1 -0.000000230 0.000002609 0.000000413 40 1 0.000000439 -0.000003181 -0.000001152 41 1 -0.000000161 0.000002696 0.000000145 42 1 -0.000000522 -0.000004422 0.000003117 43 1 0.000000585 -0.000003415 -0.000001670 44 1 -0.000001512 0.000000350 0.000006340 45 1 0.000000375 -0.000001495 -0.000001296 46 1 -0.000000071 0.000003011 -0.000000466 47 1 0.000000072 0.000000591 -0.000000609 48 1 -0.000000342 0.000005128 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000033 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= -3.00D-11 DEPred=-4.37D-12 R= 6.87D+00 Trust test= 6.87D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00150 0.00233 0.00322 0.00345 0.00628 Eigenvalues --- 0.00778 0.00983 0.01403 0.01488 0.01595 Eigenvalues --- 0.01710 0.01878 0.01959 0.02118 0.02125 Eigenvalues --- 0.02180 0.02186 0.02197 0.02228 0.02236 Eigenvalues --- 0.02239 0.02250 0.02257 0.02285 0.02290 Eigenvalues --- 0.02300 0.02316 0.02322 0.02334 0.02474 Eigenvalues --- 0.02529 0.02559 0.03212 0.03440 0.04055 Eigenvalues --- 0.04944 0.05202 0.05345 0.05535 0.05672 Eigenvalues --- 0.05752 0.05869 0.05985 0.06342 0.06562 Eigenvalues --- 0.07739 0.08140 0.08625 0.09293 0.12448 Eigenvalues --- 0.14901 0.15371 0.15599 0.15898 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16031 0.16060 0.16105 0.16802 0.17154 Eigenvalues --- 0.17980 0.19738 0.20493 0.22032 0.22093 Eigenvalues --- 0.22615 0.23084 0.23279 0.23914 0.24071 Eigenvalues --- 0.24217 0.24600 0.24747 0.25013 0.25062 Eigenvalues --- 0.25136 0.25902 0.26262 0.27315 0.27888 Eigenvalues --- 0.28916 0.29408 0.29960 0.30598 0.31808 Eigenvalues --- 0.33225 0.33714 0.33967 0.34818 0.34978 Eigenvalues --- 0.35034 0.35069 0.35324 0.35427 0.35798 Eigenvalues --- 0.35933 0.35942 0.35983 0.36047 0.36089 Eigenvalues --- 0.36167 0.36375 0.36504 0.36543 0.36662 Eigenvalues --- 0.37278 0.41521 0.42313 0.42988 0.43318 Eigenvalues --- 0.43621 0.44732 0.46150 0.46235 0.47106 Eigenvalues --- 0.47226 0.47495 0.48147 0.48341 0.48597 Eigenvalues --- 0.48678 0.50015 0.50380 0.50702 0.52609 Eigenvalues --- 0.53593 0.53774 0.56205 0.57450 0.61650 Eigenvalues --- 0.64735 0.65514 1.28271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.28866264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50166571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 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3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.423375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570494 2.601822 2 9 0 -3.556457 -0.945769 1.733654 3 9 0 -6.924672 -0.955658 -1.506396 4 8 0 -0.782368 0.315557 -1.214377 5 7 0 -2.183198 1.986167 0.810108 6 7 0 1.563179 -1.044155 0.236812 7 7 0 -1.974627 2.727574 -0.298771 8 7 0 -3.796989 3.457328 0.804351 9 7 0 8.658712 0.774848 -1.744836 10 6 0 -1.502787 -0.184658 -0.115626 11 6 0 -0.864154 -1.546698 0.272599 12 6 0 -1.375824 0.813211 1.055000 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773669 -2.474240 -0.935801 15 6 0 0.491475 -1.365339 0.888589 16 6 0 -3.929330 -0.768462 0.445784 17 6 0 -3.407583 -0.220028 -1.795905 18 6 0 2.655857 -0.935367 1.065364 19 6 0 -5.260857 -0.963162 0.138686 20 6 0 -4.734909 -0.405251 -2.157414 21 6 0 -3.278578 2.424585 1.443637 22 6 0 2.396177 -1.184050 2.385800 23 6 0 -5.638401 -0.773935 -1.178611 24 6 0 3.952388 -0.572936 0.483673 25 6 0 -2.967419 3.596913 -0.254019 26 6 0 5.120584 -0.540736 1.252546 27 6 0 4.028797 -0.250308 -0.875044 28 6 0 6.331269 -0.193753 0.685552 29 6 0 5.234922 0.097351 -1.453369 30 6 0 6.394925 0.127951 -0.674333 31 6 0 7.643815 0.485024 -1.264973 32 1 0 -1.519382 -1.987157 1.024908 33 1 0 -0.332477 1.112529 1.137393 34 1 0 -1.699295 0.378645 1.995725 35 1 0 -0.097709 -2.051115 -1.674388 36 1 0 -1.754208 -2.608770 -1.389378 37 1 0 -0.395083 -3.448610 -0.632409 38 1 0 -1.020621 1.253173 -1.304459 39 1 0 -2.679142 0.062838 -2.540883 40 1 0 -5.972219 -1.247838 0.898217 41 1 0 -5.068742 -0.268227 -3.174905 42 1 0 -3.646992 1.972230 2.349094 43 1 0 3.070681 -1.162157 3.224197 44 1 0 -3.088520 4.355638 -1.008762 45 1 0 5.089012 -0.794033 2.302686 46 1 0 3.126122 -0.275720 -1.466818 47 1 0 7.228939 -0.172618 1.286117 48 1 0 5.285628 0.346037 -2.503506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522095 4.239976 6.279265 0.000000 5 N 4.942329 3.366753 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075118 4.852511 7 N 5.854567 4.486244 6.287090 2.842120 1.350110 8 N 7.009098 4.506520 5.881870 4.799367 2.183728 9 N 9.329630 12.816816 15.680987 9.467118 11.204554 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121585 6.343818 2.384487 3.809190 12 C 3.544989 2.882662 6.362339 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823169 14 C 3.953966 4.148026 6.361330 2.803685 4.993016 15 C 1.743805 4.156432 7.804040 2.978347 4.288663 16 C 5.208518 1.352435 3.580241 3.719489 3.281721 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248166 9.919724 4.310850 5.658355 19 C 6.518451 2.334352 2.339794 4.850027 4.315245 20 C 7.350029 4.101380 2.349859 4.126920 4.586535 21 C 5.786234 3.394203 5.781241 4.212375 1.339189 22 C 1.710787 5.992990 10.103444 5.031226 5.788243 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621300 11.064235 5.107906 6.655898 25 C 6.973527 4.993372 6.160698 4.057590 2.083716 26 C 4.694501 8.699803 12.364147 6.454749 7.741203 27 C 4.962213 8.051400 10.994299 4.856197 6.813988 28 C 6.065377 9.971518 13.457530 7.380580 8.789978 29 C 6.276755 9.409228 12.205219 6.025986 7.982447 30 C 6.749416 10.294721 13.389481 7.200026 8.901726 31 C 8.172472 11.682681 14.641540 8.428039 10.155273 32 H 2.789562 2.395097 6.057117 3.295464 4.034117 33 H 3.240564 3.871197 7.397571 2.523566 2.072565 34 H 3.183483 2.296041 6.430380 3.339085 2.055231 35 H 4.384619 4.979908 6.916334 2.506293 5.178961 36 H 4.821522 3.970769 5.429565 3.086549 5.112262 37 H 3.909517 4.675121 7.043735 3.828529 5.900425 38 H 5.132723 4.527245 6.306943 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895420 40 H 6.936102 2.573927 2.602825 5.817371 4.982292 41 H 8.297625 5.180735 2.588621 4.749471 5.411930 42 H 5.647358 2.983568 5.846410 4.863019 2.123997 43 H 2.443170 6.796139 11.060210 6.060575 6.583542 44 H 7.927232 5.987046 6.570659 4.656486 3.121264 45 H 4.424296 8.665504 12.604120 6.933544 7.927316 46 H 4.889413 7.439681 10.073845 3.961013 6.203983 47 H 6.763422 10.822330 14.447698 8.406653 9.668260 48 H 7.096962 9.889629 12.319906 6.203496 8.333872 6 7 8 9 10 6 N 0.000000 7 N 5.198929 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588299 10.907435 12.993789 0.000000 10 C 3.203606 2.955888 4.401566 10.335910 0.000000 11 C 2.479068 4.452978 5.824479 10.007227 1.553616 12 C 3.571691 2.419927 3.593915 10.417892 1.543447 13 C 4.634504 3.282765 4.147004 11.753358 1.526401 14 C 2.980104 5.376522 6.881286 10.009042 2.538993 15 C 1.294806 4.923761 6.454157 8.844155 2.525775 16 C 5.503392 4.074002 4.243040 12.870097 2.558147 17 C 5.433194 3.603211 4.520610 12.107348 2.540244 18 C 1.375602 6.059653 7.810450 6.845168 4.387781 19 C 6.825221 4.961069 4.703908 14.153541 3.846275 20 C 6.768044 4.570373 4.956941 13.451838 3.829383 21 C 6.077104 2.197288 1.320604 12.465427 3.520353 22 C 2.309027 6.450710 7.899284 7.753630 4.738970 23 C 7.344331 5.143727 5.022601 14.391900 4.310509 24 C 2.447715 6.828990 8.740636 5.378871 5.501714 25 C 6.504363 1.320374 1.351967 12.056264 4.057657 26 C 3.733668 7.964325 9.783073 4.820105 6.772572 27 C 2.818809 6.726141 8.820990 4.821162 5.583855 28 C 4.864076 8.859513 10.766900 3.501709 7.874922 29 C 4.200172 7.760720 9.897584 3.502326 6.875013 30 C 5.054680 8.772029 10.823418 2.586346 7.923618 31 C 6.447316 9.923559 12.000362 1.159432 9.242824 32 H 3.318513 4.918137 5.905808 10.903841 2.133096 33 H 3.009293 2.714331 4.196647 9.447896 2.149971 34 H 3.970122 3.295145 3.911263 11.019849 2.194021 35 H 2.724922 5.315168 7.083203 9.201409 2.808495 36 H 4.012177 5.451108 6.766310 10.954639 2.749905 37 H 3.220518 6.383693 7.831298 10.052179 3.485320 38 H 3.785400 2.023709 4.124754 9.701145 1.926958 39 H 5.190213 3.553059 4.895174 11.388046 2.706831 40 H 7.567110 5.763455 5.184498 15.004703 4.704684 41 H 7.498283 5.178853 5.597462 13.841102 4.699171 42 H 6.380140 3.221573 2.148080 13.023991 3.914668 43 H 3.348277 7.279866 8.623236 7.724595 5.746872 44 H 7.235158 2.096529 2.143890 12.302899 4.891475 45 H 4.094130 8.310494 9.963940 5.620194 7.047793 46 H 2.436316 6.033387 8.186778 5.638310 4.822946 47 H 5.827646 9.778989 11.618076 3.482617 8.843532 48 H 4.826863 7.952603 10.154604 3.483842 7.215690 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389898 3.844041 4.482840 17 C 3.536635 3.650108 1.392175 3.571941 4.870411 18 C 3.659602 4.394552 5.859305 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632977 6.124949 21 C 4.792897 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470802 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784126 5.159033 6.496034 24 C 4.918521 5.535130 6.990657 5.288240 3.573483 25 C 5.581915 3.463482 3.999215 6.491246 6.155765 26 C 6.147304 6.638939 8.275037 6.577957 4.716045 27 C 5.190248 5.836614 7.009419 5.292754 4.106865 28 C 7.333151 7.781372 9.375355 7.636069 5.959617 29 C 6.548328 7.106781 8.274733 6.556228 5.488581 30 C 7.509684 7.990289 9.379768 7.630760 6.286761 31 C 8.881304 9.319006 10.677040 8.928586 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715432 1.085561 2.893357 4.193994 3.011097 35 H 2.152355 4.157824 3.520288 1.086954 2.717771 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727533 38 H 3.217277 2.426270 2.679707 3.753732 3.735305 39 H 3.714897 3.897701 2.124624 3.555824 4.884033 40 H 5.154904 5.039776 3.415740 5.647353 6.464769 41 H 5.585546 5.718325 3.413964 5.322381 6.973640 42 H 4.943568 2.859407 3.756029 6.230378 5.513560 43 H 4.933836 5.327185 7.129315 5.814308 3.485492 44 H 6.436400 4.443110 4.781297 7.211872 7.010412 45 H 6.334663 6.777467 8.535782 6.905210 4.843904 46 H 4.534673 5.273790 6.173958 4.508197 3.698186 47 H 8.271244 8.664134 10.352611 8.618359 6.853760 48 H 7.007783 7.566780 8.529129 6.864892 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408041 4.183928 6.830073 4.136322 4.805876 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524543 4.140072 7.341906 5.119410 4.771190 26 C 9.088656 9.062315 2.503128 10.449567 10.429618 27 C 8.083616 7.493240 2.473752 9.371951 8.858387 28 C 10.279478 10.050053 3.768673 11.630496 11.427488 29 C 9.398932 8.655112 3.749947 10.668679 10.007289 30 C 10.423457 9.872597 4.258852 11.734938 11.240865 31 C 11.765866 11.086587 5.685746 13.061319 12.442743 32 H 2.761966 3.826884 4.305870 3.979019 4.792621 33 H 4.117499 4.453787 3.623425 5.440114 5.704456 34 H 2.948089 4.201561 4.643227 4.234827 5.203653 35 H 4.563074 3.784563 4.041443 5.579335 4.944270 36 H 3.389057 2.933429 5.317397 4.164084 3.785493 37 H 4.564712 4.566468 4.301983 5.517952 5.515593 38 H 3.951069 2.847706 4.891040 4.997440 4.156181 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348685 4.695138 7.058895 4.013351 5.210047 43 H 7.541534 8.249663 2.209994 8.886760 9.511145 44 H 5.392500 4.653827 8.080508 5.858781 5.166823 45 H 9.207564 9.450930 2.733347 10.575031 10.795975 46 H 7.326680 6.542225 2.658615 8.566892 7.892370 47 H 11.205719 11.074146 4.641508 12.567281 12.451734 48 H 9.739398 8.740312 4.614599 10.950960 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761878 8.799299 0.000000 24 C 7.886288 2.532457 9.735853 0.000000 25 C 2.086434 7.654699 5.205125 8.112679 0.000000 26 C 8.909297 3.020018 11.032709 1.398887 9.209000 27 C 8.119671 3.764362 9.686127 1.398585 8.008359 28 C 9.988971 4.399600 12.127849 2.417356 10.085512 29 C 9.289152 4.943650 10.911636 2.417915 8.997988 30 C 10.165480 5.203436 12.077609 2.792527 9.993190 31 C 11.419156 6.606940 13.342028 4.219440 11.104241 32 H 4.767974 4.222393 4.826358 5.677431 5.908833 33 H 3.239566 3.778670 6.088962 4.650614 3.879576 34 H 2.642878 4.400803 5.188584 5.927338 4.126346 35 H 6.314420 4.843180 5.707561 4.821362 6.492527 36 H 5.973638 5.788565 4.300931 6.341780 6.424284 37 H 6.864323 4.693500 5.911397 5.330633 7.509960 38 H 3.744677 5.588612 5.044690 5.591325 3.222819 39 H 4.670500 7.182325 3.363508 7.316375 4.219306 40 H 4.586925 8.499825 2.156208 9.956162 5.816191 41 H 5.637983 9.353352 2.136689 9.739550 5.280761 42 H 1.077129 6.817869 4.894061 8.228502 3.142866 43 H 7.506544 1.076265 9.766451 2.938547 8.438329 44 H 3.127194 8.502534 5.730904 8.723107 1.077017 45 H 9.006333 2.722202 11.278175 2.156295 9.524875 46 H 7.535422 4.024990 8.783402 2.139035 7.321162 47 H 10.824887 5.058447 13.115064 3.397051 10.979394 48 H 9.656393 5.881786 11.060927 3.397835 9.151021 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490504 8.366442 33 H 5.699335 4.992788 6.805589 6.224032 7.036312 34 H 6.921584 6.438007 8.156847 7.749758 8.526925 35 H 6.170800 4.572735 7.095834 5.753408 6.921180 36 H 7.649790 6.266579 8.689797 7.495006 8.626082 37 H 6.513936 5.464313 7.587814 6.704086 7.674487 38 H 6.889905 5.285970 7.752679 6.363169 7.526852 39 H 8.694259 6.918781 9.574092 7.988510 9.264283 40 H 11.120963 10.205872 12.350390 11.529939 12.542406 41 H 11.113008 9.383757 12.036151 10.452886 11.739909 42 H 9.186283 8.616987 10.345267 9.841864 10.648125 43 H 2.911301 4.307346 4.244286 5.305651 5.283324 44 H 9.822290 8.478727 10.597173 9.360041 10.388499 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353823 3.321062 0.000000 34 H 9.896321 2.563567 1.772995 0.000000 35 H 8.156643 3.051466 4.239088 4.683860 0.000000 36 H 9.894942 2.504062 4.717410 4.515151 1.770931 37 H 8.972040 2.479232 4.892863 4.822441 1.768374 38 H 8.698510 4.021748 2.540859 3.480892 3.450642 39 H 10.410074 4.273452 4.487583 4.651950 3.447232 40 H 13.895272 4.515573 6.118433 4.701898 6.463236 41 H 12.877280 5.761173 6.552450 6.205403 5.490119 42 H 11.948037 4.685823 3.632260 2.541240 6.706200 43 H 6.616601 5.156178 4.594610 5.160997 5.901278 44 H 11.411850 6.843176 4.766498 5.174297 7.101724 45 H 4.570689 6.835725 5.863910 6.895688 6.655783 46 H 4.585742 5.542420 4.546544 5.975119 3.686217 47 H 2.666959 8.938338 7.671293 8.973338 8.122383 48 H 2.667270 8.012594 6.738454 8.308628 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931916 4.790586 0.000000 39 H 3.052696 4.603202 2.386699 0.000000 40 H 4.987669 6.187944 5.968681 4.938585 0.000000 41 H 4.433101 6.198566 4.711741 2.494349 4.285583 42 H 6.208411 6.989261 4.556678 5.338013 4.228541 43 H 6.830616 5.666815 6.563635 8.233907 9.337642 44 H 7.101284 8.264535 3.740178 4.576365 6.584164 45 H 7.984627 6.762903 7.384455 9.194488 11.159270 46 H 5.409874 4.812728 4.422596 5.913487 9.450831 47 H 9.684525 8.516958 8.763516 10.624097 13.250552 48 H 7.715663 7.083137 6.483008 7.969891 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392200 7.464404 0.000000 44 H 5.476639 4.155444 9.289767 0.000000 45 H 11.552508 9.163631 2.249079 10.215519 0.000000 46 H 8.370986 8.092561 4.774356 7.764088 4.281443 47 H 13.082156 11.136254 4.693235 11.498762 2.449256 48 H 10.394281 10.294850 6.323545 9.404122 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251271889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853062920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 5.54D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000652 -0.000003307 -0.000002158 2 9 0.000000414 -0.000003531 -0.000000844 3 9 0.000000203 -0.000000196 -0.000000643 4 8 -0.000000174 0.000001327 0.000000645 5 7 -0.000000357 -0.000001827 0.000002820 6 7 0.000000307 0.000000181 -0.000001448 7 7 -0.000001171 -0.000000199 0.000004002 8 7 -0.000001103 -0.000002190 0.000004902 9 7 -0.000000356 0.000005275 0.000000557 10 6 0.000000154 -0.000000299 -0.000000074 11 6 0.000000581 -0.000000630 -0.000001901 12 6 -0.000000209 -0.000001870 0.000001372 13 6 0.000000117 -0.000000289 -0.000000291 14 6 0.000000696 0.000001006 -0.000003204 15 6 0.000000331 -0.000001095 -0.000001673 16 6 0.000000240 -0.000001943 -0.000000538 17 6 -0.000000207 0.000001322 -0.000000030 18 6 0.000000489 -0.000000552 -0.000001281 19 6 0.000000208 -0.000001908 -0.000000827 20 6 -0.000000031 0.000001394 0.000000002 21 6 -0.000000840 -0.000003003 0.000003852 22 6 0.000000552 -0.000002496 -0.000001713 23 6 0.000000158 -0.000000180 -0.000000724 24 6 0.000000220 0.000000620 -0.000000881 25 6 -0.000001125 -0.000000674 0.000005408 26 6 0.000000150 -0.000000078 -0.000001012 27 6 -0.000000057 0.000002486 -0.000000395 28 6 0.000000041 0.000001083 -0.000000480 29 6 -0.000000269 0.000003719 -0.000000178 30 6 -0.000000055 0.000003045 -0.000000088 31 6 -0.000000272 0.000004125 0.000000272 32 1 0.000000656 -0.000001901 -0.000002483 33 1 -0.000000327 -0.000001666 0.000001722 34 1 -0.000000030 -0.000003309 0.000000805 35 1 0.000000522 0.000002265 -0.000002677 36 1 0.000000714 0.000001333 -0.000003321 37 1 0.000001041 0.000000738 -0.000004559 38 1 -0.000000572 0.000001431 0.000001941 39 1 -0.000000250 0.000002596 0.000000456 40 1 0.000000418 -0.000003184 -0.000001127 41 1 -0.000000145 0.000002688 0.000000163 42 1 -0.000000534 -0.000004497 0.000003185 43 1 0.000000580 -0.000003429 -0.000001683 44 1 -0.000001520 0.000000344 0.000006341 45 1 0.000000392 -0.000001515 -0.000001336 46 1 -0.000000033 0.000003043 -0.000000478 47 1 0.000000122 0.000000577 -0.000000615 48 1 -0.000000319 0.000005171 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000047 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= -8.64D-12 DEPred=-8.42D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00131 0.00246 0.00325 0.00385 0.00633 Eigenvalues --- 0.00779 0.00985 0.01398 0.01491 0.01595 Eigenvalues --- 0.01708 0.01879 0.01960 0.02119 0.02125 Eigenvalues --- 0.02180 0.02186 0.02196 0.02228 0.02236 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02292 Eigenvalues --- 0.02300 0.02316 0.02322 0.02334 0.02477 Eigenvalues --- 0.02529 0.02559 0.03202 0.03459 0.04048 Eigenvalues --- 0.04945 0.05198 0.05337 0.05541 0.05671 Eigenvalues --- 0.05752 0.05904 0.05977 0.06363 0.06527 Eigenvalues --- 0.07740 0.08136 0.08614 0.09269 0.12479 Eigenvalues --- 0.14830 0.15375 0.15586 0.15923 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16011 0.16012 Eigenvalues --- 0.16031 0.16061 0.16106 0.16842 0.17158 Eigenvalues --- 0.17955 0.19687 0.20516 0.22049 0.22108 Eigenvalues --- 0.22622 0.23033 0.23299 0.23904 0.24070 Eigenvalues --- 0.24262 0.24603 0.24742 0.25017 0.25063 Eigenvalues --- 0.25139 0.25900 0.26317 0.27316 0.27841 Eigenvalues --- 0.28940 0.29447 0.29969 0.30591 0.31721 Eigenvalues --- 0.33239 0.33703 0.33993 0.34844 0.34978 Eigenvalues --- 0.35035 0.35077 0.35319 0.35447 0.35806 Eigenvalues --- 0.35933 0.35944 0.35993 0.36045 0.36087 Eigenvalues --- 0.36177 0.36372 0.36506 0.36544 0.36664 Eigenvalues --- 0.37309 0.41575 0.42333 0.42990 0.43222 Eigenvalues --- 0.43627 0.44764 0.46085 0.46166 0.47148 Eigenvalues --- 0.47245 0.47485 0.48145 0.48362 0.48666 Eigenvalues --- 0.48680 0.49975 0.50513 0.51031 0.52586 Eigenvalues --- 0.53598 0.53791 0.56227 0.57524 0.61612 Eigenvalues --- 0.64688 0.65506 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.00783360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30860890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 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0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00001 -0.00001 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.929364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570523 2.601829 2 9 0 -3.556452 -0.945735 1.733667 3 9 0 -6.924678 -0.955655 -1.506373 4 8 0 -0.782364 0.315526 -1.214391 5 7 0 -2.183174 1.986173 0.810078 6 7 0 1.563172 -1.044161 0.236821 7 7 0 -1.974601 2.727565 -0.298810 8 7 0 -3.796955 3.457345 0.804307 9 7 0 8.658684 0.774919 -1.744824 10 6 0 -1.502783 -0.184670 -0.115631 11 6 0 -0.864160 -1.546709 0.272608 12 6 0 -1.375808 0.813213 1.054982 13 6 0 -2.968339 -0.395543 -0.486547 14 6 0 -0.773679 -2.474265 -0.935781 15 6 0 0.491470 -1.365353 0.888599 16 6 0 -3.929328 -0.768447 0.445795 17 6 0 -3.407585 -0.220054 -1.795904 18 6 0 2.655853 -0.935382 1.065372 19 6 0 -5.260857 -0.963143 0.138705 20 6 0 -4.734913 -0.405275 -2.157406 21 6 0 -3.278549 2.424606 1.443605 22 6 0 2.396177 -1.184078 2.385805 23 6 0 -5.638405 -0.773936 -1.178595 24 6 0 3.952379 -0.572937 0.483681 25 6 0 -2.967386 3.596912 -0.254065 26 6 0 5.120591 -0.540819 1.252532 27 6 0 4.028766 -0.250213 -0.875014 28 6 0 6.331272 -0.193819 0.685539 29 6 0 5.234887 0.097466 -1.453339 30 6 0 6.394906 0.127986 -0.674323 31 6 0 7.643792 0.485078 -1.264961 32 1 0 -1.519391 -1.987156 1.024922 33 1 0 -0.332458 1.112525 1.137365 34 1 0 -1.699277 0.378663 1.995714 35 1 0 -0.097714 -2.051152 -1.674371 36 1 0 -1.754218 -2.608792 -1.389360 37 1 0 -0.395101 -3.448635 -0.632378 38 1 0 -1.020612 1.253143 -1.304485 39 1 0 -2.679144 0.062794 -2.540889 40 1 0 -5.972219 -1.247801 0.898242 41 1 0 -5.068747 -0.268265 -3.174898 42 1 0 -3.646964 1.972263 2.349067 43 1 0 3.070683 -1.162188 3.224201 44 1 0 -3.088484 4.355628 -1.008817 45 1 0 5.089035 -0.794199 2.302653 46 1 0 3.126079 -0.275564 -1.466772 47 1 0 7.228955 -0.172748 1.286087 48 1 0 5.285577 0.346228 -2.503458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239975 6.279265 0.000000 5 N 4.942353 3.366749 6.041702 2.975198 0.000000 6 N 2.557715 5.334865 8.665457 3.075111 4.852489 7 N 5.854593 4.486240 6.287096 2.842121 1.350110 8 N 7.009122 4.506514 5.881875 4.799367 2.183729 9 N 9.329629 12.816790 15.680973 9.467090 11.204487 10 C 3.788366 2.866476 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343815 2.384487 3.809190 12 C 3.545012 2.882659 6.362342 2.397899 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823171 14 C 3.953956 4.148033 6.361331 2.803683 4.993016 15 C 1.743805 4.156428 7.804037 2.978351 4.288661 16 C 5.208522 1.352435 3.580241 3.719489 3.281720 17 C 6.196509 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248156 9.919720 4.310849 5.658342 19 C 6.518451 2.334353 2.339794 4.850027 4.315246 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786257 3.394196 5.781244 4.212374 1.339189 22 C 1.710787 5.992986 10.103443 5.031237 5.788251 23 C 7.460362 3.584035 1.339761 4.976880 4.848881 24 C 3.972098 7.621286 11.064229 5.107897 6.655869 25 C 6.973553 4.993368 6.160706 4.057590 2.083716 26 C 4.694502 8.699801 12.364148 6.454759 7.741217 27 C 4.962210 8.051367 10.994280 4.856152 6.813894 28 C 6.065377 9.971511 13.457528 7.380581 8.789974 29 C 6.276753 9.409193 12.205199 6.025940 7.982349 30 C 6.749415 10.294699 13.389470 7.200004 8.901672 31 C 8.172471 11.682657 14.641527 8.428013 10.155212 32 H 2.789561 2.395098 6.057109 3.295463 4.034118 33 H 3.240594 3.871195 7.397572 2.523564 2.072565 34 H 3.183502 2.296040 6.430383 3.339085 2.055231 35 H 4.384611 4.979914 6.916341 2.506291 5.178960 36 H 4.821516 3.970781 5.429568 3.086544 5.112263 37 H 3.909500 4.675127 7.043734 3.828527 5.900425 38 H 5.132744 4.527242 6.306944 0.971598 2.521956 39 H 6.389907 4.478686 4.486872 2.328357 3.895427 40 H 6.936100 2.573928 2.602825 5.817371 4.982292 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647377 2.983559 5.846411 4.863018 2.123997 43 H 2.443171 6.796136 11.060209 6.060587 6.583553 44 H 7.927258 5.987042 6.570668 4.656487 3.121264 45 H 4.424297 8.665516 12.604128 6.933572 7.927375 46 H 4.889408 7.439634 10.073818 3.960936 6.203843 47 H 6.763424 10.822331 14.447702 8.406666 9.668282 48 H 7.096959 9.889584 12.319878 6.203430 8.333737 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588298 10.907361 12.993707 0.000000 10 C 3.203596 2.955889 4.401566 10.335883 0.000000 11 C 2.479067 4.452979 5.824478 10.007225 1.553615 12 C 3.571670 2.419928 3.593915 10.417841 1.543447 13 C 4.634497 3.282768 4.147005 11.753336 1.526401 14 C 2.980112 5.376522 6.881286 10.009057 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503384 4.074002 4.243037 12.870075 2.558147 17 C 5.433189 3.603219 4.520616 12.107329 2.540244 18 C 1.375602 6.059643 7.810437 6.845167 4.387777 19 C 6.825215 4.961071 4.703908 14.153522 3.846275 20 C 6.768040 4.570381 4.956948 13.451822 3.829383 21 C 6.077083 2.197288 1.320604 12.465355 3.520353 22 C 2.309027 6.450722 7.899293 7.753629 4.738975 23 C 7.344326 5.143733 5.022606 14.391883 4.310509 24 C 2.447714 6.828961 8.740604 5.378871 5.501702 25 C 6.504343 1.320374 1.351967 12.056181 4.057657 26 C 3.733665 7.964343 9.783090 4.820105 6.772577 27 C 2.818810 6.726039 8.820886 4.821162 5.583816 28 C 4.864073 8.859512 10.766897 3.501709 7.874920 29 C 4.200172 7.760611 9.897471 3.502327 6.874973 30 C 5.054678 8.771971 10.823355 2.586346 7.923596 31 C 6.447315 9.923491 12.000289 1.159432 9.242800 32 H 3.318514 4.918138 5.905807 10.903842 2.133096 33 H 3.009266 2.714330 4.196648 9.447837 2.149970 34 H 3.970102 3.295146 3.911264 11.019800 2.194022 35 H 2.724927 5.315168 7.083203 9.201421 2.808495 36 H 4.012182 5.451108 6.766311 10.954651 2.749904 37 H 3.220533 6.383693 7.831298 10.052212 3.485320 38 H 3.785389 2.023709 4.124754 9.701101 1.926958 39 H 5.190209 3.553069 4.895182 11.388028 2.706832 40 H 7.567104 5.763456 5.184496 15.004683 4.704684 41 H 7.498279 5.178863 5.597473 13.841088 4.699171 42 H 6.380119 3.221573 2.148081 13.023923 3.914666 43 H 3.348277 7.279882 8.623249 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302810 4.891475 45 H 4.094125 8.310559 9.964010 5.620195 7.047815 46 H 2.436319 6.033229 8.186624 5.638310 4.822883 47 H 5.827643 9.779016 11.618105 3.482617 8.843540 48 H 4.826864 7.952448 10.154445 3.483841 7.215636 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167166 3.064836 1.389898 3.844046 4.482837 17 C 3.536632 3.650111 1.392175 3.571938 4.870410 18 C 3.659601 4.394539 5.859301 4.258458 2.213747 19 C 4.437277 4.369052 2.443102 4.855181 5.814928 20 C 4.710687 4.804970 2.431594 4.632976 6.124947 21 C 4.792896 2.523498 3.431465 5.994563 5.374464 22 C 3.902166 4.470809 6.135978 4.769225 2.429485 23 C 5.049414 5.067311 2.784126 5.159034 6.496031 24 C 4.918520 5.535104 6.990648 5.288246 3.573482 25 C 5.581916 3.463482 3.999217 6.491246 6.155765 26 C 6.147301 6.638948 8.275041 6.577944 4.716044 27 C 5.190248 5.836539 7.009388 5.292786 4.106864 28 C 7.333148 7.781367 9.375353 7.636062 5.959615 29 C 6.548326 7.106705 8.274700 6.556259 5.488580 30 C 7.509682 7.990246 9.379750 7.630772 6.286759 31 C 8.881302 9.318958 10.677020 8.928600 7.695299 32 H 1.090549 2.804209 2.630061 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715432 1.085561 2.893360 4.193995 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753730 3.735308 39 H 3.714894 3.897705 2.124624 3.555818 4.884033 40 H 5.154903 5.039776 3.415740 5.647360 6.464765 41 H 5.585542 5.718329 3.413964 5.322377 6.973638 42 H 4.943566 2.859406 3.756027 6.230378 5.513555 43 H 4.933837 5.327194 7.129319 5.814303 3.485492 44 H 6.436401 4.443110 4.781299 7.211872 7.010412 45 H 6.334658 6.777511 8.535798 6.905179 4.843901 46 H 4.534673 5.273676 6.173910 4.508254 3.698186 47 H 8.271240 8.664148 10.352617 8.618342 6.853758 48 H 7.007783 7.566678 8.529085 6.864939 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408038 4.183933 6.830059 4.136322 4.805882 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884223 7.712983 1.466531 9.227947 9.081437 25 C 4.524543 4.140080 7.341894 5.119412 4.771200 26 C 9.088657 9.062320 2.503127 10.449567 10.429622 27 C 8.083586 7.493215 2.473751 9.371927 8.858366 28 C 10.279474 10.050053 3.768673 11.630492 11.427488 29 C 9.398902 8.655085 3.749946 10.668653 10.007266 30 C 10.423438 9.872583 4.258851 11.734922 11.240852 31 C 11.765845 11.086570 5.685745 13.061302 12.442729 32 H 2.761963 3.826877 4.305871 3.979014 4.792613 33 H 4.117499 4.453789 3.623410 5.440114 5.704458 34 H 2.948091 4.201565 4.643211 4.234830 5.203657 35 H 4.563081 3.784566 4.041443 5.579342 4.944274 36 H 3.389066 2.933423 5.317399 4.164092 3.785489 37 H 4.564715 4.566463 4.301990 5.517954 5.515589 38 H 3.951068 2.847708 4.891038 4.997440 4.156183 39 H 3.342783 1.079644 6.516415 3.859795 2.142973 40 H 2.146600 3.859021 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348681 4.695140 7.058879 4.013348 5.210050 43 H 7.541533 8.249668 2.209993 8.886758 9.511148 44 H 5.392500 4.653836 8.080498 5.858783 5.166834 45 H 9.207577 9.450945 2.733345 10.575041 10.795988 46 H 7.326637 6.542184 2.658613 8.566856 7.892337 47 H 11.205723 11.074153 4.641507 12.567284 12.451740 48 H 9.739357 8.740273 4.614599 10.950925 10.054587 21 22 23 24 25 21 C 0.000000 22 C 6.790645 0.000000 23 C 4.761881 8.799299 0.000000 24 C 7.886257 2.532456 9.735846 0.000000 25 C 2.086434 7.654710 5.205132 8.112649 0.000000 26 C 8.909311 3.020020 11.032711 1.398886 9.209019 27 C 8.119576 3.764358 9.686106 1.398584 8.008252 28 C 9.988967 4.399601 12.127847 2.417355 10.085511 29 C 9.289051 4.943648 10.911613 2.417915 8.997870 30 C 10.165423 5.203435 12.077596 2.792526 9.993127 31 C 11.419091 6.606939 13.342013 4.219440 11.104167 32 H 4.767974 4.222394 4.826351 5.677432 5.908834 33 H 3.239567 3.778681 6.088963 4.650582 3.879575 34 H 2.642879 4.400804 5.188588 5.927311 4.126346 35 H 6.314420 4.843174 5.707568 4.821365 6.492528 36 H 5.973640 5.788562 4.300933 6.341785 6.424285 37 H 6.864323 4.693493 5.911396 5.330648 7.509960 38 H 3.744677 5.588625 5.044691 5.591310 3.222819 39 H 4.670506 7.182331 3.363508 7.316371 4.219316 40 H 4.586922 8.499821 2.156208 9.956152 5.816191 41 H 5.637990 9.353354 2.136689 9.739546 5.280774 42 H 1.077129 6.817873 4.894061 8.228471 3.142867 43 H 7.506555 1.076265 9.766450 2.938547 8.438344 44 H 3.127194 8.502547 5.730911 8.723077 1.077017 45 H 9.006395 2.722206 11.278185 2.156294 9.524946 46 H 7.535282 4.024985 8.783370 2.139035 7.321000 47 H 10.824911 5.058449 13.115068 3.397051 10.979425 48 H 9.656253 5.881782 11.060895 3.397835 9.150853 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699347 4.992695 6.805584 6.223939 7.036260 34 H 6.921587 6.437938 8.156838 7.749689 8.526884 35 H 6.170784 4.572767 7.095824 5.753438 6.921189 36 H 7.649778 6.266606 8.689789 7.495032 8.626091 37 H 6.513919 5.464374 7.587808 6.704146 7.674515 38 H 6.889921 5.285900 7.752682 6.363098 7.526818 39 H 8.694266 6.918755 9.574094 7.988483 9.264270 40 H 11.120961 10.205848 12.350385 11.529913 12.542389 41 H 11.113013 9.383739 12.036152 10.452866 11.739900 42 H 9.186294 8.616899 10.345261 9.841770 10.648071 43 H 2.911306 4.307342 4.244289 5.305647 5.283323 44 H 9.822312 8.478616 10.597174 9.359917 10.388433 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353767 3.321065 0.000000 34 H 9.896276 2.563571 1.772995 0.000000 35 H 8.156653 3.051466 4.239082 4.683859 0.000000 36 H 9.894953 2.504063 4.717408 4.515156 1.770931 37 H 8.972071 2.479232 4.892861 4.822443 1.768374 38 H 8.698470 4.021748 2.540858 3.480893 3.450641 39 H 10.410059 4.273445 4.487585 4.651954 3.447231 40 H 13.895254 4.515570 6.118433 4.701900 6.463244 41 H 12.877268 5.761164 6.552452 6.205407 5.490122 42 H 11.947975 4.685822 3.632262 2.541240 6.706199 43 H 6.616600 5.156179 4.594624 5.161000 5.901272 44 H 11.411771 6.843176 4.766497 5.174297 7.101725 45 H 4.570690 6.835718 5.863965 6.895724 6.655751 46 H 4.585743 5.542426 4.546405 5.975022 3.686279 47 H 2.666959 8.938335 7.671310 8.973347 8.122363 48 H 2.667270 8.012599 6.738332 8.308537 5.951020 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052684 4.603195 2.386704 0.000000 40 H 4.987680 6.187949 5.968680 4.938585 0.000000 41 H 4.433094 6.198559 4.711744 2.494348 4.285583 42 H 6.208413 6.989260 4.556677 5.338016 4.228536 43 H 6.830613 5.666807 6.563651 8.233915 9.337638 44 H 7.101284 8.264535 3.740178 4.576377 6.584165 45 H 7.984599 6.762854 7.384500 9.194507 11.159277 46 H 5.409921 4.812827 4.422479 5.913445 9.450797 47 H 9.684509 8.516934 8.763536 10.624107 13.250553 48 H 7.715703 7.083222 6.482904 7.969851 11.868044 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392204 7.464410 0.000000 44 H 5.476654 4.155445 9.289783 0.000000 45 H 11.552520 9.163687 2.249092 10.215595 0.000000 46 H 8.370957 8.092433 4.774348 7.763920 4.281442 47 H 13.082163 11.136275 4.693240 11.498796 2.449258 48 H 10.394252 10.294721 6.323540 9.403942 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9261094095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862885096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2507 2058. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000610 -0.000003363 -0.000002087 2 9 0.000000324 -0.000003512 -0.000000979 3 9 0.000000203 -0.000000188 -0.000000669 4 8 -0.000000263 0.000001374 0.000000597 5 7 -0.000000777 -0.000001866 0.000003048 6 7 0.000000329 0.000000242 -0.000001433 7 7 -0.000000808 -0.000000236 0.000004007 8 7 -0.000001050 -0.000002407 0.000005334 9 7 -0.000000408 0.000005185 0.000000576 10 6 0.000000091 -0.000000379 -0.000000014 11 6 0.000000431 -0.000000554 -0.000001801 12 6 -0.000000174 -0.000001840 0.000001423 13 6 -0.000000002 -0.000000291 -0.000000233 14 6 0.000000743 0.000000964 -0.000003268 15 6 0.000000603 -0.000001050 -0.000001766 16 6 0.000000138 -0.000001934 -0.000000560 17 6 -0.000000022 0.000001367 0.000000154 18 6 0.000000165 -0.000000700 -0.000001366 19 6 0.000000457 -0.000001886 -0.000000740 20 6 -0.000000099 0.000001402 -0.000000096 21 6 -0.000000655 -0.000003095 0.000003676 22 6 0.000000513 -0.000002483 -0.000001522 23 6 0.000000073 -0.000000232 -0.000000573 24 6 0.000000250 0.000000630 -0.000000910 25 6 -0.000001358 -0.000000624 0.000005203 26 6 0.000000333 -0.000000034 -0.000000895 27 6 0.000000017 0.000002550 -0.000000731 28 6 0.000000076 0.000001136 -0.000000553 29 6 -0.000000106 0.000003655 -0.000000021 30 6 -0.000000096 0.000003034 -0.000000280 31 6 -0.000000414 0.000004201 0.000000353 32 1 0.000000746 -0.000001914 -0.000002503 33 1 -0.000000316 -0.000001660 0.000001745 34 1 -0.000000040 -0.000003337 0.000000653 35 1 0.000000510 0.000002246 -0.000002665 36 1 0.000000734 0.000001341 -0.000003292 37 1 0.000001034 0.000000744 -0.000004562 38 1 -0.000000556 0.000001470 0.000001919 39 1 -0.000000196 0.000002625 0.000000401 40 1 0.000000441 -0.000003183 -0.000001165 41 1 -0.000000192 0.000002704 0.000000091 42 1 -0.000000484 -0.000004348 0.000002988 43 1 0.000000580 -0.000003396 -0.000001669 44 1 -0.000001501 0.000000399 0.000006280 45 1 0.000000387 -0.000001479 -0.000001307 46 1 -0.000000046 0.000002998 -0.000000435 47 1 0.000000111 0.000000601 -0.000000593 48 1 -0.000000334 0.000005124 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000001891 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 0.000000053 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= 5.46D-12 DEPred=-1.93D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00155 0.00226 0.00318 0.00346 0.00628 Eigenvalues --- 0.00785 0.00982 0.01405 0.01492 0.01595 Eigenvalues --- 0.01711 0.01878 0.01960 0.02119 0.02125 Eigenvalues --- 0.02180 0.02187 0.02199 0.02228 0.02236 Eigenvalues --- 0.02239 0.02250 0.02257 0.02285 0.02292 Eigenvalues --- 0.02301 0.02316 0.02322 0.02334 0.02478 Eigenvalues --- 0.02530 0.02560 0.03212 0.03457 0.04070 Eigenvalues --- 0.04946 0.05205 0.05354 0.05536 0.05672 Eigenvalues --- 0.05753 0.05885 0.05993 0.06347 0.06584 Eigenvalues --- 0.07749 0.08159 0.08629 0.09297 0.12432 Eigenvalues --- 0.14975 0.15381 0.15590 0.15910 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16010 0.16013 Eigenvalues --- 0.16031 0.16061 0.16108 0.16787 0.17173 Eigenvalues --- 0.18018 0.19748 0.20539 0.22033 0.22103 Eigenvalues --- 0.22622 0.23135 0.23280 0.23918 0.24103 Eigenvalues --- 0.24253 0.24599 0.24755 0.25012 0.25062 Eigenvalues --- 0.25139 0.25900 0.26359 0.27328 0.27926 Eigenvalues --- 0.28941 0.29442 0.29960 0.30597 0.31841 Eigenvalues --- 0.33246 0.33728 0.34003 0.34784 0.34978 Eigenvalues --- 0.35034 0.35063 0.35327 0.35433 0.35802 Eigenvalues --- 0.35933 0.35942 0.35983 0.36049 0.36088 Eigenvalues --- 0.36170 0.36384 0.36503 0.36549 0.36670 Eigenvalues --- 0.37311 0.41571 0.42333 0.42997 0.43265 Eigenvalues --- 0.43619 0.44776 0.46139 0.46286 0.47098 Eigenvalues --- 0.47237 0.47490 0.48151 0.48368 0.48601 Eigenvalues --- 0.48664 0.50040 0.50461 0.50840 0.52681 Eigenvalues --- 0.53609 0.53808 0.56215 0.57509 0.61727 Eigenvalues --- 0.64699 0.65514 1.28343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.22486365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47807 0.52193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 -0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 0.00000 -0.00000 2.03548 R39 2.03385 0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 0.00000 -0.00000 1.79012 A8 1.79141 0.00000 -0.00000 0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A19 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 -0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 -0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 -0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 -0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 -0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 -0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 -0.00000 0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 -0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 -0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 0.00000 2.12258 A53 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 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-2.94925 D43 1.25173 -0.00000 -0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 -0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83376 0.00000 0.00000 0.00000 0.00000 -0.83375 D46 -2.91596 0.00000 -0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 0.00000 -0.00000 0.00000 -0.00000 -3.03834 D49 0.10363 -0.00000 -0.00000 0.00000 -0.00000 0.10363 D50 1.18571 -0.00000 -0.00000 0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 -0.00000 0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 -0.00000 0.00000 -0.00000 -0.93555 D53 2.20641 0.00000 -0.00000 0.00000 -0.00000 2.20641 D54 1.12704 -0.00000 -0.00000 0.00000 0.00000 1.12704 D55 -0.97208 -0.00000 -0.00000 0.00000 0.00000 -0.97208 D56 -3.06676 -0.00000 -0.00000 0.00000 0.00000 -3.06676 D57 -1.04040 0.00000 -0.00000 0.00000 0.00000 -1.04040 D58 -3.13951 0.00000 -0.00000 0.00000 0.00000 -3.13951 D59 1.04899 0.00000 -0.00000 0.00000 0.00000 1.04899 D60 -3.11231 0.00000 -0.00000 0.00000 0.00000 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-0.00262 D79 0.00261 -0.00000 -0.00000 0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 -0.00000 0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 -0.00000 0.00000 0.00000 0.00095 D82 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D84 -0.00590 0.00000 -0.00000 0.00000 -0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13840 0.00000 -0.00000 -0.00000 -0.00000 -3.13841 D87 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D88 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -3.05882 -0.00000 -0.00003 -0.00000 -0.00004 -3.05886 D90 0.08257 -0.00000 -0.00003 -0.00000 -0.00004 0.08254 D91 0.08580 -0.00000 -0.00004 -0.00000 -0.00004 0.08576 D92 -3.05599 -0.00000 -0.00004 -0.00000 -0.00004 -3.05603 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 0.00000 -0.00000 0.00000 0.00000 -0.00285 D96 3.13803 -0.00000 -0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 -0.00000 -0.00000 -0.00000 -3.13251 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 -0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 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 0.000028 0.000004 NO Predicted change in Energy=-1.849715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570512 2.601823 2 9 0 -3.556455 -0.945750 1.733660 3 9 0 -6.924676 -0.955655 -1.506383 4 8 0 -0.782366 0.315540 -1.214386 5 7 0 -2.183185 1.986169 0.810093 6 7 0 1.563175 -1.044158 0.236815 7 7 0 -1.974618 2.727567 -0.298793 8 7 0 -3.796968 3.457340 0.804335 9 7 0 8.658698 0.774886 -1.744828 10 6 0 -1.502785 -0.184665 -0.115630 11 6 0 -0.864157 -1.546704 0.272602 12 6 0 -1.375815 0.813211 1.054989 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773674 -2.474254 -0.935793 15 6 0 0.491472 -1.365347 0.888592 16 6 0 -3.929329 -0.768453 0.445789 17 6 0 -3.407585 -0.220042 -1.795905 18 6 0 2.655855 -0.935375 1.065367 19 6 0 -5.260858 -0.963151 0.138696 20 6 0 -4.734912 -0.405264 -2.157411 21 6 0 -3.278558 2.424599 1.443626 22 6 0 2.396177 -1.184066 2.385801 23 6 0 -5.638404 -0.773934 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967404 3.596912 -0.254040 26 6 0 5.120586 -0.540774 1.252541 27 6 0 4.028783 -0.250264 -0.875030 28 6 0 6.331269 -0.193781 0.685547 29 6 0 5.234906 0.097406 -1.453354 30 6 0 6.394916 0.127969 -0.674327 31 6 0 7.643804 0.485053 -1.264965 32 1 0 -1.519386 -1.987157 1.024913 33 1 0 -0.332467 1.112526 1.137378 34 1 0 -1.699286 0.378653 1.995717 35 1 0 -0.097710 -2.051135 -1.674381 36 1 0 -1.754212 -2.608781 -1.389371 37 1 0 -0.395094 -3.448624 -0.632394 38 1 0 -1.020619 1.253156 -1.304476 39 1 0 -2.679144 0.062813 -2.540887 40 1 0 -5.972220 -1.247816 0.898230 41 1 0 -5.068746 -0.268248 -3.174902 42 1 0 -3.646969 1.972251 2.349088 43 1 0 3.070681 -1.162176 3.224198 44 1 0 -3.088506 4.355632 -1.008788 45 1 0 5.089022 -0.794109 2.302672 46 1 0 3.126102 -0.275648 -1.466797 47 1 0 7.228945 -0.172675 1.286105 48 1 0 5.285605 0.346127 -2.503483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522104 4.239976 6.279265 0.000000 5 N 4.942342 3.366749 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665460 3.075115 4.852499 7 N 5.854582 4.486238 6.287088 2.842120 1.350110 8 N 7.009110 4.506517 5.881879 4.799371 2.183729 9 N 9.329629 12.816803 15.680982 9.467104 11.204520 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545001 2.882660 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823170 14 C 3.953960 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978350 4.288661 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248161 9.919722 4.310850 5.658347 19 C 6.518451 2.334353 2.339793 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586539 21 C 5.786244 3.394201 5.781249 4.212378 1.339189 22 C 1.710787 5.992988 10.103443 5.031233 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621293 11.064233 5.107902 6.655883 25 C 6.973541 4.993367 6.160700 4.057592 2.083716 26 C 4.694502 8.699801 12.364147 6.454754 7.741207 27 C 4.962212 8.051385 10.994291 4.856177 6.813943 28 C 6.065377 9.971514 13.457530 7.380581 8.789973 29 C 6.276754 9.409212 12.205211 6.025965 7.982399 30 C 6.749415 10.294710 13.389477 7.200016 8.901698 31 C 8.172471 11.682669 14.641535 8.428027 10.155242 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240579 3.871196 7.397572 2.523566 2.072565 34 H 3.183493 2.296039 6.430380 3.339085 2.055231 35 H 4.384614 4.979913 6.916340 2.506293 5.178961 36 H 4.821519 3.970778 5.429568 3.086545 5.112262 37 H 3.909507 4.675126 7.043735 3.828528 5.900425 38 H 5.132736 4.527242 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411935 42 H 5.647365 2.983567 5.846422 4.863022 2.123997 43 H 2.443171 6.796137 11.060209 6.060582 6.583547 44 H 7.927247 5.987040 6.570660 4.656489 3.121263 45 H 4.424296 8.665509 12.604124 6.933557 7.927341 46 H 4.889411 7.439660 10.073834 3.960978 6.203916 47 H 6.763423 10.822329 14.447700 8.406659 9.668267 48 H 7.096961 9.889608 12.319895 6.203465 8.333807 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022584 2.251759 0.000000 9 N 7.588299 10.907401 12.993745 0.000000 10 C 3.203600 2.955887 4.401569 10.335896 0.000000 11 C 2.479067 4.452977 5.824480 10.007226 1.553615 12 C 3.571679 2.419928 3.593915 10.417865 1.543447 13 C 4.634500 3.282763 4.147009 11.753348 1.526402 14 C 2.980109 5.376521 6.881290 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073997 4.243041 12.870087 2.558148 17 C 5.433192 3.603212 4.520620 12.107340 2.540244 18 C 1.375602 6.059650 7.810442 6.845168 4.387779 19 C 6.825219 4.961065 4.703912 14.153532 3.846275 20 C 6.768043 4.570373 4.956953 13.451831 3.829383 21 C 6.077092 2.197288 1.320604 12.465387 3.520356 22 C 2.309027 6.450718 7.899286 7.753629 4.738973 23 C 7.344329 5.143725 5.022610 14.391893 4.310510 24 C 2.447715 6.828977 8.740618 5.378871 5.501708 25 C 6.504354 1.320374 1.351967 12.056224 4.057658 26 C 3.733667 7.964334 9.783076 4.820105 6.772573 27 C 2.818810 6.726094 8.820939 4.821161 5.583836 28 C 4.864075 8.859513 10.766893 3.501709 7.874920 29 C 4.200172 7.760670 9.897528 3.502326 6.874994 30 C 5.054679 8.772003 10.823384 2.586346 7.923607 31 C 6.447316 9.923528 12.000323 1.159432 9.242812 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009278 2.714333 4.196646 9.447865 2.149971 34 H 3.970110 3.295145 3.911263 11.019823 2.194021 35 H 2.724925 5.315169 7.083208 9.201416 2.808496 36 H 4.012180 5.451105 6.766315 10.954645 2.749904 37 H 3.220528 6.383692 7.831301 10.052198 3.485320 38 H 3.785396 2.023709 4.124757 9.701125 1.926957 39 H 5.190211 3.553063 4.895187 11.388038 2.706831 40 H 7.567108 5.763450 5.184499 15.004694 4.704684 41 H 7.498281 5.178854 5.597477 13.841097 4.699171 42 H 6.380127 3.221573 2.148081 13.023950 3.914671 43 H 3.348277 7.279877 8.623240 7.724594 5.746875 44 H 7.235150 2.096529 2.143890 12.302857 4.891476 45 H 4.094128 8.310525 9.963967 5.620195 7.047802 46 H 2.436318 6.033314 8.186705 5.638310 4.822917 47 H 5.827644 9.779002 11.618084 3.482617 8.843535 48 H 4.826863 7.952531 10.154528 3.483841 7.215664 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394545 5.859303 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855180 5.814930 20 C 4.710689 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431471 5.994567 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535116 6.990653 5.288244 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638941 8.275038 6.577952 4.716044 27 C 5.190248 5.836577 7.009405 5.292770 4.106865 28 C 7.333150 7.781367 9.375354 7.636067 5.959616 29 C 6.548327 7.106743 8.274718 6.556244 5.488581 30 C 7.509683 7.990266 9.379759 7.630767 6.286760 31 C 8.881304 9.318981 10.677031 8.928594 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756036 6.230383 5.513556 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777485 8.535789 6.905196 4.843903 46 H 4.534673 5.273735 6.173936 4.508224 3.698186 47 H 8.271242 8.664138 10.352613 8.618353 6.853759 48 H 7.007783 7.566730 8.529109 6.864915 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183938 6.830063 4.136327 4.805887 22 C 6.629359 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524541 4.140078 7.341901 5.119409 4.771196 26 C 9.088656 9.062317 2.503127 10.449566 10.429620 27 C 8.083602 7.493229 2.473752 9.371940 8.858378 28 C 10.279475 10.050054 3.768673 11.630494 11.427489 29 C 9.398918 8.655100 3.749947 10.668667 10.007279 30 C 10.423448 9.872591 4.258851 11.734931 11.240860 31 C 11.765856 11.086580 5.685746 13.061311 12.442738 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623417 5.440114 5.704458 34 H 2.948088 4.201562 4.643217 4.234827 5.203655 35 H 4.563080 3.784566 4.041443 5.579341 4.944274 36 H 3.389064 2.933425 5.317398 4.164090 3.785491 37 H 4.564714 4.566465 4.301988 5.517954 5.515590 38 H 3.951066 2.847704 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348691 4.695149 7.058882 4.013359 5.210060 43 H 7.541533 8.249666 2.209994 8.886759 9.511147 44 H 5.392497 4.653832 8.080504 5.858778 5.166828 45 H 9.207569 9.450937 2.733346 10.575035 10.795981 46 H 7.326661 6.542207 2.658614 8.566876 7.892356 47 H 11.205720 11.074150 4.641507 12.567282 12.451737 48 H 9.739379 8.740295 4.614599 10.950945 10.054606 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761887 8.799299 0.000000 24 C 7.886269 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205128 8.112665 0.000000 26 C 8.909297 3.020019 11.032710 1.398887 9.209008 27 C 8.119623 3.764360 9.686118 1.398585 8.008309 28 C 9.988963 4.399600 12.127849 2.417355 10.085510 29 C 9.289101 4.943649 10.911626 2.417915 8.997932 30 C 10.165448 5.203435 12.077603 2.792527 9.993159 31 C 11.419120 6.606939 13.342022 4.219440 11.104205 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239564 3.778676 6.088963 4.650597 3.879577 34 H 2.642877 4.400803 5.188585 5.927323 4.126345 35 H 6.314424 4.843177 5.707567 4.821364 6.492530 36 H 5.973643 5.788564 4.300933 6.341783 6.424285 37 H 6.864326 4.693497 5.911397 5.330643 7.509961 38 H 3.744680 5.588621 5.044688 5.591320 3.222822 39 H 4.670511 7.182328 3.363508 7.316374 4.219315 40 H 4.586927 8.499823 2.156208 9.956157 5.816187 41 H 5.637995 9.353353 2.136689 9.739549 5.280770 42 H 1.077129 6.817866 4.894073 8.228481 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438337 44 H 3.127194 8.502543 5.730904 8.723093 1.077017 45 H 9.006355 2.722203 11.278180 2.156294 9.524906 46 H 7.535355 4.024988 8.783389 2.139035 7.321088 47 H 10.824891 5.058448 13.115066 3.397051 10.979407 48 H 9.656324 5.881784 11.060914 3.397835 9.150943 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699338 4.992742 6.805583 6.223986 7.036284 34 H 6.921583 6.437973 8.156840 7.749723 8.526903 35 H 6.170793 4.572750 7.095830 5.753423 6.921185 36 H 7.649785 6.266592 8.689794 7.495019 8.626087 37 H 6.513931 5.464344 7.587815 6.704118 7.674503 38 H 6.889915 5.285939 7.752682 6.363137 7.526838 39 H 8.694263 6.918770 9.574093 7.988499 9.264278 40 H 11.120962 10.205861 12.350387 11.529928 12.542398 41 H 11.113011 9.383750 12.036152 10.452878 11.739906 42 H 9.186280 8.616941 10.345255 9.841815 10.648092 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822301 8.478677 10.597174 9.359985 10.388468 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353794 3.321063 0.000000 34 H 9.896297 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239086 4.683859 0.000000 36 H 9.894948 2.504063 4.717408 4.515152 1.770931 37 H 8.972058 2.479231 4.892862 4.822441 1.768374 38 H 8.698493 4.021748 2.540862 3.480893 3.450642 39 H 10.410068 4.273447 4.487585 4.651952 3.447232 40 H 13.895263 4.515573 6.118433 4.701898 6.463243 41 H 12.877276 5.761168 6.552452 6.205404 5.490122 42 H 11.948000 4.685825 3.632258 2.541239 6.706204 43 H 6.616600 5.156178 4.594617 5.160998 5.901274 44 H 11.411813 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835721 5.863932 6.895702 6.655768 46 H 4.585742 5.542423 4.546477 5.975072 3.686246 47 H 2.666959 8.938337 7.671298 8.973339 8.122374 48 H 2.667270 8.012597 6.738394 8.308583 5.950996 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052687 4.603197 2.386699 0.000000 40 H 4.987678 6.187948 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711740 2.494348 4.285583 42 H 6.208418 6.989264 4.556681 5.338023 4.228547 43 H 6.830614 5.666811 6.563647 8.233912 9.337640 44 H 7.101283 8.264536 3.740179 4.576374 6.584159 45 H 7.984615 6.762883 7.384478 9.194497 11.159272 46 H 5.409896 4.812777 4.422543 5.913468 9.450816 47 H 9.684519 8.516950 8.763527 10.624102 13.250552 48 H 7.715682 7.083180 6.482961 7.969874 11.868063 41 42 43 44 45 41 H 0.000000 42 H 6.128274 0.000000 43 H 10.392202 7.464401 0.000000 44 H 5.476647 4.155445 9.289777 0.000000 45 H 11.552514 9.163647 2.249085 10.215554 0.000000 46 H 8.370974 8.092498 4.774352 7.764012 4.281442 47 H 13.082160 11.136254 4.693237 11.498778 2.449257 48 H 10.394269 10.294785 6.323543 9.404040 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254810876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856601954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000652 -0.000003327 -0.000002059 2 9 0.000000395 -0.000003543 -0.000000913 3 9 0.000000162 -0.000000197 -0.000000689 4 8 -0.000000237 0.000001424 0.000000629 5 7 -0.000000484 -0.000001872 0.000002927 6 7 0.000000361 0.000000186 -0.000001388 7 7 -0.000001007 -0.000000237 0.000004086 8 7 -0.000001103 -0.000002266 0.000005026 9 7 -0.000000394 0.000005211 0.000000586 10 6 0.000000001 -0.000000324 -0.000000014 11 6 0.000000505 -0.000000669 -0.000001907 12 6 -0.000000239 -0.000001873 0.000001348 13 6 0.000000053 -0.000000303 -0.000000205 14 6 0.000000701 0.000001022 -0.000003192 15 6 0.000000448 -0.000001071 -0.000001765 16 6 0.000000276 -0.000001884 -0.000000643 17 6 -0.000000097 0.000001344 0.000000080 18 6 0.000000392 -0.000000590 -0.000001304 19 6 0.000000285 -0.000001910 -0.000000800 20 6 -0.000000033 0.000001412 -0.000000080 21 6 -0.000000731 -0.000003055 0.000003694 22 6 0.000000535 -0.000002483 -0.000001718 23 6 0.000000143 -0.000000221 -0.000000541 24 6 0.000000147 0.000000608 -0.000000921 25 6 -0.000001234 -0.000000637 0.000005317 26 6 0.000000213 -0.000000057 -0.000000996 27 6 -0.000000020 0.000002507 -0.000000452 28 6 0.000000079 0.000001100 -0.000000545 29 6 -0.000000210 0.000003698 -0.000000111 30 6 -0.000000121 0.000002989 -0.000000105 31 6 -0.000000254 0.000004235 0.000000242 32 1 0.000000684 -0.000001900 -0.000002483 33 1 -0.000000319 -0.000001673 0.000001679 34 1 -0.000000018 -0.000003295 0.000000784 35 1 0.000000524 0.000002263 -0.000002673 36 1 0.000000717 0.000001328 -0.000003314 37 1 0.000001048 0.000000731 -0.000004560 38 1 -0.000000523 0.000001445 0.000001926 39 1 -0.000000229 0.000002602 0.000000415 40 1 0.000000435 -0.000003179 -0.000001146 41 1 -0.000000173 0.000002693 0.000000126 42 1 -0.000000527 -0.000004431 0.000003144 43 1 0.000000566 -0.000003423 -0.000001672 44 1 -0.000001521 0.000000356 0.000006340 45 1 0.000000393 -0.000001511 -0.000001307 46 1 -0.000000038 0.000003035 -0.000000462 47 1 0.000000115 0.000000581 -0.000000616 48 1 -0.000000317 0.000005161 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 RMS 0.000001891 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 0.000000020 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= 1.59D-11 DEPred=-1.85D-11 R=-8.60D-01 Trust test=-8.60D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00123 0.00244 0.00316 0.00366 0.00636 Eigenvalues --- 0.00783 0.00983 0.01397 0.01495 0.01595 Eigenvalues --- 0.01705 0.01879 0.01961 0.02119 0.02125 Eigenvalues --- 0.02180 0.02187 0.02197 0.02228 0.02236 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02294 Eigenvalues --- 0.02300 0.02316 0.02322 0.02334 0.02477 Eigenvalues --- 0.02529 0.02561 0.03211 0.03437 0.04031 Eigenvalues --- 0.04946 0.05206 0.05343 0.05529 0.05671 Eigenvalues --- 0.05753 0.05877 0.05996 0.06350 0.06483 Eigenvalues --- 0.07739 0.08096 0.08625 0.09280 0.12424 Eigenvalues --- 0.14855 0.15384 0.15577 0.15925 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16014 Eigenvalues --- 0.16031 0.16061 0.16108 0.16820 0.17152 Eigenvalues --- 0.17984 0.19593 0.20532 0.22038 0.22112 Eigenvalues --- 0.22634 0.23029 0.23276 0.23899 0.24070 Eigenvalues --- 0.24268 0.24624 0.24747 0.25010 0.25066 Eigenvalues --- 0.25138 0.25897 0.26315 0.27321 0.27849 Eigenvalues --- 0.28917 0.29476 0.29970 0.30604 0.31745 Eigenvalues --- 0.33251 0.33732 0.33975 0.34801 0.34977 Eigenvalues --- 0.35027 0.35066 0.35339 0.35432 0.35815 Eigenvalues --- 0.35934 0.35943 0.35988 0.36047 0.36091 Eigenvalues --- 0.36173 0.36375 0.36504 0.36552 0.36671 Eigenvalues --- 0.37420 0.41586 0.42328 0.42995 0.43301 Eigenvalues --- 0.43608 0.44765 0.46111 0.46241 0.47066 Eigenvalues --- 0.47228 0.47483 0.48145 0.48373 0.48608 Eigenvalues --- 0.48678 0.50003 0.50463 0.50965 0.52596 Eigenvalues --- 0.53595 0.53793 0.56234 0.57510 0.61564 Eigenvalues --- 0.64695 0.65514 1.28347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.67770200D-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: 0.69225 0.30775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 -0.00000 2.49515 R13 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 -0.00000 0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 0.00000 2.64119 R50 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 -0.00000 0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 0.00000 -0.00000 1.89713 A11 1.92970 0.00000 -0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 0.00000 1.93115 A15 1.93839 -0.00000 -0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 -0.00000 1.94778 A17 1.85406 0.00000 -0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 0.00000 1.88110 A24 1.89022 0.00000 -0.00000 0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 -0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 -0.00000 0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 -0.00000 0.00000 2.11071 A29 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 -0.00000 0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 -0.00000 0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 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1.92634 A55 2.14117 0.00000 -0.00000 0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 -0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 -0.00000 0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 -0.00000 0.00000 2.06741 A61 2.08348 0.00000 -0.00000 0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 -0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 0.00000 2.12306 A68 2.15595 -0.00000 -0.00000 0.00000 -0.00000 2.15595 A69 2.10849 0.00000 -0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A72 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.961368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570512 2.601826 2 9 0 -3.556456 -0.945748 1.733661 3 9 0 -6.924676 -0.955655 -1.506383 4 8 0 -0.782365 0.315538 -1.214386 5 7 0 -2.183184 1.986170 0.810090 6 7 0 1.563175 -1.044158 0.236818 7 7 0 -1.974614 2.727567 -0.298796 8 7 0 -3.796967 3.457340 0.804327 9 7 0 8.658694 0.774892 -1.744830 10 6 0 -1.502784 -0.184665 -0.115630 11 6 0 -0.864157 -1.546705 0.272605 12 6 0 -1.375815 0.813212 1.054989 13 6 0 -2.968340 -0.395541 -0.486548 14 6 0 -0.773675 -2.474256 -0.935788 15 6 0 0.491472 -1.365347 0.888595 16 6 0 -3.929329 -0.768452 0.445790 17 6 0 -3.407584 -0.220045 -1.795905 18 6 0 2.655855 -0.935376 1.065369 19 6 0 -5.260858 -0.963150 0.138696 20 6 0 -4.734911 -0.405266 -2.157411 21 6 0 -3.278558 2.424600 1.443620 22 6 0 2.396177 -1.184067 2.385803 23 6 0 -5.638403 -0.773935 -1.178602 24 6 0 3.952383 -0.572936 0.483678 25 6 0 -2.967401 3.596912 -0.254047 26 6 0 5.120589 -0.540788 1.252538 27 6 0 4.028778 -0.250249 -0.875025 28 6 0 6.331271 -0.193794 0.685544 29 6 0 5.234901 0.097422 -1.453350 30 6 0 6.394913 0.127972 -0.674327 31 6 0 7.643801 0.485057 -1.264966 32 1 0 -1.519387 -1.987157 1.024917 33 1 0 -0.332466 1.112526 1.137377 34 1 0 -1.699286 0.378655 1.995717 35 1 0 -0.097711 -2.051139 -1.674377 36 1 0 -1.754213 -2.608784 -1.389366 37 1 0 -0.395094 -3.448626 -0.632388 38 1 0 -1.020617 1.253153 -1.304477 39 1 0 -2.679142 0.062809 -2.540887 40 1 0 -5.972220 -1.247814 0.898231 41 1 0 -5.068744 -0.268251 -3.174902 42 1 0 -3.646971 1.972253 2.349082 43 1 0 3.070682 -1.162176 3.224200 44 1 0 -3.088501 4.355630 -1.008796 45 1 0 5.089027 -0.794137 2.302666 46 1 0 3.126095 -0.275623 -1.466789 47 1 0 7.228949 -0.172699 1.286098 48 1 0 5.285596 0.346156 -2.503476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522105 4.239976 6.279265 0.000000 5 N 4.942345 3.366750 6.041699 2.975198 0.000000 6 N 2.557715 5.334870 8.665459 3.075113 4.852497 7 N 5.854584 4.486240 6.287090 2.842120 1.350110 8 N 7.009113 4.506517 5.881877 4.799369 2.183729 9 N 9.329629 12.816801 15.680978 9.467100 11.204514 10 C 3.788362 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545004 2.882660 6.362340 2.397900 1.444871 13 C 4.969669 2.361766 4.123880 2.411195 2.823170 14 C 3.953959 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978350 4.288661 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196506 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248162 9.919722 4.310850 5.658347 19 C 6.518453 2.334353 2.339794 4.850027 4.315244 20 C 7.350031 4.101380 2.349859 4.126920 4.586538 21 C 5.786248 3.394200 5.781247 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031233 5.788249 23 C 7.460362 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621293 11.064232 5.107901 6.655881 25 C 6.973544 4.993368 6.160701 4.057591 2.083716 26 C 4.694502 8.699803 12.364148 6.454756 7.741213 27 C 4.962211 8.051381 10.994288 4.856169 6.813931 28 C 6.065377 9.971516 13.457529 7.380581 8.789977 29 C 6.276753 9.409208 12.205207 6.025958 7.982387 30 C 6.749415 10.294709 13.389474 7.200012 8.901693 31 C 8.172471 11.682668 14.641532 8.428023 10.155236 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240581 3.871195 7.397572 2.523566 2.072565 34 H 3.183496 2.296039 6.430380 3.339085 2.055231 35 H 4.384613 4.979913 6.916339 2.506293 5.178961 36 H 4.821518 3.970777 5.429568 3.086545 5.112262 37 H 3.909506 4.675125 7.043735 3.828528 5.900425 38 H 5.132737 4.527243 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895425 40 H 6.936103 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749471 5.411935 42 H 5.647369 2.983566 5.846418 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060582 6.583549 44 H 7.927249 5.987041 6.570661 4.656488 3.121263 45 H 4.424297 8.665514 12.604126 6.933562 7.927354 46 H 4.889410 7.439653 10.073828 3.960965 6.203896 47 H 6.763423 10.822332 14.447701 8.406661 9.668275 48 H 7.096960 9.889602 12.319888 6.203455 8.333789 6 7 8 9 10 6 N 0.000000 7 N 5.198917 0.000000 8 N 7.022583 2.251759 0.000000 9 N 7.588298 10.907392 12.993738 0.000000 10 C 3.203600 2.955887 4.401568 10.335893 0.000000 11 C 2.479067 4.452978 5.824480 10.007225 1.553615 12 C 3.571678 2.419928 3.593915 10.417861 1.543447 13 C 4.634499 3.282764 4.147008 11.753345 1.526402 14 C 2.980109 5.376521 6.881289 10.009051 2.538993 15 C 1.294806 4.923762 6.454156 8.844154 2.525774 16 C 5.503388 4.073999 4.243040 12.870084 2.558148 17 C 5.433191 3.603214 4.520618 12.107336 2.540244 18 C 1.375602 6.059648 7.810442 6.845167 4.387779 19 C 6.825218 4.961067 4.703910 14.153529 3.846275 20 C 6.768042 4.570375 4.956950 13.451827 3.829383 21 C 6.077091 2.197288 1.320604 12.465382 3.520355 22 C 2.309027 6.450719 7.899289 7.753629 4.738974 23 C 7.344328 5.143726 5.022608 14.391889 4.310510 24 C 2.447715 6.828974 8.740616 5.378871 5.501707 25 C 6.504352 1.320374 1.351967 12.056215 4.057658 26 C 3.733666 7.964339 9.783084 4.820105 6.772575 27 C 2.818810 6.726080 8.820925 4.821161 5.583831 28 C 4.864074 8.859515 10.766898 3.501709 7.874921 29 C 4.200172 7.760655 9.897514 3.502326 6.874989 30 C 5.054679 8.771996 10.823379 2.586346 7.923605 31 C 6.447315 9.923520 12.000317 1.159432 9.242809 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009277 2.714333 4.196647 9.447861 2.149971 34 H 3.970110 3.295145 3.911263 11.019821 2.194021 35 H 2.724925 5.315169 7.083206 9.201416 2.808496 36 H 4.012180 5.451106 6.766313 10.954646 2.749904 37 H 3.220528 6.383692 7.831300 10.052200 3.485320 38 H 3.785394 2.023709 4.124756 9.701119 1.926958 39 H 5.190209 3.553064 4.895184 11.388034 2.706831 40 H 7.567107 5.763452 5.184498 15.004691 4.704684 41 H 7.498281 5.178856 5.597474 13.841092 4.699171 42 H 6.380127 3.221573 2.148081 13.023947 3.914669 43 H 3.348277 7.279878 8.623243 7.724595 5.746876 44 H 7.235147 2.096529 2.143890 12.302847 4.891475 45 H 4.094127 8.310537 9.963983 5.620195 7.047807 46 H 2.436318 6.033290 8.186683 5.638310 4.822907 47 H 5.827644 9.779009 11.618094 3.482617 8.843537 48 H 4.826863 7.952509 10.154506 3.483841 7.215656 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394545 5.859303 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855180 5.814930 20 C 4.710689 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470807 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784126 5.159034 6.496033 24 C 4.918520 5.535115 6.990652 5.288244 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147302 6.638946 8.275040 6.577949 4.716044 27 C 5.190248 5.836568 7.009400 5.292774 4.106864 28 C 7.333149 7.781370 9.375354 7.636064 5.959616 29 C 6.548327 7.106735 8.274713 6.556247 5.488581 30 C 7.509683 7.990263 9.379757 7.630767 6.286760 31 C 8.881303 9.318978 10.677028 8.928594 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756033 6.230381 5.513557 43 H 4.933836 5.327192 7.129318 5.814305 3.485492 44 H 6.436400 4.443111 4.781298 7.211872 7.010413 45 H 6.334660 6.777496 8.535793 6.905191 4.843902 46 H 4.534673 5.273720 6.173928 4.508232 3.698185 47 H 8.271241 8.664144 10.352615 8.618348 6.853759 48 H 7.007783 7.566718 8.529102 6.864921 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742690 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183935 6.830064 4.136325 4.805884 22 C 6.629360 7.218010 1.368512 7.983012 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884228 7.712985 1.466531 9.227951 9.081439 25 C 4.524542 4.140078 7.341900 5.119409 4.771196 26 C 9.088657 9.062318 2.503127 10.449568 10.429620 27 C 8.083598 7.493224 2.473752 9.371936 8.858373 28 C 10.279476 10.050053 3.768673 11.630494 11.427488 29 C 9.398914 8.655095 3.749946 10.668663 10.007274 30 C 10.423446 9.872588 4.258851 11.734929 11.240857 31 C 11.765854 11.086576 5.685745 13.061309 12.442734 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623417 5.440114 5.704458 34 H 2.948088 4.201562 4.643218 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389063 2.933425 5.317398 4.164090 3.785491 37 H 4.564714 4.566465 4.301988 5.517954 5.515590 38 H 3.951067 2.847705 4.891040 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695146 7.058884 4.013356 5.210056 43 H 7.541535 8.249667 2.209993 8.886760 9.511147 44 H 5.392498 4.653832 8.080503 5.858779 5.166828 45 H 9.207573 9.450940 2.733346 10.575039 10.795983 46 H 7.326654 6.542199 2.658614 8.566870 7.892349 47 H 11.205723 11.074151 4.641507 12.567284 12.451738 48 H 9.739373 8.740287 4.614599 10.950938 10.054599 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761884 8.799300 0.000000 24 C 7.886268 2.532456 9.735849 0.000000 25 C 2.086434 7.654707 5.205128 8.112662 0.000000 26 C 8.909305 3.020019 11.032711 1.398886 9.209014 27 C 8.119612 3.764360 9.686114 1.398585 8.008294 28 C 9.988968 4.399601 12.127848 2.417355 10.085513 29 C 9.289089 4.943649 10.911622 2.417915 8.997916 30 C 10.165444 5.203435 12.077601 2.792527 9.993153 31 C 11.419115 6.606939 13.342019 4.219440 11.104197 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778677 6.088963 4.650595 3.879577 34 H 2.642878 4.400805 5.188585 5.927323 4.126346 35 H 6.314423 4.843176 5.707566 4.821364 6.492529 36 H 5.973641 5.788563 4.300933 6.341783 6.424284 37 H 6.864325 4.693496 5.911397 5.330643 7.509960 38 H 3.744679 5.588622 5.044688 5.591318 3.222820 39 H 4.670508 7.182329 3.363508 7.316372 4.219314 40 H 4.586925 8.499824 2.156208 9.956157 5.816188 41 H 5.637992 9.353353 2.136689 9.739547 5.280769 42 H 1.077129 6.817870 4.894068 8.228481 3.142867 43 H 7.506549 1.076265 9.766451 2.938547 8.438339 44 H 3.127194 8.502543 5.730905 8.723090 1.077017 45 H 9.006371 2.722205 11.278182 2.156294 9.524921 46 H 7.535335 4.024987 8.783382 2.139035 7.321063 47 H 10.824901 5.058448 13.115067 3.397051 10.979416 48 H 9.656306 5.881784 11.060907 3.397835 9.150918 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060034 7.490506 8.366442 33 H 5.699344 4.992732 6.805587 6.223976 7.036281 34 H 6.921589 6.437966 8.156844 7.749716 8.526901 35 H 6.170790 4.572754 7.095827 5.753426 6.921185 36 H 7.649782 6.266596 8.689792 7.495022 8.626087 37 H 6.513926 5.464352 7.587811 6.704124 7.674505 38 H 6.889917 5.285928 7.752683 6.363127 7.526833 39 H 8.694263 6.918764 9.574093 7.988492 9.264274 40 H 11.120963 10.205858 12.350388 11.529924 12.542397 41 H 11.113011 9.383745 12.036151 10.452873 11.739903 42 H 9.186288 8.616931 10.345262 9.841805 10.648090 43 H 2.911304 4.307343 4.244288 5.305648 5.283324 44 H 9.822306 8.478660 10.597177 9.359967 10.388460 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353790 3.321063 0.000000 34 H 9.896295 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239086 4.683859 0.000000 36 H 9.894948 2.504063 4.717409 4.515152 1.770931 37 H 8.972060 2.479232 4.892862 4.822441 1.768374 38 H 8.698487 4.021748 2.540862 3.480893 3.450642 39 H 10.410064 4.273447 4.487585 4.651952 3.447231 40 H 13.895261 4.515573 6.118433 4.701898 6.463242 41 H 12.877272 5.761168 6.552452 6.205404 5.490122 42 H 11.947997 4.685824 3.632259 2.541239 6.706203 43 H 6.616600 5.156178 4.594618 5.161001 5.901274 44 H 11.411804 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835720 5.863945 6.895713 6.655763 46 H 4.585742 5.542423 4.546459 5.975060 3.686255 47 H 2.666959 8.938336 7.671305 8.973346 8.122370 48 H 2.667270 8.012597 6.738380 8.308573 5.951002 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052688 4.603197 2.386700 0.000000 40 H 4.987677 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198561 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338020 4.228544 43 H 6.830614 5.666810 6.563647 8.233912 9.337641 44 H 7.101283 8.264535 3.740178 4.576373 6.584161 45 H 7.984609 6.762873 7.384485 9.194499 11.159276 46 H 5.409903 4.812791 4.422525 5.913460 9.450810 47 H 9.684515 8.516943 8.763531 10.624103 13.250554 48 H 7.715687 7.083191 6.482945 7.969865 11.868057 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392203 7.464405 0.000000 44 H 5.476647 4.155445 9.289778 0.000000 45 H 11.552516 9.163664 2.249087 10.215569 0.000000 46 H 8.370968 8.092481 4.774351 7.763985 4.281442 47 H 13.082160 11.136265 4.693238 11.498786 2.449257 48 H 10.394262 10.294769 6.323542 9.404013 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898400 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256137419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857928472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3313 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003315 -0.000002095 2 9 0.000000395 -0.000003549 -0.000000886 3 9 0.000000150 -0.000000202 -0.000000682 4 8 -0.000000242 0.000001429 0.000000634 5 7 -0.000000307 -0.000001828 0.000002689 6 7 0.000000399 0.000000190 -0.000001414 7 7 -0.000001150 -0.000000278 0.000004195 8 7 -0.000001167 -0.000002085 0.000004890 9 7 -0.000000286 0.000005237 0.000000539 10 6 0.000000018 -0.000000314 -0.000000015 11 6 0.000000516 -0.000000637 -0.000001906 12 6 -0.000000276 -0.000001816 0.000001368 13 6 0.000000056 -0.000000302 -0.000000278 14 6 0.000000700 0.000001007 -0.000003198 15 6 0.000000331 -0.000001110 -0.000001720 16 6 0.000000331 -0.000001886 -0.000000617 17 6 -0.000000113 0.000001341 0.000000089 18 6 0.000000492 -0.000000566 -0.000001217 19 6 0.000000236 -0.000001925 -0.000000793 20 6 -0.000000002 0.000001418 -0.000000063 21 6 -0.000000697 -0.000003137 0.000003779 22 6 0.000000547 -0.000002480 -0.000001787 23 6 0.000000157 -0.000000202 -0.000000612 24 6 0.000000124 0.000000605 -0.000000895 25 6 -0.000001138 -0.000000722 0.000005366 26 6 0.000000212 -0.000000022 -0.000001038 27 6 -0.000000010 0.000002476 -0.000000426 28 6 0.000000078 0.000001157 -0.000000638 29 6 -0.000000114 0.000003673 -0.000000088 30 6 0.000000014 0.000003019 -0.000000113 31 6 -0.000000574 0.000004138 0.000000385 32 1 0.000000686 -0.000001900 -0.000002483 33 1 -0.000000337 -0.000001679 0.000001687 34 1 -0.000000014 -0.000003312 0.000000792 35 1 0.000000528 0.000002267 -0.000002679 36 1 0.000000718 0.000001330 -0.000003315 37 1 0.000001049 0.000000730 -0.000004560 38 1 -0.000000519 0.000001430 0.000001933 39 1 -0.000000253 0.000002598 0.000000433 40 1 0.000000422 -0.000003188 -0.000001135 41 1 -0.000000170 0.000002694 0.000000143 42 1 -0.000000572 -0.000004471 0.000003232 43 1 0.000000557 -0.000003423 -0.000001685 44 1 -0.000001529 0.000000350 0.000006355 45 1 0.000000384 -0.000001478 -0.000001298 46 1 -0.000000041 0.000003005 -0.000000484 47 1 0.000000074 0.000000610 -0.000000618 48 1 -0.000000324 0.000005122 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000049 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= 9.55D-12 DEPred=-2.96D-12 R=-3.22D+00 Trust test=-3.22D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00157 0.00224 0.00316 0.00354 0.00628 Eigenvalues --- 0.00786 0.00983 0.01405 0.01498 0.01595 Eigenvalues --- 0.01710 0.01879 0.01961 0.02118 0.02125 Eigenvalues --- 0.02180 0.02186 0.02198 0.02228 0.02237 Eigenvalues --- 0.02239 0.02250 0.02257 0.02285 0.02294 Eigenvalues --- 0.02302 0.02316 0.02322 0.02334 0.02478 Eigenvalues --- 0.02530 0.02560 0.03213 0.03446 0.04057 Eigenvalues --- 0.04946 0.05190 0.05363 0.05528 0.05672 Eigenvalues --- 0.05752 0.05864 0.05999 0.06325 0.06556 Eigenvalues --- 0.07747 0.08130 0.08630 0.09293 0.12402 Eigenvalues --- 0.14897 0.15374 0.15571 0.15898 0.15987 Eigenvalues --- 0.15999 0.16002 0.16003 0.16010 0.16013 Eigenvalues --- 0.16031 0.16060 0.16109 0.16760 0.17171 Eigenvalues --- 0.17974 0.19721 0.20539 0.22035 0.22103 Eigenvalues --- 0.22601 0.23069 0.23275 0.23888 0.24085 Eigenvalues --- 0.24232 0.24596 0.24749 0.25018 0.25062 Eigenvalues --- 0.25134 0.25897 0.26347 0.27327 0.27921 Eigenvalues --- 0.28962 0.29435 0.29947 0.30610 0.31842 Eigenvalues --- 0.33257 0.33737 0.33972 0.34794 0.34977 Eigenvalues --- 0.35030 0.35065 0.35322 0.35440 0.35798 Eigenvalues --- 0.35933 0.35946 0.35984 0.36047 0.36092 Eigenvalues --- 0.36175 0.36380 0.36509 0.36550 0.36675 Eigenvalues --- 0.37229 0.41612 0.42318 0.43000 0.43231 Eigenvalues --- 0.43625 0.44772 0.46139 0.46177 0.47140 Eigenvalues --- 0.47240 0.47502 0.48144 0.48361 0.48600 Eigenvalues --- 0.48657 0.49905 0.50556 0.50830 0.52706 Eigenvalues --- 0.53594 0.53785 0.56241 0.57477 0.61695 Eigenvalues --- 0.64790 0.65520 1.28360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.59108504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57113946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 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0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 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0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.772758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570485 2.601818 2 9 0 -3.556456 -0.945789 1.733649 3 9 0 -6.924672 -0.955656 -1.506401 4 8 0 -0.782369 0.315570 -1.214370 5 7 0 -2.183203 1.986165 0.810121 6 7 0 1.563181 -1.044155 0.236807 7 7 0 -1.974629 2.727580 -0.298751 8 7 0 -3.797002 3.457319 0.804361 9 7 0 8.658722 0.774823 -1.744839 10 6 0 -1.502788 -0.184654 -0.115623 11 6 0 -0.864153 -1.546695 0.272592 12 6 0 -1.375829 0.813208 1.055009 13 6 0 -2.968341 -0.395533 -0.486549 14 6 0 -0.773666 -2.474230 -0.935813 15 6 0 0.491476 -1.365337 0.888584 16 6 0 -3.929329 -0.768471 0.445780 17 6 0 -3.407585 -0.220012 -1.795903 18 6 0 2.655859 -0.935364 1.065361 19 6 0 -5.260856 -0.963172 0.138681 20 6 0 -4.734910 -0.405236 -2.157413 21 6 0 -3.278590 2.424574 1.443645 22 6 0 2.396176 -1.184041 2.385796 23 6 0 -5.638401 -0.773933 -1.178614 24 6 0 3.952390 -0.572936 0.483670 25 6 0 -2.967425 3.596913 -0.254001 26 6 0 5.120578 -0.540692 1.252554 27 6 0 4.028810 -0.250358 -0.875058 28 6 0 6.331264 -0.193715 0.685560 29 6 0 5.234937 0.097294 -1.453384 30 6 0 6.394931 0.127938 -0.674337 31 6 0 7.643823 0.485006 -1.264976 32 1 0 -1.519379 -1.987161 1.024900 33 1 0 -0.332483 1.112528 1.137404 34 1 0 -1.699300 0.378638 1.995731 35 1 0 -0.097708 -2.051097 -1.674399 36 1 0 -1.754205 -2.608760 -1.389390 37 1 0 -0.395075 -3.448600 -0.632428 38 1 0 -1.020620 1.253187 -1.304444 39 1 0 -2.679145 0.062863 -2.540878 40 1 0 -5.972217 -1.247858 0.898209 41 1 0 -5.068744 -0.268202 -3.174902 42 1 0 -3.647009 1.972211 2.349097 43 1 0 3.070679 -1.162148 3.224195 44 1 0 -3.088524 4.355642 -1.008740 45 1 0 5.088998 -0.793946 2.302704 46 1 0 3.126142 -0.275804 -1.466842 47 1 0 7.228927 -0.172544 1.286134 48 1 0 5.285651 0.345941 -2.503530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431142 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522088 4.239976 6.279265 0.000000 5 N 4.942317 3.366761 6.041697 2.975195 0.000000 6 N 2.557714 5.334876 8.665463 3.075122 4.852517 7 N 5.854553 4.486253 6.287095 2.842117 1.350110 8 N 7.009089 4.506528 5.881861 4.799361 2.183729 9 N 9.329630 12.816823 15.680993 9.467128 11.204576 10 C 3.788347 2.866476 5.650267 1.405870 2.456099 11 C 2.830360 3.121582 6.343818 2.384487 3.809190 12 C 3.544978 2.882665 6.362339 2.397899 1.444871 13 C 4.969660 2.361766 4.123880 2.411196 2.823168 14 C 3.953971 4.148021 6.361329 2.803685 4.993015 15 C 1.743805 4.156430 7.804040 2.978346 4.288663 16 C 5.208514 1.352436 3.580241 3.719489 3.281724 17 C 6.196500 3.606473 3.604841 2.741676 3.627353 18 C 2.533882 6.248166 9.919724 4.310849 5.658356 19 C 6.518448 2.334353 2.339794 4.850028 4.315248 20 C 7.350026 4.101380 2.349858 4.126920 4.586531 21 C 5.786226 3.394210 5.781231 4.212370 1.339189 22 C 1.710787 5.992987 10.103443 5.031221 5.788236 23 C 7.460358 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064237 5.107909 6.655906 25 C 6.973514 4.993381 6.160697 4.057584 2.083715 26 C 4.694501 8.699797 12.364144 6.454741 7.741187 27 C 4.962214 8.051412 10.994307 4.856218 6.814027 28 C 6.065376 9.971516 13.457529 7.380575 8.789969 29 C 6.276756 9.409240 12.205228 6.026006 7.982487 30 C 6.749417 10.294726 13.389485 7.200033 8.901742 31 C 8.172472 11.682687 14.641545 8.428048 10.155292 32 H 2.789563 2.395092 6.057118 3.295463 4.034118 33 H 3.240550 3.871199 7.397570 2.523565 2.072564 34 H 3.183474 2.296045 6.430379 3.339085 2.055231 35 H 4.384624 4.979903 6.916331 2.506292 5.178958 36 H 4.821526 3.970762 5.429565 3.086552 5.112262 37 H 3.909526 4.675116 7.043737 3.828528 5.900425 38 H 5.132710 4.527248 6.306948 0.971598 2.521952 39 H 6.389897 4.478686 4.486872 2.328356 3.895413 40 H 6.936098 2.573928 2.602826 5.817371 4.982297 41 H 8.297623 5.180735 2.588621 4.749472 5.411924 42 H 5.647353 2.983572 5.846396 4.863015 2.123998 43 H 2.443170 6.796135 11.060208 6.060568 6.583533 44 H 7.927218 5.987055 6.570661 4.656481 3.121263 45 H 4.424295 8.665492 12.604114 6.933527 7.927278 46 H 4.889415 7.439700 10.073858 3.961051 6.204048 47 H 6.763421 10.822323 14.447694 8.406643 9.668237 48 H 7.096963 9.889646 12.319918 6.203525 8.333931 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022602 2.251759 0.000000 9 N 7.588300 10.907455 12.993816 0.000000 10 C 3.203610 2.955888 4.401563 10.335919 0.000000 11 C 2.479068 4.452978 5.824477 10.007228 1.553616 12 C 3.571699 2.419927 3.593915 10.417909 1.543447 13 C 4.634506 3.282768 4.146998 11.753366 1.526401 14 C 2.980101 5.376521 6.881281 10.009036 2.538993 15 C 1.294806 4.923759 6.454157 8.844156 2.525774 16 C 5.503394 4.074009 4.243040 12.870105 2.558147 17 C 5.433198 3.603210 4.520595 12.107356 2.540244 18 C 1.375602 6.059651 7.810454 6.845168 4.387782 19 C 6.825223 4.961077 4.703907 14.153548 3.846275 20 C 6.768047 4.570373 4.956925 13.451845 3.829383 21 C 6.077112 2.197288 1.320604 12.465454 3.520350 22 C 2.309026 6.450698 7.899279 7.753630 4.738966 23 C 7.344333 5.143731 5.022592 14.391907 4.310509 24 C 2.447715 6.828993 8.740645 5.378872 5.501717 25 C 6.504368 1.320374 1.351967 12.056288 4.057655 26 C 3.733670 7.964302 9.783056 4.820105 6.772566 27 C 2.818808 6.726181 8.821034 4.821162 5.583873 28 C 4.864077 8.859497 10.766891 3.501708 7.874920 29 C 4.200172 7.760761 9.897631 3.502327 6.875030 30 C 5.054680 8.772042 10.823438 2.586346 7.923626 31 C 6.447317 9.923575 12.000387 1.159432 9.242833 32 H 3.318512 4.918138 5.905807 10.903840 2.133096 33 H 3.009302 2.714328 4.196648 9.447916 2.149971 34 H 3.970131 3.295145 3.911264 11.019866 2.194022 35 H 2.724921 5.315165 7.083196 9.201405 2.808494 36 H 4.012175 5.451110 6.766304 10.954634 2.749905 37 H 3.220511 6.383692 7.831295 10.052164 3.485320 38 H 3.785402 2.023705 4.124748 9.701157 1.926959 39 H 5.190217 3.553053 4.895156 11.388054 2.706832 40 H 7.567111 5.763465 5.184501 15.004709 4.704683 41 H 7.498286 5.178851 5.597443 13.841109 4.699171 42 H 6.380150 3.221574 2.148081 13.024019 3.914665 43 H 3.348277 7.279853 8.623230 7.724596 5.746867 44 H 7.235161 2.096529 2.143890 12.302922 4.891473 45 H 4.094133 8.310447 9.963898 5.620193 7.047779 46 H 2.436315 6.033457 8.186848 5.638310 4.822976 47 H 5.827647 9.778958 11.618051 3.482616 8.843524 48 H 4.826862 7.952667 10.154673 3.483842 7.215714 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167165 3.064838 1.389899 3.844038 4.482839 17 C 3.536638 3.650106 1.392175 3.571944 4.870412 18 C 3.659602 4.394555 5.859306 4.258455 2.213748 19 C 4.437277 4.369052 2.443103 4.855173 5.814930 20 C 4.710692 4.804965 2.431593 4.632980 6.124950 21 C 4.792896 2.523498 3.431458 5.994560 5.374469 22 C 3.902165 4.470796 6.135972 4.769232 2.429484 23 C 5.049417 5.067308 2.784126 5.159032 6.496034 24 C 4.918521 5.535137 6.990660 5.288238 3.573483 25 C 5.581914 3.463481 3.999213 6.491242 6.155763 26 C 6.147306 6.638928 8.275032 6.577965 4.716046 27 C 5.190248 5.836647 7.009432 5.292737 4.106865 28 C 7.333152 7.781367 9.375352 7.636074 5.959618 29 C 6.548327 7.106813 8.274746 6.556213 5.488581 30 C 7.509685 7.990303 9.379774 7.630755 6.286762 31 C 8.881305 9.319022 10.677047 8.928580 7.695301 32 H 1.090549 2.804207 2.630066 2.153536 2.109214 33 H 2.846408 1.088555 3.443722 4.166257 2.623096 34 H 2.715434 1.085561 2.893358 4.193996 3.011100 35 H 2.152355 4.157824 3.520286 1.086954 2.717772 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687465 3.995522 1.088472 2.727533 38 H 3.217277 2.426268 2.679711 3.753733 3.735302 39 H 3.714901 3.897698 2.124624 3.555829 4.884035 40 H 5.154902 5.039777 3.415740 5.647349 6.464768 41 H 5.585548 5.718323 3.413964 5.322384 6.973641 42 H 4.943568 2.859408 3.756021 6.230375 5.513564 43 H 4.933836 5.327178 7.129311 5.814311 3.485491 44 H 6.436398 4.443110 4.781296 7.211868 7.010409 45 H 6.334666 6.777439 8.535771 6.905228 4.843906 46 H 4.534672 5.273843 6.173980 4.508167 3.698185 47 H 8.271245 8.664119 10.352604 8.618370 6.853761 48 H 7.007782 7.566825 8.529149 6.864868 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742693 0.000000 19 C 1.380283 2.780201 7.970814 0.000000 20 C 2.749094 1.388088 8.080270 2.420736 0.000000 21 C 3.408039 4.183915 6.830078 4.136319 4.805862 22 C 6.629357 7.218005 1.368512 7.983010 8.491153 23 C 2.357883 2.380003 8.593965 1.383336 1.382129 24 C 7.884236 7.712992 1.466531 9.227958 9.081444 25 C 4.524548 4.140063 7.341905 5.119415 4.771182 26 C 9.088651 9.062311 2.503127 10.449563 10.429615 27 C 8.083627 7.493253 2.473752 9.371961 8.858397 28 C 10.279476 10.050051 3.768673 11.630494 11.427487 29 C 9.398944 8.655125 3.749947 10.668689 10.007299 30 C 10.423462 9.872603 4.258852 11.734943 11.240870 31 C 11.765872 11.086594 5.685746 13.061325 12.442749 32 H 2.761964 3.826887 4.305871 3.979018 4.792624 33 H 4.117500 4.453785 3.623428 5.440114 5.704454 34 H 2.948090 4.201560 4.643231 4.234828 5.203652 35 H 4.563070 3.784563 4.041445 5.579331 4.944269 36 H 3.389053 2.933434 5.317397 4.164080 3.785496 37 H 4.564710 4.566472 4.301981 5.517951 5.515597 38 H 3.951073 2.847709 4.891036 4.997445 4.156185 39 H 3.342784 1.079644 6.516416 3.859795 2.142973 40 H 2.146600 3.859021 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348680 4.695124 7.058903 4.013343 5.210031 43 H 7.541530 8.249661 2.209994 8.886757 9.511143 44 H 5.392505 4.653819 8.080505 5.858787 5.166817 45 H 9.207553 9.450921 2.733347 10.575023 10.795967 46 H 7.326699 6.542246 2.658615 8.566908 7.892387 47 H 11.205713 11.074141 4.641507 12.567276 12.451729 48 H 9.739415 8.740331 4.614599 10.950975 10.054636 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761869 8.799298 0.000000 24 C 7.886298 2.532456 9.735855 0.000000 25 C 2.086434 7.654689 5.205124 8.112684 0.000000 26 C 8.909284 3.020017 11.032706 1.398887 9.208977 27 C 8.119713 3.764363 9.686136 1.398584 8.008402 28 C 9.988966 4.399599 12.127848 2.417356 10.085497 29 C 9.289196 4.943651 10.911646 2.417915 8.998032 30 C 10.165500 5.203436 12.077613 2.792528 9.993206 31 C 11.419180 6.606940 13.342034 4.219441 11.104261 32 H 4.767974 4.222394 4.826359 5.677431 5.908833 33 H 3.239568 3.778663 6.088961 4.650623 3.879574 34 H 2.642879 4.400800 5.188584 5.927346 4.126346 35 H 6.314415 4.843184 5.707559 4.821361 6.492520 36 H 5.973633 5.788567 4.300930 6.341779 6.424281 37 H 6.864322 4.693505 5.911398 5.330626 7.509956 38 H 3.744672 5.588600 5.044695 5.591325 3.222814 39 H 4.670486 7.182323 3.363508 7.316378 4.219292 40 H 4.586925 8.499823 2.156208 9.956163 5.816199 41 H 5.637967 9.353350 2.136689 9.739552 5.280750 42 H 1.077129 6.817871 4.894047 8.228515 3.142867 43 H 7.506541 1.076265 9.766448 2.938548 8.438318 44 H 3.127194 8.502523 5.730905 8.723110 1.077017 45 H 9.006297 2.722199 11.278168 2.156295 9.524827 46 H 7.535487 4.024992 8.783417 2.139035 7.321234 47 H 10.824867 5.058445 13.115059 3.397051 10.979363 48 H 9.656455 5.881787 11.060942 3.397835 9.151090 26 27 28 29 30 26 C 0.000000 27 C 2.408938 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799494 6.116266 8.060037 7.490502 8.366442 33 H 5.699321 4.992828 6.805583 6.224069 7.036328 34 H 6.921576 6.438036 8.156844 7.749787 8.526939 35 H 6.170809 4.572719 7.095841 5.753394 6.921177 36 H 7.649798 6.266566 8.689802 7.494993 8.626078 37 H 6.513948 5.464282 7.587820 6.704057 7.674475 38 H 6.889888 5.285997 7.752667 6.363196 7.526860 39 H 8.694255 6.918794 9.574090 7.988524 9.264290 40 H 11.120959 10.205881 12.350388 11.529949 12.542410 41 H 11.113006 9.383767 12.036150 10.452897 11.739915 42 H 9.186276 8.617029 10.345266 9.841907 10.648148 43 H 2.911299 4.307348 4.244285 5.305653 5.283325 44 H 9.822265 8.478770 10.597156 9.360087 10.388514 45 H 1.080717 3.393768 2.125714 3.863134 3.379069 46 H 3.382758 1.079659 3.861655 2.141588 3.387632 47 H 2.140513 3.862325 1.080248 3.399083 2.151577 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353841 3.321061 0.000000 34 H 9.896337 2.563569 1.772995 0.000000 35 H 8.156639 3.051466 4.239089 4.683862 0.000000 36 H 9.894938 2.504061 4.717410 4.515153 1.770931 37 H 8.972027 2.479233 4.892863 4.822444 1.768374 38 H 8.698519 4.021748 2.540854 3.480891 3.450641 39 H 10.410082 4.273456 4.487580 4.651949 3.447234 40 H 13.895277 4.515571 6.118434 4.701899 6.463231 41 H 12.877286 5.761176 6.552447 6.205401 5.490120 42 H 11.948062 4.685823 3.632264 2.541243 6.706196 43 H 6.616602 5.156178 4.594601 5.160993 5.901282 44 H 11.411869 6.843176 4.766496 5.174297 7.101717 45 H 4.570688 6.835729 5.863874 6.895664 6.655802 46 H 4.585742 5.542416 4.546608 5.975165 3.686185 47 H 2.666959 8.938340 7.671274 8.973326 8.122395 48 H 2.667271 8.012590 6.738507 8.308668 5.950950 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931921 4.790586 0.000000 39 H 3.052705 4.603208 2.386702 0.000000 40 H 4.987664 6.187941 5.968686 4.938586 0.000000 41 H 4.433107 6.198571 4.711745 2.494348 4.285583 42 H 6.208405 6.989260 4.556674 5.337998 4.228536 43 H 6.830619 5.666821 6.563623 8.233905 9.337640 44 H 7.101281 8.264531 3.740173 4.576351 6.584174 45 H 7.984643 6.762932 7.384423 9.194479 11.159261 46 H 5.409849 4.812677 4.422649 5.913510 9.450846 47 H 9.684535 8.516973 8.763494 10.624092 13.250546 48 H 7.715642 7.083094 6.483051 7.969912 11.868092 41 42 43 44 45 41 H 0.000000 42 H 6.128242 0.000000 43 H 10.392198 7.464404 0.000000 44 H 5.476629 4.155444 9.289754 0.000000 45 H 11.552502 9.163602 2.249073 10.215468 0.000000 46 H 8.371002 8.092622 4.774359 7.764162 4.281443 47 H 13.082152 11.136240 4.693232 11.498726 2.449255 48 H 10.394297 10.294909 6.323548 9.404196 4.943470 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898413 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250909408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852700350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000004 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3012 1975. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1265 573. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000663 -0.000003330 -0.000002081 2 9 0.000000349 -0.000003461 -0.000001069 3 9 0.000000218 -0.000000189 -0.000000648 4 8 -0.000000051 0.000001164 0.000000586 5 7 -0.000001190 -0.000001722 0.000003489 6 7 0.000000211 0.000000184 -0.000001538 7 7 -0.000000807 -0.000000447 0.000003759 8 7 -0.000000990 -0.000002756 0.000005356 9 7 -0.000000587 0.000005271 0.000000641 10 6 0.000000234 -0.000000320 -0.000000134 11 6 0.000000430 -0.000000597 -0.000001897 12 6 -0.000000160 -0.000001770 0.000001391 13 6 -0.000000038 -0.000000388 -0.000000070 14 6 0.000000710 0.000000969 -0.000003253 15 6 0.000000675 -0.000000984 -0.000001732 16 6 0.000000039 -0.000002002 -0.000000505 17 6 0.000000001 0.000001321 0.000000089 18 6 -0.000000075 -0.000000650 -0.000001459 19 6 0.000000556 -0.000001834 -0.000000788 20 6 -0.000000202 0.000001379 -0.000000125 21 6 -0.000000547 -0.000003015 0.000003764 22 6 0.000000540 -0.000002549 -0.000001366 23 6 0.000000060 -0.000000240 -0.000000521 24 6 0.000000366 0.000000670 -0.000000959 25 6 -0.000001383 -0.000000127 0.000005241 26 6 0.000000360 -0.000000103 -0.000000785 27 6 0.000000047 0.000002587 -0.000000772 28 6 0.000000111 0.000001105 -0.000000555 29 6 -0.000000208 0.000003733 -0.000000070 30 6 -0.000000281 0.000003081 -0.000000200 31 6 0.000000002 0.000004077 0.000000208 32 1 0.000000672 -0.000001920 -0.000002482 33 1 -0.000000264 -0.000001670 0.000001809 34 1 -0.000000032 -0.000003314 0.000000675 35 1 0.000000512 0.000002259 -0.000002662 36 1 0.000000726 0.000001350 -0.000003306 37 1 0.000001027 0.000000753 -0.000004553 38 1 -0.000000656 0.000001454 0.000001922 39 1 -0.000000200 0.000002631 0.000000393 40 1 0.000000436 -0.000003167 -0.000001190 41 1 -0.000000156 0.000002698 0.000000082 42 1 -0.000000386 -0.000004339 0.000002787 43 1 0.000000621 -0.000003425 -0.000001662 44 1 -0.000001491 0.000000408 0.000006226 45 1 0.000000371 -0.000001544 -0.000001316 46 1 -0.000000046 0.000003040 -0.000000418 47 1 0.000000148 0.000000560 -0.000000584 48 1 -0.000000334 0.000005167 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000093 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= -9.09D-12 DEPred=-2.77D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00131 0.00248 0.00322 0.00380 0.00636 Eigenvalues --- 0.00769 0.00981 0.01395 0.01508 0.01594 Eigenvalues --- 0.01707 0.01880 0.01961 0.02120 0.02125 Eigenvalues --- 0.02180 0.02187 0.02196 0.02228 0.02236 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02299 Eigenvalues --- 0.02302 0.02317 0.02322 0.02334 0.02481 Eigenvalues --- 0.02529 0.02559 0.03196 0.03473 0.04043 Eigenvalues --- 0.04948 0.05194 0.05328 0.05545 0.05671 Eigenvalues --- 0.05752 0.05896 0.05977 0.06365 0.06525 Eigenvalues --- 0.07750 0.08145 0.08600 0.09268 0.12403 Eigenvalues --- 0.14820 0.15375 0.15590 0.15921 0.15987 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16014 Eigenvalues --- 0.16032 0.16060 0.16109 0.16826 0.17166 Eigenvalues --- 0.17955 0.19610 0.20594 0.22050 0.22116 Eigenvalues --- 0.22626 0.23034 0.23295 0.23904 0.24082 Eigenvalues --- 0.24252 0.24636 0.24752 0.25009 0.25067 Eigenvalues --- 0.25151 0.25898 0.26410 0.27319 0.27868 Eigenvalues --- 0.28926 0.29485 0.29925 0.30594 0.31756 Eigenvalues --- 0.33233 0.33724 0.34016 0.34858 0.34979 Eigenvalues --- 0.35045 0.35086 0.35324 0.35457 0.35808 Eigenvalues --- 0.35934 0.35947 0.35990 0.36055 0.36092 Eigenvalues --- 0.36174 0.36407 0.36506 0.36584 0.36714 Eigenvalues --- 0.37345 0.41601 0.42326 0.43003 0.43455 Eigenvalues --- 0.43682 0.44722 0.46106 0.46229 0.47082 Eigenvalues --- 0.47228 0.47483 0.48170 0.48348 0.48569 Eigenvalues --- 0.48672 0.49953 0.50503 0.50962 0.52761 Eigenvalues --- 0.53604 0.53882 0.56234 0.57514 0.61595 Eigenvalues --- 0.64592 0.65520 1.28389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.10590352D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45629 0.54371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 0.00000 -0.00000 0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 -0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 -0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 -0.00000 0.00000 -0.00000 1.92970 A12 1.92139 0.00000 -0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 -0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A19 1.91388 0.00000 -0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 -0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 -0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 -0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 -0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 -0.00000 0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 -0.00000 0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 -0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 -0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 -0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 -0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 -0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 -0.00000 -0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 -0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 0.00000 -0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 -0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 0.00000 -0.00000 0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 -0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 -0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 -0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 -0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 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0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 -0.00000 0.00000 -0.00000 0.00000 -3.13841 D87 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D88 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D89 -3.05893 0.00000 0.00004 -0.00000 0.00004 -3.05889 D90 0.08247 0.00000 0.00004 -0.00000 0.00004 0.08251 D91 0.08569 0.00000 0.00004 -0.00000 0.00004 0.08574 D92 -3.05610 0.00000 0.00005 -0.00000 0.00004 -3.05605 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00887 0.00000 0.00001 0.00000 0.00001 0.00888 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D109 -0.00189 0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D111 3.13345 0.00000 -0.00000 0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 -0.00000 0.00000 -0.00000 -0.00485 D113 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.850122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570510 2.601819 2 9 0 -3.556454 -0.945759 1.733658 3 9 0 -6.924677 -0.955653 -1.506384 4 8 0 -0.782368 0.315547 -1.214385 5 7 0 -2.183188 1.986168 0.810099 6 7 0 1.563176 -1.044158 0.236811 7 7 0 -1.974622 2.727569 -0.298784 8 7 0 -3.796971 3.457337 0.804348 9 7 0 8.658705 0.774874 -1.744826 10 6 0 -1.502786 -0.184663 -0.115631 11 6 0 -0.864157 -1.546703 0.272596 12 6 0 -1.375817 0.813209 1.054992 13 6 0 -2.968341 -0.395538 -0.486549 14 6 0 -0.773673 -2.474248 -0.935801 15 6 0 0.491473 -1.365346 0.888588 16 6 0 -3.929329 -0.768457 0.445788 17 6 0 -3.407587 -0.220035 -1.795905 18 6 0 2.655855 -0.935374 1.065364 19 6 0 -5.260858 -0.963154 0.138694 20 6 0 -4.734914 -0.405257 -2.157410 21 6 0 -3.278561 2.424594 1.443635 22 6 0 2.396175 -1.184064 2.385798 23 6 0 -5.638405 -0.773933 -1.178603 24 6 0 3.952385 -0.572936 0.483675 25 6 0 -2.967408 3.596913 -0.254028 26 6 0 5.120582 -0.540745 1.252547 27 6 0 4.028791 -0.250295 -0.875039 28 6 0 6.331266 -0.193756 0.685555 29 6 0 5.234916 0.097371 -1.453362 30 6 0 6.394920 0.127963 -0.674327 31 6 0 7.643809 0.485043 -1.264964 32 1 0 -1.519385 -1.987160 1.024907 33 1 0 -0.332469 1.112525 1.137381 34 1 0 -1.699287 0.378648 1.995719 35 1 0 -0.097710 -2.051126 -1.674389 36 1 0 -1.754211 -2.608775 -1.389380 37 1 0 -0.395091 -3.448619 -0.632407 38 1 0 -1.020621 1.253163 -1.304471 39 1 0 -2.679147 0.062824 -2.540886 40 1 0 -5.972219 -1.247824 0.898228 41 1 0 -5.068749 -0.268236 -3.174900 42 1 0 -3.646971 1.972244 2.349096 43 1 0 3.070680 -1.162174 3.224196 44 1 0 -3.088511 4.355635 -1.008774 45 1 0 5.089011 -0.794053 2.302684 46 1 0 3.126116 -0.275701 -1.466812 47 1 0 7.228936 -0.172627 1.286119 48 1 0 5.285621 0.346068 -2.503496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431145 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522102 4.239976 6.279265 0.000000 5 N 4.942336 3.366751 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665461 3.075117 4.852502 7 N 5.854576 4.486240 6.287087 2.842120 1.350110 8 N 7.009104 4.506520 5.881879 4.799371 2.183729 9 N 9.329629 12.816807 15.680988 9.467112 11.204531 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544996 2.882661 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148031 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804039 2.978350 4.288661 16 C 5.208517 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248160 9.919723 4.310851 5.658348 19 C 6.518448 2.334353 2.339794 4.850028 4.315245 20 C 7.350028 4.101380 2.349859 4.126920 4.586537 21 C 5.786238 3.394204 5.781250 4.212378 1.339189 22 C 1.710787 5.992985 10.103442 5.031231 5.788243 23 C 7.460359 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621293 11.064235 5.107905 6.655886 25 C 6.973535 4.993370 6.160701 4.057592 2.083716 26 C 4.694501 8.699796 12.364146 6.454751 7.741195 27 C 4.962213 8.051392 10.994299 4.856191 6.813967 28 C 6.065376 9.971511 13.457530 7.380579 8.789966 29 C 6.276754 9.409219 12.205220 6.025979 7.982423 30 C 6.749416 10.294713 13.389481 7.200022 8.901706 31 C 8.172471 11.682672 14.641540 8.428034 10.155252 32 H 2.789561 2.395098 6.057113 3.295463 4.034118 33 H 3.240574 3.871196 7.397571 2.523566 2.072565 34 H 3.183487 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979912 6.916341 2.506292 5.178961 36 H 4.821520 3.970777 5.429569 3.086545 5.112262 37 H 3.909511 4.675124 7.043736 3.828528 5.900425 38 H 5.132732 4.527243 6.306941 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895424 40 H 6.936098 2.573928 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749472 5.411933 42 H 5.647359 2.983571 5.846423 4.863023 2.123997 43 H 2.443171 6.796134 11.060208 6.060581 6.583543 44 H 7.927241 5.987043 6.570660 4.656488 3.121263 45 H 4.424295 8.665499 12.604119 6.933548 7.927315 46 H 4.889413 7.439673 10.073845 3.961003 6.203957 47 H 6.763422 10.822323 14.447698 8.406654 9.668251 48 H 7.096962 9.889620 12.319906 6.203485 8.333843 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588299 10.907415 12.993759 0.000000 10 C 3.203603 2.955887 4.401569 10.335902 0.000000 11 C 2.479068 4.452977 5.824481 10.007227 1.553615 12 C 3.571682 2.419928 3.593915 10.417873 1.543447 13 C 4.634502 3.282762 4.147010 11.753354 1.526402 14 C 2.980108 5.376520 6.881291 10.009049 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503390 4.073998 4.243043 12.870091 2.558148 17 C 5.433194 3.603210 4.520620 12.107347 2.540244 18 C 1.375602 6.059651 7.810442 6.845168 4.387780 19 C 6.825220 4.961065 4.703914 14.153537 3.846275 20 C 6.768045 4.570371 4.956952 13.451838 3.829383 21 C 6.077095 2.197288 1.320604 12.465399 3.520356 22 C 2.309027 6.450715 7.899282 7.753629 4.738971 23 C 7.344330 5.143724 5.022610 14.391899 4.310510 24 C 2.447715 6.828981 8.740621 5.378871 5.501710 25 C 6.504357 1.320374 1.351967 12.056239 4.057658 26 C 3.733668 7.964322 9.783062 4.820105 6.772570 27 C 2.818810 6.726122 8.820966 4.821161 5.583848 28 C 4.864076 8.859505 10.766883 3.501709 7.874919 29 C 4.200173 7.760698 9.897556 3.502326 6.875005 30 C 5.054680 8.772013 10.823394 2.586346 7.923612 31 C 6.447316 9.923540 12.000335 1.159432 9.242818 32 H 3.318513 4.918136 5.905810 10.903842 2.133096 33 H 3.009281 2.714333 4.196646 9.447874 2.149971 34 H 3.970113 3.295145 3.911263 11.019830 2.194021 35 H 2.724924 5.315168 7.083208 9.201415 2.808496 36 H 4.012179 5.451104 6.766316 10.954644 2.749904 37 H 3.220525 6.383691 7.831302 10.052193 3.485320 38 H 3.785399 2.023709 4.124757 9.701135 1.926958 39 H 5.190213 3.553060 4.895185 11.388047 2.706831 40 H 7.567108 5.763450 5.184502 15.004698 4.704684 41 H 7.498284 5.178852 5.597475 13.841104 4.699171 42 H 6.380130 3.221573 2.148081 13.023960 3.914672 43 H 3.348277 7.279874 8.623235 7.724594 5.746874 44 H 7.235153 2.096529 2.143890 12.302874 4.891475 45 H 4.094129 8.310498 9.963936 5.620194 7.047793 46 H 2.436317 6.033361 8.186750 5.638310 4.822936 47 H 5.827645 9.778985 11.618063 3.482617 8.843530 48 H 4.826863 7.952574 10.154571 3.483841 7.215680 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482838 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394545 5.859304 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855180 5.814929 20 C 4.710689 4.804968 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431471 5.994567 5.374466 22 C 3.902165 4.470802 6.135975 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159035 6.496033 24 C 4.918521 5.535118 6.990655 5.288244 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147304 6.638932 8.275036 6.577958 4.716045 27 C 5.190249 5.836596 7.009414 5.292761 4.106865 28 C 7.333151 7.781361 9.375353 7.636072 5.959616 29 C 6.548328 7.106761 8.274728 6.556236 5.488581 30 C 7.509684 7.990273 9.379764 7.630766 6.286761 31 C 8.881304 9.318989 10.677036 8.928592 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753730 3.735308 39 H 3.714896 3.897702 2.124624 3.555821 4.884034 40 H 5.154904 5.039776 3.415740 5.647358 6.464767 41 H 5.585544 5.718327 3.413964 5.322380 6.973640 42 H 4.943571 2.859406 3.756037 6.230384 5.513557 43 H 4.933836 5.327186 7.129315 5.814306 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334662 6.777465 8.535781 6.905208 4.843904 46 H 4.534674 5.273767 6.173952 4.508208 3.698186 47 H 8.271243 8.664125 10.352609 8.618361 6.853760 48 H 7.007784 7.566757 8.529123 6.864903 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742692 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408045 4.183937 6.830063 4.136328 4.805886 22 C 6.629357 7.218008 1.368512 7.983009 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712989 1.466531 9.227953 9.081443 25 C 4.524543 4.140077 7.341901 5.119410 4.771195 26 C 9.088652 9.062316 2.503127 10.449563 10.429619 27 C 8.083610 7.493239 2.473752 9.371948 8.858387 28 C 10.279474 10.050054 3.768673 11.630492 11.427489 29 C 9.398927 8.655111 3.749947 10.668675 10.007289 30 C 10.423452 9.872597 4.258852 11.734934 11.240865 31 C 11.765860 11.086586 5.685746 13.061316 12.442744 32 H 2.761964 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623417 5.440114 5.704457 34 H 2.948088 4.201562 4.643218 4.234827 5.203654 35 H 4.563079 3.784567 4.041444 5.579341 4.944275 36 H 3.389063 2.933426 5.317398 4.164090 3.785492 37 H 4.564714 4.566466 4.301988 5.517954 5.515592 38 H 3.951067 2.847705 4.891042 4.997438 4.156179 39 H 3.342784 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348693 4.695149 7.058882 4.013361 5.210060 43 H 7.541531 8.249665 2.209994 8.886756 9.511146 44 H 5.392498 4.653831 8.080505 5.858779 5.166827 45 H 9.207561 9.450931 2.733346 10.575029 10.795976 46 H 7.326674 6.542222 2.658615 8.566888 7.892370 47 H 11.205715 11.074147 4.641507 12.567278 12.451735 48 H 9.739391 8.740310 4.614599 10.950956 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790634 0.000000 23 C 4.761887 8.799298 0.000000 24 C 7.886272 2.532456 9.735852 0.000000 25 C 2.086434 7.654701 5.205128 8.112669 0.000000 26 C 8.909284 3.020018 11.032708 1.398887 9.208994 27 C 8.119647 3.764361 9.686126 1.398585 8.008338 28 C 9.988954 4.399599 12.127848 2.417356 10.085501 29 C 9.289125 4.943650 10.911635 2.417915 8.997962 30 C 10.165456 5.203435 12.077608 2.792527 9.993170 31 C 11.419130 6.606939 13.342027 4.219440 11.104219 32 H 4.767977 4.222393 4.826354 5.677431 5.908834 33 H 3.239564 3.778672 6.088962 4.650600 3.879576 34 H 2.642877 4.400800 5.188585 5.927325 4.126345 35 H 6.314424 4.843178 5.707568 4.821364 6.492530 36 H 5.973644 5.788565 4.300934 6.341783 6.424285 37 H 6.864327 4.693500 5.911397 5.330641 7.509961 38 H 3.744680 5.588619 5.044689 5.591323 3.222822 39 H 4.670509 7.182328 3.363508 7.316377 4.219313 40 H 4.586929 8.499820 2.156208 9.956158 5.816189 41 H 5.637994 9.353352 2.136689 9.739552 5.280768 42 H 1.077129 6.817862 4.894074 8.228483 3.142867 43 H 7.506541 1.076265 9.766449 2.938547 8.438333 44 H 3.127194 8.502539 5.730904 8.723098 1.077017 45 H 9.006326 2.722201 11.278174 2.156294 9.524876 46 H 7.535395 4.024990 8.783401 2.139035 7.321136 47 H 10.824872 5.058446 13.115064 3.397051 10.979387 48 H 9.656362 5.881785 11.060926 3.397835 9.150989 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447151 1.426914 32 H 6.799492 6.116270 8.060036 7.490505 8.366443 33 H 5.699326 4.992765 6.805577 6.224007 7.036292 34 H 6.921574 6.437988 8.156834 7.749738 8.526908 35 H 6.170800 4.572742 7.095836 5.753416 6.921184 36 H 7.649791 6.266585 8.689799 7.495013 8.626087 37 H 6.513941 5.464328 7.587821 6.704103 7.674499 38 H 6.889907 5.285959 7.752678 6.363157 7.526846 39 H 8.694262 6.918781 9.574094 7.988510 9.264285 40 H 11.120958 10.205868 12.350385 11.529935 12.542401 41 H 11.113011 9.383759 12.036154 10.452888 11.739912 42 H 9.186267 8.616963 10.345246 9.841837 10.648099 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822286 8.478707 10.597165 9.360017 10.388480 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353802 3.321064 0.000000 34 H 9.896303 2.563569 1.772995 0.000000 35 H 8.156648 3.051466 4.239085 4.683859 0.000000 36 H 9.894947 2.504063 4.717408 4.515153 1.770931 37 H 8.972054 2.479232 4.892862 4.822441 1.768374 38 H 8.698502 4.021748 2.540861 3.480893 3.450642 39 H 10.410075 4.273448 4.487585 4.651951 3.447234 40 H 13.895267 4.515572 6.118433 4.701898 6.463242 41 H 12.877283 5.761168 6.552451 6.205404 5.490124 42 H 11.948009 4.685827 3.632257 2.541239 6.706205 43 H 6.616600 5.156178 4.594613 5.160995 5.901276 44 H 11.411828 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835724 5.863908 6.895683 6.655780 46 H 4.585742 5.542421 4.546515 5.975099 3.686228 47 H 2.666959 8.938338 7.671283 8.973327 8.122383 48 H 2.667270 8.012595 6.738425 8.308606 5.950984 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052689 4.603199 2.386699 0.000000 40 H 4.987677 6.187947 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208420 6.989266 4.556681 5.338023 4.228550 43 H 6.830615 5.666814 6.563644 8.233911 9.337637 44 H 7.101283 8.264535 3.740179 4.576371 6.584161 45 H 7.984625 6.762903 7.384462 9.194492 11.159265 46 H 5.409882 4.812748 4.422579 5.913485 9.450827 47 H 9.684526 8.516963 8.763517 10.624100 13.250547 48 H 7.715671 7.083157 6.482991 7.969890 11.868073 41 42 43 44 45 41 H 0.000000 42 H 6.128274 0.000000 43 H 10.392201 7.464395 0.000000 44 H 5.476644 4.155445 9.289773 0.000000 45 H 11.552511 9.163620 2.249080 10.215523 0.000000 46 H 8.370987 8.092534 4.774355 7.764062 4.281443 47 H 13.082159 11.136235 4.693234 11.498757 2.449256 48 H 10.394283 10.294819 6.323545 9.404090 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253068277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854859370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2313 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000654 -0.000003330 -0.000002067 2 9 0.000000406 -0.000003540 -0.000000877 3 9 0.000000183 -0.000000193 -0.000000681 4 8 -0.000000215 0.000001378 0.000000618 5 7 -0.000000581 -0.000001859 0.000002997 6 7 0.000000333 0.000000179 -0.000001406 7 7 -0.000000904 -0.000000183 0.000004026 8 7 -0.000001097 -0.000002344 0.000005141 9 7 -0.000000418 0.000005193 0.000000592 10 6 0.000000020 -0.000000323 0.000000028 11 6 0.000000506 -0.000000675 -0.000001949 12 6 -0.000000208 -0.000001924 0.000001352 13 6 0.000000088 -0.000000300 -0.000000211 14 6 0.000000715 0.000001044 -0.000003210 15 6 0.000000458 -0.000001048 -0.000001754 16 6 0.000000228 -0.000001892 -0.000000662 17 6 -0.000000097 0.000001350 0.000000070 18 6 0.000000376 -0.000000604 -0.000001361 19 6 0.000000280 -0.000001913 -0.000000817 20 6 -0.000000055 0.000001408 -0.000000079 21 6 -0.000000785 -0.000003001 0.000003670 22 6 0.000000522 -0.000002471 -0.000001644 23 6 0.000000134 -0.000000228 -0.000000532 24 6 0.000000204 0.000000620 -0.000000911 25 6 -0.000001253 -0.000000663 0.000005285 26 6 0.000000174 -0.000000052 -0.000000966 27 6 -0.000000044 0.000002482 -0.000000445 28 6 0.000000062 0.000001106 -0.000000509 29 6 -0.000000203 0.000003686 -0.000000130 30 6 -0.000000122 0.000003007 -0.000000145 31 6 -0.000000200 0.000004244 0.000000231 32 1 0.000000685 -0.000001910 -0.000002470 33 1 -0.000000317 -0.000001673 0.000001688 34 1 -0.000000017 -0.000003281 0.000000764 35 1 0.000000505 0.000002248 -0.000002653 36 1 0.000000724 0.000001329 -0.000003309 37 1 0.000001044 0.000000735 -0.000004558 38 1 -0.000000539 0.000001469 0.000001922 39 1 -0.000000228 0.000002611 0.000000412 40 1 0.000000440 -0.000003182 -0.000001154 41 1 -0.000000168 0.000002697 0.000000127 42 1 -0.000000511 -0.000004418 0.000003095 43 1 0.000000570 -0.000003422 -0.000001675 44 1 -0.000001519 0.000000373 0.000006320 45 1 0.000000395 -0.000001492 -0.000001320 46 1 -0.000000040 0.000003021 -0.000000465 47 1 0.000000133 0.000000594 -0.000000600 48 1 -0.000000314 0.000005145 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000016 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 86 DE= -3.00D-11 DEPred=-3.85D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00123 0.00233 0.00323 0.00353 0.00626 Eigenvalues --- 0.00787 0.00983 0.01402 0.01499 0.01595 Eigenvalues --- 0.01709 0.01880 0.01961 0.02119 0.02125 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02237 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02296 Eigenvalues --- 0.02301 0.02317 0.02322 0.02334 0.02480 Eigenvalues --- 0.02529 0.02558 0.03218 0.03480 0.04077 Eigenvalues --- 0.04947 0.05200 0.05353 0.05549 0.05672 Eigenvalues --- 0.05754 0.05903 0.05995 0.06352 0.06616 Eigenvalues --- 0.07757 0.08192 0.08639 0.09301 0.12422 Eigenvalues --- 0.14957 0.15378 0.15585 0.15912 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16011 0.16014 Eigenvalues --- 0.16032 0.16060 0.16108 0.16811 0.17184 Eigenvalues --- 0.17999 0.19768 0.20619 0.22037 0.22105 Eigenvalues --- 0.22631 0.23113 0.23282 0.23914 0.24107 Eigenvalues --- 0.24244 0.24639 0.24752 0.25011 0.25064 Eigenvalues --- 0.25133 0.25908 0.26448 0.27327 0.27979 Eigenvalues --- 0.28969 0.29486 0.29959 0.30601 0.31855 Eigenvalues --- 0.33253 0.33748 0.34062 0.34808 0.34978 Eigenvalues --- 0.35040 0.35061 0.35334 0.35451 0.35806 Eigenvalues --- 0.35934 0.35944 0.35984 0.36052 0.36092 Eigenvalues --- 0.36170 0.36392 0.36507 0.36579 0.36704 Eigenvalues --- 0.37284 0.41574 0.42302 0.43001 0.43489 Eigenvalues --- 0.43676 0.44841 0.46160 0.46285 0.47090 Eigenvalues --- 0.47236 0.47494 0.48157 0.48366 0.48590 Eigenvalues --- 0.48675 0.49959 0.50515 0.50840 0.52720 Eigenvalues --- 0.53581 0.53804 0.56243 0.57495 0.61743 Eigenvalues --- 0.64739 0.65524 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.90740094D-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: 0.81343 0.18657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 -0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 -0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 -0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 -0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 0.00000 1.86519 A3 2.09288 0.00000 -0.00000 0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 -0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 -0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 -0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 -0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 -0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 0.00000 1.90719 A27 2.13875 -0.00000 -0.00000 0.00000 0.00000 2.13875 A28 2.11071 0.00000 0.00000 -0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 -0.00000 0.00000 -0.00000 1.89523 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0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 -0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 0.00000 1.92428 A58 2.10783 -0.00000 -0.00000 0.00000 -0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 0.00000 2.06741 A61 2.08348 0.00000 -0.00000 0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 -0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 0.00000 2.08363 A65 2.07491 0.00000 -0.00000 0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 -0.00000 -0.00000 0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A71 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.700066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570496 2.601822 2 9 0 -3.556457 -0.945768 1.733654 3 9 0 -6.924673 -0.955658 -1.506395 4 8 0 -0.782368 0.315556 -1.214378 5 7 0 -2.183197 1.986168 0.810107 6 7 0 1.563178 -1.044155 0.236812 7 7 0 -1.974627 2.727574 -0.298772 8 7 0 -3.796987 3.457330 0.804351 9 7 0 8.658711 0.774851 -1.744835 10 6 0 -1.502787 -0.184658 -0.115627 11 6 0 -0.864155 -1.546698 0.272598 12 6 0 -1.375824 0.813211 1.054999 13 6 0 -2.968341 -0.395537 -0.486549 14 6 0 -0.773670 -2.474241 -0.935801 15 6 0 0.491475 -1.365340 0.888589 16 6 0 -3.929330 -0.768462 0.445784 17 6 0 -3.407584 -0.220029 -1.795905 18 6 0 2.655857 -0.935368 1.065364 19 6 0 -5.260857 -0.963162 0.138687 20 6 0 -4.734910 -0.405253 -2.157414 21 6 0 -3.278576 2.424587 1.443637 22 6 0 2.396177 -1.184052 2.385799 23 6 0 -5.638402 -0.773936 -1.178610 24 6 0 3.952388 -0.572936 0.483673 25 6 0 -2.967418 3.596914 -0.254019 26 6 0 5.120584 -0.540737 1.252546 27 6 0 4.028796 -0.250307 -0.875043 28 6 0 6.331269 -0.193754 0.685552 29 6 0 5.234922 0.097353 -1.453369 30 6 0 6.394924 0.127952 -0.674333 31 6 0 7.643815 0.485026 -1.264971 32 1 0 -1.519382 -1.987157 1.024908 33 1 0 -0.332476 1.112529 1.137392 34 1 0 -1.699295 0.378646 1.995724 35 1 0 -0.097708 -2.051116 -1.674388 36 1 0 -1.754208 -2.608769 -1.389379 37 1 0 -0.395085 -3.448611 -0.632408 38 1 0 -1.020622 1.253172 -1.304462 39 1 0 -2.679143 0.062836 -2.540883 40 1 0 -5.972218 -1.247837 0.898218 41 1 0 -5.068743 -0.268229 -3.174904 42 1 0 -3.646989 1.972232 2.349094 43 1 0 3.070682 -1.162160 3.224197 44 1 0 -3.088519 4.355638 -1.008763 45 1 0 5.089012 -0.794036 2.302686 46 1 0 3.126122 -0.275719 -1.466818 47 1 0 7.228938 -0.172619 1.286117 48 1 0 5.285628 0.346040 -2.503505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942331 3.366754 6.041698 2.975198 0.000000 6 N 2.557715 5.334874 8.665461 3.075118 4.852510 7 N 5.854569 4.486244 6.287090 2.842120 1.350110 8 N 7.009100 4.506521 5.881873 4.799369 2.183729 9 N 9.329629 12.816815 15.680988 9.467117 11.204552 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121585 6.343818 2.384486 3.809190 12 C 3.544991 2.882662 6.362340 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823169 14 C 3.953965 4.148027 6.361329 2.803685 4.993016 15 C 1.743805 4.156432 7.804039 2.978347 4.288663 16 C 5.208518 1.352435 3.580241 3.719489 3.281721 17 C 6.196503 3.606473 3.604841 2.741676 3.627358 18 C 2.533882 6.248165 9.919723 4.310849 5.658354 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350029 4.101380 2.349859 4.126920 4.586535 21 C 5.786236 3.394204 5.781243 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031227 5.788244 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621299 11.064235 5.107906 6.655897 25 C 6.973529 4.993373 6.160700 4.057591 2.083716 26 C 4.694501 8.699801 12.364146 6.454749 7.741202 27 C 4.962213 8.051400 10.994299 4.856197 6.813986 28 C 6.065376 9.971517 13.457530 7.380579 8.789977 29 C 6.276755 9.409227 12.205220 6.025985 7.982445 30 C 6.749416 10.294720 13.389481 7.200025 8.901724 31 C 8.172471 11.682680 14.641540 8.428039 10.155271 32 H 2.789562 2.395096 6.057116 3.295463 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430379 3.339085 2.055231 35 H 4.384618 4.979908 6.916335 2.506293 5.178961 36 H 4.821522 3.970770 5.429565 3.086548 5.112261 37 H 3.909516 4.675120 7.043734 3.828529 5.900425 38 H 5.132725 4.527245 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328356 3.895420 40 H 6.936101 2.573928 2.602825 5.817371 4.982292 41 H 8.297625 5.180735 2.588621 4.749472 5.411930 42 H 5.647359 2.983569 5.846413 4.863020 2.123997 43 H 2.443170 6.796139 11.060210 6.060575 6.583543 44 H 7.927234 5.987047 6.570661 4.656488 3.121263 45 H 4.424295 8.665503 12.604120 6.933543 7.927316 46 H 4.889413 7.439681 10.073845 3.961013 6.203981 47 H 6.763422 10.822329 14.447698 8.406653 9.668259 48 H 7.096962 9.889628 12.319906 6.203495 8.333870 6 7 8 9 10 6 N 0.000000 7 N 5.198929 0.000000 8 N 7.022595 2.251759 0.000000 9 N 7.588300 10.907434 12.993785 0.000000 10 C 3.203605 2.955888 4.401567 10.335909 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553616 12 C 3.571690 2.419928 3.593915 10.417890 1.543447 13 C 4.634503 3.282765 4.147006 11.753358 1.526402 14 C 2.980105 5.376522 6.881287 10.009043 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525774 16 C 5.503392 4.074002 4.243042 12.870097 2.558148 17 C 5.433194 3.603211 4.520612 12.107348 2.540244 18 C 1.375602 6.059654 7.810450 6.845168 4.387781 19 C 6.825221 4.961069 4.703911 14.153541 3.846275 20 C 6.768044 4.570373 4.956944 13.451838 3.829383 21 C 6.077103 2.197288 1.320604 12.465424 3.520354 22 C 2.309027 6.450711 7.899284 7.753629 4.738970 23 C 7.344331 5.143727 5.022604 14.391900 4.310510 24 C 2.447715 6.828989 8.740634 5.378872 5.501713 25 C 6.504363 1.320374 1.351967 12.056261 4.057658 26 C 3.733668 7.964325 9.783071 4.820105 6.772571 27 C 2.818810 6.726140 8.820988 4.821162 5.583855 28 C 4.864076 8.859512 10.766898 3.501709 7.874922 29 C 4.200173 7.760719 9.897581 3.502326 6.875013 30 C 5.054680 8.772028 10.823415 2.586346 7.923618 31 C 6.447317 9.923558 12.000360 1.159432 9.242824 32 H 3.318513 4.918137 5.905809 10.903841 2.133096 33 H 3.009292 2.714332 4.196647 9.447895 2.149971 34 H 3.970122 3.295145 3.911263 11.019848 2.194021 35 H 2.724922 5.315169 7.083205 9.201410 2.808495 36 H 4.012177 5.451107 6.766311 10.954639 2.749904 37 H 3.220520 6.383693 7.831299 10.052182 3.485320 38 H 3.785400 2.023709 4.124755 9.701145 1.926958 39 H 5.190213 3.553059 4.895177 11.388046 2.706831 40 H 7.567110 5.763455 5.184501 15.004703 4.704684 41 H 7.498283 5.178853 5.597466 13.841102 4.699171 42 H 6.380139 3.221573 2.148081 13.023987 3.914669 43 H 3.348277 7.279868 8.623237 7.724595 5.746872 44 H 7.235158 2.096529 2.143890 12.302896 4.891475 45 H 4.094130 8.310494 9.963940 5.620194 7.047793 46 H 2.436317 6.033385 8.186776 5.638310 4.822945 47 H 5.827646 9.778989 11.618075 3.482617 8.843532 48 H 4.826863 7.952600 10.154601 3.483842 7.215689 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389899 3.844041 4.482840 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394552 5.859305 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431467 5.994564 5.374468 22 C 3.902165 4.470803 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535129 6.990657 5.288240 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147304 6.638939 8.275037 6.577957 4.716045 27 C 5.190248 5.836613 7.009418 5.292755 4.106865 28 C 7.333151 7.781371 9.375354 7.636069 5.959617 29 C 6.548328 7.106780 8.274732 6.556229 5.488581 30 C 7.509684 7.990287 9.379767 7.630761 6.286761 31 C 8.881305 9.319005 10.677040 8.928587 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715432 1.085561 2.893357 4.193994 3.011097 35 H 2.152355 4.157824 3.520289 1.086954 2.717771 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679707 3.753732 3.735306 39 H 3.714897 3.897701 2.124624 3.555823 4.884033 40 H 5.154904 5.039776 3.415740 5.647354 6.464768 41 H 5.585545 5.718326 3.413964 5.322380 6.973640 42 H 4.943569 2.859407 3.756031 6.230379 5.513560 43 H 4.933836 5.327186 7.129315 5.814307 3.485492 44 H 6.436401 4.443110 4.781298 7.211872 7.010413 45 H 6.334662 6.777467 8.535781 6.905210 4.843904 46 H 4.534673 5.273788 6.173958 4.508198 3.698186 47 H 8.271243 8.664133 10.352610 8.618359 6.853760 48 H 7.007784 7.566779 8.529129 6.864894 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183930 6.830072 4.136324 4.805878 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712989 1.466531 9.227956 9.081442 25 C 4.524545 4.140074 7.341906 5.119412 4.771192 26 C 9.088655 9.062315 2.503127 10.449566 10.429618 27 C 8.083615 7.493240 2.473752 9.371951 8.858387 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398932 8.655112 3.749947 10.668678 10.007289 30 C 10.423456 9.872598 4.258852 11.734938 11.240865 31 C 11.765866 11.086587 5.685746 13.061319 12.442744 32 H 2.761965 3.826883 4.305870 3.979018 4.792620 33 H 4.117499 4.453788 3.623425 5.440114 5.704456 34 H 2.948088 4.201560 4.643227 4.234826 5.203653 35 H 4.563075 3.784564 4.041443 5.579335 4.944271 36 H 3.389057 2.933427 5.317397 4.164084 3.785491 37 H 4.564711 4.566467 4.301984 5.517951 5.515592 38 H 3.951068 2.847705 4.891041 4.997440 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348687 4.695140 7.058894 4.013354 5.210050 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392501 4.653829 8.080508 5.858782 5.166825 45 H 9.207563 9.450929 2.733346 10.575031 10.795975 46 H 7.326680 6.542225 2.658615 8.566892 7.892371 47 H 11.205719 11.074146 4.641507 12.567280 12.451734 48 H 9.739397 8.740312 4.614599 10.950960 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761881 8.799299 0.000000 24 C 7.886286 2.532456 9.735853 0.000000 25 C 2.086434 7.654700 5.205127 8.112678 0.000000 26 C 8.909295 3.020017 11.032709 1.398887 9.208999 27 C 8.119669 3.764361 9.686127 1.398585 8.008358 28 C 9.988969 4.399599 12.127849 2.417356 10.085511 29 C 9.289150 4.943650 10.911636 2.417915 8.997985 30 C 10.165477 5.203435 12.077609 2.792527 9.993188 31 C 11.419154 6.606939 13.342029 4.219440 11.104239 32 H 4.767975 4.222394 4.826357 5.677431 5.908834 33 H 3.239565 3.778671 6.088962 4.650613 3.879576 34 H 2.642878 4.400804 5.188584 5.927337 4.126346 35 H 6.314421 4.843179 5.707562 4.821361 6.492528 36 H 5.973639 5.788565 4.300930 6.341780 6.424284 37 H 6.864324 4.693501 5.911396 5.330635 7.509960 38 H 3.744678 5.588613 5.044689 5.591326 3.222820 39 H 4.670502 7.182326 3.363508 7.316375 4.219307 40 H 4.586927 8.499824 2.156208 9.956161 5.816192 41 H 5.637985 9.353351 2.136689 9.739550 5.280763 42 H 1.077129 6.817869 4.894064 8.228500 3.142867 43 H 7.506545 1.076265 9.766451 2.938547 8.438330 44 H 3.127194 8.502535 5.730906 8.723106 1.077017 45 H 9.006332 2.722201 11.278175 2.156294 9.524875 46 H 7.535420 4.024990 8.783402 2.139035 7.321160 47 H 10.824885 5.058446 13.115064 3.397051 10.979393 48 H 9.656390 5.881785 11.060927 3.397835 9.151018 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699334 4.992787 6.805588 6.224030 7.036310 34 H 6.921584 6.438006 8.156847 7.749757 8.526924 35 H 6.170799 4.572735 7.095834 5.753409 6.921180 36 H 7.649790 6.266580 8.689797 7.495007 8.626082 37 H 6.513938 5.464316 7.587816 6.704089 7.674490 38 H 6.889906 5.285969 7.752680 6.363169 7.526853 39 H 8.694259 6.918781 9.574092 7.988511 9.264284 40 H 11.120962 10.205872 12.350389 11.529939 12.542405 41 H 11.113008 9.383757 12.036151 10.452887 11.739910 42 H 9.186281 8.616985 10.345265 9.841862 10.648122 43 H 2.911300 4.307346 4.244285 5.305650 5.283324 44 H 9.822290 8.478726 10.597172 9.360039 10.388497 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353822 3.321062 0.000000 34 H 9.896321 2.563567 1.772995 0.000000 35 H 8.156643 3.051466 4.239089 4.683860 0.000000 36 H 9.894942 2.504062 4.717410 4.515151 1.770931 37 H 8.972043 2.479232 4.892864 4.822442 1.768374 38 H 8.698510 4.021748 2.540861 3.480893 3.450642 39 H 10.410075 4.273451 4.487584 4.651950 3.447232 40 H 13.895272 4.515573 6.118433 4.701897 6.463236 41 H 12.877281 5.761172 6.552451 6.205402 5.490120 42 H 11.948034 4.685824 3.632259 2.541240 6.706201 43 H 6.616600 5.156178 4.594611 5.160999 5.901277 44 H 11.411848 6.843176 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863909 6.895688 6.655782 46 H 4.585742 5.542421 4.546542 5.975118 3.686218 47 H 2.666960 8.938338 7.671292 8.973338 8.122382 48 H 2.667270 8.012594 6.738452 8.308626 5.950975 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052694 4.603201 2.386698 0.000000 40 H 4.987670 6.187943 5.968681 4.938585 0.000000 41 H 4.433100 6.198564 4.711740 2.494348 4.285583 42 H 6.208412 6.989262 4.556679 5.338014 4.228543 43 H 6.830616 5.666815 6.563637 8.233908 9.337642 44 H 7.101283 8.264535 3.740178 4.576366 6.584166 45 H 7.984626 6.762904 7.384456 9.194488 11.159269 46 H 5.409874 4.812731 4.422595 5.913487 9.450831 47 H 9.684525 8.516959 8.763517 10.624097 13.250551 48 H 7.715663 7.083140 6.483007 7.969892 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.392201 7.464404 0.000000 44 H 5.476641 4.155445 9.289768 0.000000 45 H 11.552508 9.163629 2.249079 10.215519 0.000000 46 H 8.370987 8.092558 4.774356 7.764086 4.281443 47 H 13.082156 11.136252 4.693234 11.498761 2.449256 48 H 10.394282 10.294847 6.323545 9.404119 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250576944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852368007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000654 -0.000003322 -0.000002071 2 9 0.000000384 -0.000003524 -0.000000936 3 9 0.000000180 -0.000000195 -0.000000685 4 8 -0.000000209 0.000001413 0.000000635 5 7 -0.000000751 -0.000001793 0.000003134 6 7 0.000000306 0.000000190 -0.000001385 7 7 -0.000000895 -0.000000287 0.000003924 8 7 -0.000001085 -0.000002431 0.000005234 9 7 -0.000000467 0.000005199 0.000000615 10 6 0.000000032 -0.000000356 -0.000000045 11 6 0.000000465 -0.000000637 -0.000001914 12 6 -0.000000220 -0.000001893 0.000001342 13 6 0.000000033 -0.000000309 -0.000000159 14 6 0.000000710 0.000001017 -0.000003195 15 6 0.000000546 -0.000001071 -0.000001787 16 6 0.000000228 -0.000001911 -0.000000620 17 6 -0.000000073 0.000001347 0.000000076 18 6 0.000000254 -0.000000608 -0.000001360 19 6 0.000000331 -0.000001894 -0.000000811 20 6 -0.000000071 0.000001405 -0.000000096 21 6 -0.000000672 -0.000003037 0.000003659 22 6 0.000000529 -0.000002515 -0.000001611 23 6 0.000000119 -0.000000226 -0.000000515 24 6 0.000000209 0.000000632 -0.000000944 25 6 -0.000001236 -0.000000550 0.000005244 26 6 0.000000274 -0.000000062 -0.000000938 27 6 0.000000004 0.000002528 -0.000000536 28 6 0.000000076 0.000001107 -0.000000558 29 6 -0.000000190 0.000003692 -0.000000086 30 6 -0.000000206 0.000002988 -0.000000129 31 6 -0.000000141 0.000004246 0.000000213 32 1 0.000000685 -0.000001899 -0.000002479 33 1 -0.000000310 -0.000001662 0.000001682 34 1 -0.000000011 -0.000003301 0.000000775 35 1 0.000000523 0.000002263 -0.000002669 36 1 0.000000716 0.000001328 -0.000003314 37 1 0.000001048 0.000000733 -0.000004558 38 1 -0.000000528 0.000001442 0.000001928 39 1 -0.000000227 0.000002598 0.000000404 40 1 0.000000437 -0.000003175 -0.000001157 41 1 -0.000000166 0.000002693 0.000000120 42 1 -0.000000489 -0.000004385 0.000003046 43 1 0.000000580 -0.000003416 -0.000001669 44 1 -0.000001520 0.000000377 0.000006310 45 1 0.000000387 -0.000001510 -0.000001307 46 1 -0.000000049 0.000003028 -0.000000448 47 1 0.000000124 0.000000583 -0.000000609 48 1 -0.000000318 0.000005157 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006310 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000022 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 87 DE= 1.50D-11 DEPred=-2.70D-12 R=-5.56D+00 Trust test=-5.56D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00127 0.00245 0.00318 0.00365 0.00627 Eigenvalues --- 0.00781 0.00982 0.01396 0.01499 0.01595 Eigenvalues --- 0.01710 0.01879 0.01962 0.02119 0.02125 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02237 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02296 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02480 Eigenvalues --- 0.02529 0.02559 0.03223 0.03468 0.04058 Eigenvalues --- 0.04948 0.05203 0.05341 0.05549 0.05671 Eigenvalues --- 0.05753 0.05899 0.05996 0.06354 0.06577 Eigenvalues --- 0.07746 0.08169 0.08611 0.09286 0.12418 Eigenvalues --- 0.14922 0.15383 0.15568 0.15921 0.15987 Eigenvalues --- 0.15999 0.16002 0.16003 0.16011 0.16013 Eigenvalues --- 0.16032 0.16060 0.16109 0.16813 0.17170 Eigenvalues --- 0.17998 0.19718 0.20561 0.22040 0.22116 Eigenvalues --- 0.22639 0.23081 0.23280 0.23913 0.24093 Eigenvalues --- 0.24264 0.24636 0.24753 0.25010 0.25062 Eigenvalues --- 0.25142 0.25895 0.26414 0.27332 0.27953 Eigenvalues --- 0.28937 0.29495 0.29965 0.30615 0.31805 Eigenvalues --- 0.33245 0.33753 0.34047 0.34825 0.34978 Eigenvalues --- 0.35039 0.35070 0.35340 0.35447 0.35814 Eigenvalues --- 0.35935 0.35944 0.35986 0.36053 0.36094 Eigenvalues --- 0.36175 0.36390 0.36507 0.36580 0.36695 Eigenvalues --- 0.37308 0.41579 0.42291 0.43003 0.43493 Eigenvalues --- 0.43704 0.44821 0.46147 0.46281 0.47070 Eigenvalues --- 0.47232 0.47490 0.48156 0.48371 0.48578 Eigenvalues --- 0.48675 0.49941 0.50530 0.50924 0.52719 Eigenvalues --- 0.53588 0.53816 0.56246 0.57499 0.61695 Eigenvalues --- 0.64683 0.65528 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.97490492D-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= 1.26698558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 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0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.231534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570521 2.601823 2 9 0 -3.556453 -0.945742 1.733663 3 9 0 -6.924679 -0.955652 -1.506375 4 8 0 -0.782366 0.315533 -1.214391 5 7 0 -2.183178 1.986170 0.810086 6 7 0 1.563173 -1.044160 0.236816 7 7 0 -1.974610 2.727565 -0.298801 8 7 0 -3.796958 3.457343 0.804327 9 7 0 8.658692 0.774904 -1.744822 10 6 0 -1.502784 -0.184668 -0.115633 11 6 0 -0.864159 -1.546708 0.272602 12 6 0 -1.375810 0.813211 1.054984 13 6 0 -2.968340 -0.395541 -0.486548 14 6 0 -0.773677 -2.474260 -0.935791 15 6 0 0.491471 -1.365352 0.888593 16 6 0 -3.929329 -0.768449 0.445792 17 6 0 -3.407586 -0.220047 -1.795905 18 6 0 2.655853 -0.935379 1.065368 19 6 0 -5.260858 -0.963145 0.138702 20 6 0 -4.734914 -0.405268 -2.157407 21 6 0 -3.278550 2.424602 1.443619 22 6 0 2.396175 -1.184074 2.385801 23 6 0 -5.638406 -0.773933 -1.178597 24 6 0 3.952381 -0.572937 0.483679 25 6 0 -2.967395 3.596912 -0.254049 26 6 0 5.120586 -0.540786 1.252540 27 6 0 4.028777 -0.250248 -0.875025 28 6 0 6.331268 -0.193789 0.685547 29 6 0 5.234899 0.097426 -1.453348 30 6 0 6.394911 0.127978 -0.674323 31 6 0 7.643799 0.485067 -1.264960 32 1 0 -1.519389 -1.987158 1.024914 33 1 0 -0.332460 1.112523 1.137368 34 1 0 -1.699278 0.378656 1.995714 35 1 0 -0.097713 -2.051144 -1.674380 36 1 0 -1.754216 -2.608786 -1.389370 37 1 0 -0.395099 -3.448630 -0.632391 38 1 0 -1.020616 1.253149 -1.304482 39 1 0 -2.679146 0.062804 -2.540889 40 1 0 -5.972219 -1.247807 0.898238 41 1 0 -5.068750 -0.268255 -3.174899 42 1 0 -3.646961 1.972256 2.349082 43 1 0 3.070680 -1.162185 3.224198 44 1 0 -3.088496 4.355631 -1.008799 45 1 0 5.089023 -0.794135 2.302668 46 1 0 3.126095 -0.275624 -1.466790 47 1 0 7.228945 -0.172692 1.286103 48 1 0 5.285596 0.346160 -2.503474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522108 4.239976 6.279265 0.000000 5 N 4.942347 3.366748 6.041700 2.975199 0.000000 6 N 2.557715 5.334867 8.665459 3.075113 4.852493 7 N 5.854587 4.486237 6.287090 2.842121 1.350110 8 N 7.009114 4.506514 5.881879 4.799370 2.183728 9 N 9.329629 12.816795 15.680980 9.467099 11.204502 10 C 3.788363 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343816 2.384487 3.809190 12 C 3.545006 2.882659 6.362341 2.397899 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953958 4.148034 6.361333 2.803683 4.993016 15 C 1.743805 4.156429 7.804037 2.978351 4.288660 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196506 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248157 9.919721 4.310850 5.658342 19 C 6.518449 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586541 21 C 5.786248 3.394198 5.781249 4.212377 1.339189 22 C 1.710787 5.992985 10.103442 5.031236 5.788247 23 C 7.460360 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621288 11.064231 5.107901 6.655873 25 C 6.973546 4.993366 6.160703 4.057592 2.083716 26 C 4.694502 8.699797 12.364147 6.454756 7.741204 27 C 4.962211 8.051377 10.994289 4.856169 6.813923 28 C 6.065377 9.971509 13.457529 7.380580 8.789967 29 C 6.276753 9.409203 12.205209 6.025957 7.982378 30 C 6.749415 10.294703 13.389475 7.200011 8.901683 31 C 8.172471 11.682662 14.641533 8.428022 10.155225 32 H 2.789561 2.395099 6.057110 3.295463 4.034118 33 H 3.240587 3.871195 7.397572 2.523565 2.072565 34 H 3.183495 2.296040 6.430382 3.339085 2.055231 35 H 4.384612 4.979915 6.916343 2.506292 5.178961 36 H 4.821517 3.970781 5.429570 3.086543 5.112263 37 H 3.909504 4.675127 7.043735 3.828528 5.900425 38 H 5.132741 4.527242 6.306942 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895428 40 H 6.936098 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749472 5.411937 42 H 5.647367 2.983563 5.846421 4.863021 2.123997 43 H 2.443171 6.796134 11.060207 6.060585 6.583548 44 H 7.927252 5.987039 6.570663 4.656489 3.121263 45 H 4.424296 8.665507 12.604124 6.933562 7.927345 46 H 4.889410 7.439650 10.073830 3.960965 6.203890 47 H 6.763423 10.822325 14.447700 8.406660 9.668264 48 H 7.096960 9.889599 12.319892 6.203454 8.333780 6 7 8 9 10 6 N 0.000000 7 N 5.198914 0.000000 8 N 7.022578 2.251759 0.000000 9 N 7.588299 10.907382 12.993724 0.000000 10 C 3.203598 2.955888 4.401568 10.335890 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571673 2.419928 3.593915 10.417850 1.543447 13 C 4.634498 3.282764 4.147008 11.753343 1.526402 14 C 2.980111 5.376521 6.881289 10.009055 2.538993 15 C 1.294806 4.923762 6.454154 8.844155 2.525774 16 C 5.503386 4.073998 4.243040 12.870081 2.558147 17 C 5.433191 3.603215 4.520621 12.107337 2.540244 18 C 1.375602 6.059646 7.810437 6.845168 4.387777 19 C 6.825217 4.961066 4.703910 14.153528 3.846275 20 C 6.768042 4.570376 4.956954 13.451830 3.829383 21 C 6.077085 2.197288 1.320604 12.465368 3.520355 22 C 2.309027 6.450719 7.899286 7.753629 4.738974 23 C 7.344328 5.143727 5.022610 14.391891 4.310510 24 C 2.447715 6.828969 8.740608 5.378871 5.501704 25 C 6.504348 1.320374 1.351967 12.056203 4.057658 26 C 3.733667 7.964332 9.783073 4.820105 6.772573 27 C 2.818810 6.726073 8.820917 4.821162 5.583829 28 C 4.864075 8.859507 10.766886 3.501709 7.874918 29 C 4.200172 7.760647 9.897504 3.502326 6.874986 30 C 5.054679 8.771987 10.823367 2.586346 7.923602 31 C 6.447316 9.923510 12.000304 1.159432 9.242806 32 H 3.318514 4.918137 5.905808 10.903842 2.133095 33 H 3.009270 2.714332 4.196646 9.447848 2.149971 34 H 3.970103 3.295145 3.911263 11.019808 2.194022 35 H 2.724927 5.315169 7.083207 9.201420 2.808496 36 H 4.012182 5.451106 6.766315 10.954650 2.749904 37 H 3.220532 6.383692 7.831300 10.052207 3.485320 38 H 3.785393 2.023710 4.124757 9.701115 1.926958 39 H 5.190211 3.553067 4.895188 11.388037 2.706831 40 H 7.567105 5.763451 5.184497 15.004689 4.704684 41 H 7.498282 5.178858 5.597479 13.841097 4.699171 42 H 6.380120 3.221573 2.148081 13.023932 3.914669 43 H 3.348277 7.279879 8.623241 7.724594 5.746876 44 H 7.235145 2.096529 2.143890 12.302835 4.891476 45 H 4.094127 8.310531 9.963973 5.620195 7.047805 46 H 2.436318 6.033286 8.186677 5.638310 4.822905 47 H 5.827644 9.779000 11.618081 3.482617 8.843534 48 H 4.826864 7.952501 10.154496 3.483841 7.215654 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844047 4.482837 17 C 3.536633 3.650111 1.392175 3.571939 4.870410 18 C 3.659602 4.394539 5.859302 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814928 20 C 4.710688 4.804970 2.431594 4.632977 6.124947 21 C 4.792897 2.523497 3.431470 5.994566 5.374464 22 C 3.902165 4.470805 6.135976 4.769226 2.429484 23 C 5.049415 5.067310 2.784127 5.159035 6.496032 24 C 4.918520 5.535107 6.990650 5.288246 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155765 26 C 6.147302 6.638937 8.275038 6.577952 4.716044 27 C 5.190248 5.836560 7.009399 5.292777 4.106865 28 C 7.333150 7.781361 9.375352 7.636068 5.959616 29 C 6.548327 7.106726 8.274712 6.556251 5.488581 30 C 7.509683 7.990253 9.379755 7.630771 6.286760 31 C 8.881303 9.318968 10.677026 8.928598 7.695300 32 H 1.090549 2.804209 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715431 1.085561 2.893359 4.193994 3.011090 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555818 4.884034 40 H 5.154904 5.039776 3.415740 5.647361 6.464766 41 H 5.585542 5.718329 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756034 6.230381 5.513554 43 H 4.933836 5.327190 7.129317 5.814304 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777488 8.535790 6.905193 4.843902 46 H 4.534673 5.273713 6.173929 4.508235 3.698186 47 H 8.271242 8.664134 10.352612 8.618352 6.853759 48 H 7.007783 7.566709 8.529101 6.864925 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742691 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183938 6.830057 4.136325 4.805887 22 C 6.629357 7.218010 1.368512 7.983008 8.491156 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712986 1.466531 9.227949 9.081440 25 C 4.524541 4.140081 7.341896 5.119409 4.771199 26 C 9.088654 9.062318 2.503127 10.449564 10.429621 27 C 8.083596 7.493226 2.473752 9.371936 8.858376 28 C 10.279473 10.050054 3.768673 11.630491 11.427489 29 C 9.398912 8.655096 3.749946 10.668662 10.007277 30 C 10.423443 9.872590 4.258851 11.734927 11.240859 31 C 11.765851 11.086577 5.685746 13.061307 12.442737 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117499 4.453789 3.623411 5.440114 5.704458 34 H 2.948090 4.201564 4.643210 4.234829 5.203657 35 H 4.563082 3.784567 4.041444 5.579343 4.944276 36 H 3.389067 2.933424 5.317399 4.164093 3.785490 37 H 4.564716 4.566464 4.301990 5.517955 5.515590 38 H 3.951067 2.847706 4.891040 4.997438 4.156181 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348688 4.695148 7.058876 4.013356 5.210059 43 H 7.541531 8.249667 2.209994 8.886756 9.511147 44 H 5.392497 4.653835 8.080501 5.858779 5.166832 45 H 9.207569 9.450939 2.733346 10.575034 10.795982 46 H 7.326653 6.542201 2.658614 8.566870 7.892352 47 H 11.205718 11.074151 4.641507 12.567280 12.451738 48 H 9.739371 8.740290 4.614599 10.950939 10.054602 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761887 8.799298 0.000000 24 C 7.886259 2.532456 9.735849 0.000000 25 C 2.086434 7.654706 5.205130 8.112655 0.000000 26 C 8.909294 3.020019 11.032710 1.398887 9.209006 27 C 8.119603 3.764360 9.686115 1.398585 8.008288 28 C 9.988956 4.399600 12.127848 2.417355 10.085504 29 C 9.289079 4.943649 10.911623 2.417915 8.997908 30 C 10.165432 5.203435 12.077601 2.792527 9.993143 31 C 11.419102 6.606939 13.342020 4.219440 11.104186 32 H 4.767975 4.222393 4.826352 5.677432 5.908833 33 H 3.239565 3.778677 6.088963 4.650586 3.879576 34 H 2.642878 4.400799 5.188587 5.927313 4.126346 35 H 6.314423 4.843176 5.707569 4.821366 6.492530 36 H 5.973643 5.788563 4.300935 6.341785 6.424285 37 H 6.864325 4.693496 5.911397 5.330648 7.509961 38 H 3.744680 5.588624 5.044689 5.591316 3.222822 39 H 4.670512 7.182330 3.363508 7.316374 4.219318 40 H 4.586925 8.499819 2.156208 9.956153 5.816188 41 H 5.637996 9.353353 2.136689 9.739549 5.280774 42 H 1.077129 6.817864 4.894071 8.228471 3.142867 43 H 7.506546 1.076265 9.766449 2.938547 8.438339 44 H 3.127194 8.502544 5.730907 8.723085 1.077017 45 H 9.006359 2.722204 11.278180 2.156294 9.524913 46 H 7.535328 4.024987 8.783384 2.139035 7.321058 47 H 10.824888 5.058448 13.115066 3.397051 10.979405 48 H 9.656296 5.881784 11.060909 3.397835 9.150910 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490507 8.366443 33 H 5.699334 4.992721 6.805576 6.223964 7.036269 34 H 6.921577 6.437956 8.156832 7.749706 8.526890 35 H 6.170792 4.572757 7.095831 5.753430 6.921188 36 H 7.649785 6.266598 8.689795 7.495025 8.626091 37 H 6.513931 5.464357 7.587817 6.704130 7.674511 38 H 6.889915 5.285925 7.752680 6.363123 7.526829 39 H 8.694265 6.918767 9.574095 7.988495 9.264277 40 H 11.120959 10.205856 12.350384 11.529922 12.542394 41 H 11.113012 9.383748 12.036153 10.452877 11.739906 42 H 9.186276 8.616922 10.345248 9.841794 10.648077 43 H 2.911303 4.307343 4.244287 5.305648 5.283323 44 H 9.822299 8.478655 10.597168 9.359959 10.388451 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353777 3.321065 0.000000 34 H 9.896283 2.563570 1.772995 0.000000 35 H 8.156653 3.051466 4.239083 4.683858 0.000000 36 H 9.894952 2.504063 4.717408 4.515154 1.770931 37 H 8.972067 2.479232 4.892861 4.822441 1.768374 38 H 8.698482 4.021748 2.540860 3.480893 3.450641 39 H 10.410067 4.273445 4.487585 4.651954 3.447232 40 H 13.895259 4.515571 6.118433 4.701899 6.463245 41 H 12.877276 5.761165 6.552452 6.205407 5.490124 42 H 11.947983 4.685824 3.632259 2.541239 6.706203 43 H 6.616600 5.156178 4.594619 5.160995 5.901273 44 H 11.411793 6.843176 4.766499 5.174297 7.101728 45 H 4.570690 6.835721 5.863937 6.895701 6.655765 46 H 4.585742 5.542424 4.546449 5.975052 3.686258 47 H 2.666960 8.938337 7.671294 8.973333 8.122373 48 H 2.667270 8.012598 6.738368 8.308563 5.951006 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052684 4.603195 2.386702 0.000000 40 H 4.987681 6.187949 5.968679 4.938585 0.000000 41 H 4.433095 6.198560 4.711742 2.494348 4.285583 42 H 6.208418 6.989263 4.556680 5.338023 4.228543 43 H 6.830614 5.666810 6.563650 8.233914 9.337636 44 H 7.101284 8.264536 3.740180 4.576377 6.584160 45 H 7.984611 6.762877 7.384483 9.194500 11.159271 46 H 5.409905 4.812795 4.422522 5.913463 9.450810 47 H 9.684518 8.516950 8.763527 10.624104 13.250549 48 H 7.715691 7.083197 6.482941 7.969869 11.868057 41 42 43 44 45 41 H 0.000000 42 H 6.128274 0.000000 43 H 10.392203 7.464399 0.000000 44 H 5.476652 4.155445 9.289780 0.000000 45 H 11.552516 9.163651 2.249086 10.215562 0.000000 46 H 8.370972 8.092474 4.774351 7.763982 4.281442 47 H 13.082162 11.136250 4.693238 11.498777 2.449257 48 H 10.394267 10.294759 6.323542 9.404006 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898400 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258010791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859801844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1517 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2308 1741. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003341 -0.000002067 2 9 0.000000385 -0.000003551 -0.000000850 3 9 0.000000183 -0.000000193 -0.000000676 4 8 -0.000000261 0.000001389 0.000000613 5 7 -0.000000540 -0.000001901 0.000002942 6 7 0.000000380 0.000000186 -0.000001349 7 7 -0.000000905 -0.000000170 0.000004025 8 7 -0.000001111 -0.000002300 0.000005172 9 7 -0.000000415 0.000005180 0.000000586 10 6 0.000000014 -0.000000365 0.000000060 11 6 0.000000463 -0.000000620 -0.000001870 12 6 -0.000000175 -0.000001926 0.000001365 13 6 0.000000088 -0.000000265 -0.000000297 14 6 0.000000721 0.000001017 -0.000003224 15 6 0.000000454 -0.000001047 -0.000001792 16 6 0.000000228 -0.000001881 -0.000000681 17 6 -0.000000070 0.000001357 0.000000132 18 6 0.000000412 -0.000000589 -0.000001406 19 6 0.000000299 -0.000001918 -0.000000772 20 6 -0.000000039 0.000001412 -0.000000069 21 6 -0.000000774 -0.000003016 0.000003657 22 6 0.000000546 -0.000002472 -0.000001668 23 6 0.000000130 -0.000000221 -0.000000589 24 6 0.000000269 0.000000617 -0.000000866 25 6 -0.000001265 -0.000000708 0.000005288 26 6 0.000000049 -0.000000053 -0.000001017 27 6 -0.000000099 0.000002451 -0.000000386 28 6 0.000000015 0.000001049 -0.000000260 29 6 -0.000000373 0.000003661 -0.000000229 30 6 -0.000000137 0.000002995 -0.000000165 31 6 -0.000000030 0.000004317 0.000000157 32 1 0.000000732 -0.000001914 -0.000002499 33 1 -0.000000335 -0.000001661 0.000001713 34 1 -0.000000033 -0.000003301 0.000000728 35 1 0.000000509 0.000002240 -0.000002665 36 1 0.000000739 0.000001332 -0.000003300 37 1 0.000001039 0.000000742 -0.000004566 38 1 -0.000000546 0.000001479 0.000001918 39 1 -0.000000239 0.000002613 0.000000421 40 1 0.000000432 -0.000003188 -0.000001147 41 1 -0.000000178 0.000002699 0.000000124 42 1 -0.000000526 -0.000004412 0.000003120 43 1 0.000000567 -0.000003413 -0.000001674 44 1 -0.000001511 0.000000378 0.000006312 45 1 0.000000416 -0.000001462 -0.000001351 46 1 -0.000000005 0.000003015 -0.000000465 47 1 0.000000172 0.000000614 -0.000000601 48 1 -0.000000289 0.000005147 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006312 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000046 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= 2.09D-11 DEPred=-7.23D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00116 0.00233 0.00317 0.00358 0.00630 Eigenvalues --- 0.00787 0.00982 0.01406 0.01497 0.01596 Eigenvalues --- 0.01708 0.01879 0.01961 0.02119 0.02125 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02237 Eigenvalues --- 0.02239 0.02250 0.02257 0.02285 0.02295 Eigenvalues --- 0.02301 0.02317 0.02322 0.02334 0.02481 Eigenvalues --- 0.02530 0.02560 0.03228 0.03473 0.04068 Eigenvalues --- 0.04947 0.05209 0.05354 0.05549 0.05672 Eigenvalues --- 0.05754 0.05901 0.06003 0.06362 0.06623 Eigenvalues --- 0.07745 0.08175 0.08651 0.09295 0.12454 Eigenvalues --- 0.14939 0.15379 0.15587 0.15916 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16011 0.16013 Eigenvalues --- 0.16032 0.16061 0.16110 0.16816 0.17182 Eigenvalues --- 0.18023 0.19778 0.20640 0.22047 0.22115 Eigenvalues --- 0.22639 0.23088 0.23287 0.23927 0.24099 Eigenvalues --- 0.24259 0.24624 0.24753 0.25014 0.25064 Eigenvalues --- 0.25136 0.25901 0.26414 0.27339 0.27981 Eigenvalues --- 0.28947 0.29484 0.29968 0.30640 0.31850 Eigenvalues --- 0.33262 0.33752 0.34076 0.34824 0.34979 Eigenvalues --- 0.35038 0.35074 0.35347 0.35445 0.35815 Eigenvalues --- 0.35935 0.35944 0.35989 0.36053 0.36096 Eigenvalues --- 0.36179 0.36390 0.36507 0.36578 0.36702 Eigenvalues --- 0.37313 0.41567 0.42283 0.43004 0.43508 Eigenvalues --- 0.43740 0.44886 0.46157 0.46379 0.47111 Eigenvalues --- 0.47241 0.47486 0.48157 0.48373 0.48586 Eigenvalues --- 0.48678 0.49998 0.50537 0.50907 0.52724 Eigenvalues --- 0.53585 0.53827 0.56256 0.57479 0.61714 Eigenvalues --- 0.64698 0.65530 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.56998638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32935 0.67065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 -0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 -0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 0.00000 1.79012 A8 1.79141 -0.00000 -0.00000 0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 -0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 -0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 -0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 -0.00000 0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 -0.00000 0.00000 -0.00000 1.98672 A37 2.11757 0.00000 -0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 -0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 -0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 -0.00000 0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 -0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 -0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 -0.00000 0.00000 -0.00000 2.11373 A50 2.12532 0.00000 -0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 -0.00000 0.00000 0.00000 2.09344 A54 1.92634 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0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 0.00000 2.07303 A74 2.10158 -0.00000 -0.00000 0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 0.00000 2.09063 A76 2.10029 0.00000 -0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 0.00000 2.09045 A79 2.10088 0.00000 -0.00000 0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 0.00000 2.09185 A81 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 -0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 -0.00000 -0.00000 0.00000 0.00000 3.02634 D9 0.01482 -0.00000 -0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 -0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 0.00000 0.00000 1.06231 D12 3.13015 0.00000 -0.00000 0.00000 0.00000 3.13015 D13 1.96865 -0.00000 -0.00000 0.00000 0.00000 1.96866 D14 -2.23947 0.00000 -0.00000 0.00000 0.00000 -2.23947 D15 -0.17163 0.00000 -0.00000 0.00000 0.00000 -0.17163 D16 -0.02124 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12625 0.00000 0.00000 -0.00000 0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00000 -0.00000 -3.01556 D19 0.13193 0.00000 0.00000 -0.00000 -0.00000 0.13193 D20 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D21 3.13062 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13845 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 -0.00000 -0.00000 0.00000 0.00000 3.13216 D26 0.01731 0.00000 0.00000 -0.00000 0.00000 0.01731 D27 -3.13049 0.00000 -0.00000 0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D30 -0.92047 -0.00000 -0.00000 0.00000 -0.00000 -0.92047 D31 1.23290 0.00000 -0.00000 0.00000 -0.00000 1.23290 D32 -3.00053 -0.00000 -0.00000 0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 -0.00000 0.00000 -0.00000 -2.98168 D34 -0.82831 -0.00000 -0.00000 0.00000 -0.00000 -0.82831 D35 1.22144 -0.00000 -0.00000 0.00000 -0.00000 1.22144 D36 1.17438 -0.00000 -0.00000 0.00000 -0.00000 1.17438 D37 -2.95543 -0.00000 -0.00000 0.00000 -0.00000 -2.95544 D38 -0.90568 -0.00000 -0.00000 0.00000 -0.00000 -0.90568 D39 1.28834 -0.00000 -0.00000 0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 -0.00000 0.00000 -0.00000 -0.79386 D41 -2.89777 -0.00000 -0.00000 0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 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-3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000023 0.000004 NO Predicted change in Energy=-1.672982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570507 2.601821 2 9 0 -3.556455 -0.945758 1.733658 3 9 0 -6.924676 -0.955655 -1.506386 4 8 0 -0.782368 0.315547 -1.214384 5 7 0 -2.183189 1.986168 0.810099 6 7 0 1.563176 -1.044157 0.236812 7 7 0 -1.974623 2.727569 -0.298785 8 7 0 -3.796974 3.457336 0.804345 9 7 0 8.658705 0.774872 -1.744828 10 6 0 -1.502786 -0.184662 -0.115630 11 6 0 -0.864156 -1.546702 0.272598 12 6 0 -1.375818 0.813210 1.054992 13 6 0 -2.968341 -0.395538 -0.486549 14 6 0 -0.773672 -2.474248 -0.935799 15 6 0 0.491473 -1.365345 0.888589 16 6 0 -3.929329 -0.768456 0.445787 17 6 0 -3.407586 -0.220036 -1.795905 18 6 0 2.655855 -0.935373 1.065365 19 6 0 -5.260857 -0.963155 0.138693 20 6 0 -4.734912 -0.405258 -2.157411 21 6 0 -3.278563 2.424594 1.443633 22 6 0 2.396176 -1.184062 2.385799 23 6 0 -5.638404 -0.773934 -1.178604 24 6 0 3.952385 -0.572936 0.483675 25 6 0 -2.967410 3.596913 -0.254030 26 6 0 5.120583 -0.540752 1.252545 27 6 0 4.028790 -0.250288 -0.875037 28 6 0 6.331268 -0.193763 0.685552 29 6 0 5.234915 0.097378 -1.453361 30 6 0 6.394920 0.127963 -0.674328 31 6 0 7.643810 0.485042 -1.264966 32 1 0 -1.519385 -1.987158 1.024909 33 1 0 -0.332470 1.112526 1.137382 34 1 0 -1.699287 0.378649 1.995719 35 1 0 -0.097710 -2.051127 -1.674386 36 1 0 -1.754211 -2.608775 -1.389378 37 1 0 -0.395090 -3.448619 -0.632404 38 1 0 -1.020621 1.253163 -1.304471 39 1 0 -2.679145 0.062823 -2.540886 40 1 0 -5.972219 -1.247824 0.898227 41 1 0 -5.068747 -0.268239 -3.174902 42 1 0 -3.646974 1.972243 2.349094 43 1 0 3.070680 -1.162171 3.224197 44 1 0 -3.088512 4.355635 -1.008776 45 1 0 5.089014 -0.794066 2.302681 46 1 0 3.126113 -0.275689 -1.466809 47 1 0 7.228939 -0.172640 1.286115 48 1 0 5.285618 0.346080 -2.503494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522101 4.239976 6.279265 0.000000 5 N 4.942336 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665461 3.075117 4.852503 7 N 5.854577 4.486239 6.287087 2.842120 1.350110 8 N 7.009104 4.506518 5.881878 4.799371 2.183729 9 N 9.329630 12.816808 15.680987 9.467112 11.204533 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544996 2.882661 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148031 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208518 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248161 9.919723 4.310851 5.658349 19 C 6.518449 2.334353 2.339794 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586537 21 C 5.786239 3.394202 5.781248 4.212378 1.339189 22 C 1.710787 5.992987 10.103443 5.031231 5.788244 23 C 7.460360 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621295 11.064234 5.107905 6.655887 25 C 6.973536 4.993369 6.160700 4.057592 2.083716 26 C 4.694501 8.699798 12.364147 6.454752 7.741200 27 C 4.962212 8.051392 10.994297 4.856188 6.813964 28 C 6.065377 9.971513 13.457530 7.380580 8.789971 29 C 6.276754 9.409219 12.205218 6.025977 7.982421 30 C 6.749416 10.294714 13.389480 7.200021 8.901708 31 C 8.172472 11.682673 14.641539 8.428034 10.155254 32 H 2.789561 2.395098 6.057114 3.295463 4.034117 33 H 3.240574 3.871196 7.397572 2.523566 2.072565 34 H 3.183487 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979912 6.916340 2.506292 5.178961 36 H 4.821520 3.970776 5.429568 3.086545 5.112262 37 H 3.909511 4.675124 7.043735 3.828528 5.900425 38 H 5.132732 4.527243 6.306941 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895424 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749472 5.411933 42 H 5.647360 2.983569 5.846421 4.863022 2.123997 43 H 2.443171 6.796136 11.060208 6.060580 6.583544 44 H 7.927241 5.987042 6.570659 4.656489 3.121263 45 H 4.424295 8.665503 12.604121 6.933550 7.927323 46 H 4.889412 7.439671 10.073842 3.960998 6.203950 47 H 6.763422 10.822326 14.447699 8.406656 9.668258 48 H 7.096962 9.889618 12.319903 6.203482 8.333839 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588300 10.907416 12.993761 0.000000 10 C 3.203603 2.955887 4.401569 10.335902 0.000000 11 C 2.479068 4.452978 5.824480 10.007227 1.553615 12 C 3.571683 2.419928 3.593915 10.417874 1.543447 13 C 4.634502 3.282763 4.147009 11.753353 1.526402 14 C 2.980107 5.376521 6.881290 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844156 2.525774 16 C 5.503390 4.073998 4.243042 12.870092 2.558148 17 C 5.433193 3.603211 4.520619 12.107346 2.540244 18 C 1.375602 6.059651 7.810444 6.845168 4.387780 19 C 6.825220 4.961065 4.703912 14.153537 3.846275 20 C 6.768044 4.570372 4.956951 13.451837 3.829383 21 C 6.077095 2.197288 1.320604 12.465401 3.520356 22 C 2.309027 6.450715 7.899283 7.753629 4.738971 23 C 7.344330 5.143724 5.022609 14.391898 4.310510 24 C 2.447715 6.828982 8.740623 5.378872 5.501710 25 C 6.504358 1.320374 1.351967 12.056241 4.057658 26 C 3.733668 7.964326 9.783068 4.820105 6.772571 27 C 2.818810 6.726118 8.820963 4.821162 5.583846 28 C 4.864076 8.859510 10.766890 3.501709 7.874920 29 C 4.200173 7.760695 9.897554 3.502327 6.875004 30 C 5.054680 8.772014 10.823396 2.586346 7.923612 31 C 6.447316 9.923541 12.000338 1.159432 9.242818 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009282 2.714333 4.196646 9.447876 2.149971 34 H 3.970113 3.295145 3.911263 11.019832 2.194021 35 H 2.724924 5.315169 7.083207 9.201414 2.808496 36 H 4.012179 5.451105 6.766314 10.954644 2.749904 37 H 3.220525 6.383692 7.831301 10.052192 3.485320 38 H 3.785398 2.023709 4.124757 9.701135 1.926958 39 H 5.190212 3.553061 4.895184 11.388045 2.706831 40 H 7.567108 5.763451 5.184499 15.004698 4.704684 41 H 7.498283 5.178853 5.597474 13.841103 4.699171 42 H 6.380130 3.221573 2.148080 13.023963 3.914671 43 H 3.348277 7.279874 8.623237 7.724595 5.746874 44 H 7.235154 2.096529 2.143890 12.302876 4.891476 45 H 4.094129 8.310506 9.963946 5.620195 7.047796 46 H 2.436317 6.033353 8.186743 5.638310 4.822932 47 H 5.827645 9.778991 11.618072 3.482617 8.843532 48 H 4.826863 7.952567 10.154565 3.483842 7.215678 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394546 5.859304 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431470 5.994566 5.374466 22 C 3.902165 4.470803 6.135975 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159035 6.496033 24 C 4.918521 5.535120 6.990655 5.288243 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147304 6.638936 8.275037 6.577956 4.716045 27 C 5.190248 5.836594 7.009412 5.292763 4.106865 28 C 7.333151 7.781365 9.375353 7.636070 5.959616 29 C 6.548328 7.106760 8.274726 6.556237 5.488581 30 C 7.509684 7.990274 9.379764 7.630765 6.286761 31 C 8.881305 9.318990 10.677036 8.928592 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897702 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464767 41 H 5.585544 5.718327 3.413964 5.322380 6.973639 42 H 4.943570 2.859406 3.756035 6.230382 5.513557 43 H 4.933836 5.327187 7.129315 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334662 6.777471 8.535784 6.905205 4.843903 46 H 4.534674 5.273762 6.173949 4.508211 3.698186 47 H 8.271243 8.664131 10.352611 8.618358 6.853760 48 H 7.007784 7.566754 8.529121 6.864905 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742692 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408044 4.183936 6.830065 4.136327 4.805885 22 C 6.629358 7.218008 1.368512 7.983010 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712989 1.466531 9.227953 9.081442 25 C 4.524542 4.140077 7.341902 5.119409 4.771195 26 C 9.088654 9.062316 2.503127 10.449565 10.429619 27 C 8.083609 7.493237 2.473752 9.371946 8.858385 28 C 10.279475 10.050054 3.768673 11.630493 11.427489 29 C 9.398925 8.655108 3.749947 10.668674 10.007286 30 C 10.423452 9.872596 4.258852 11.734934 11.240864 31 C 11.765861 11.086585 5.685746 13.061316 12.442743 32 H 2.761965 3.826880 4.305870 3.979017 4.792618 33 H 4.117499 4.453789 3.623419 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563079 3.784566 4.041443 5.579340 4.944274 36 H 3.389063 2.933426 5.317398 4.164089 3.785491 37 H 4.564714 4.566466 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348691 4.695147 7.058884 4.013359 5.210058 43 H 7.541532 8.249665 2.209994 8.886758 9.511146 44 H 5.392498 4.653831 8.080506 5.858779 5.166827 45 H 9.207564 9.450933 2.733346 10.575031 10.795977 46 H 7.326672 6.542219 2.658614 8.566885 7.892366 47 H 11.205718 11.074148 4.641507 12.567280 12.451736 48 H 9.739389 8.740306 4.614599 10.950954 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761886 8.799298 0.000000 24 C 7.886274 2.532456 9.735852 0.000000 25 C 2.086434 7.654702 5.205127 8.112670 0.000000 26 C 8.909290 3.020018 11.032709 1.398887 9.209000 27 C 8.119645 3.764361 9.686124 1.398585 8.008334 28 C 9.988960 4.399599 12.127849 2.417356 10.085507 29 C 9.289123 4.943650 10.911633 2.417915 8.997959 30 C 10.165458 5.203435 12.077607 2.792527 9.993172 31 C 11.419133 6.606939 13.342027 4.219441 11.104220 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239564 3.778673 6.088962 4.650602 3.879576 34 H 2.642877 4.400801 5.188585 5.927326 4.126346 35 H 6.314424 4.843178 5.707567 4.821363 6.492530 36 H 5.973642 5.788565 4.300933 6.341782 6.424285 37 H 6.864326 4.693499 5.911397 5.330640 7.509961 38 H 3.744680 5.588618 5.044689 5.591323 3.222822 39 H 4.670509 7.182328 3.363508 7.316376 4.219313 40 H 4.586927 8.499822 2.156208 9.956158 5.816188 41 H 5.637993 9.353352 2.136689 9.739551 5.280768 42 H 1.077129 6.817864 4.894071 8.228486 3.142867 43 H 7.506543 1.076265 9.766449 2.938547 8.438334 44 H 3.127194 8.502539 5.730904 8.723099 1.077017 45 H 9.006336 2.722202 11.278176 2.156294 9.524885 46 H 7.535388 4.024989 8.783398 2.139035 7.321127 47 H 10.824881 5.058447 13.115065 3.397051 10.979395 48 H 9.656357 5.881785 11.060923 3.397835 9.150982 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490505 8.366443 33 H 5.699331 4.992762 6.805581 6.224005 7.036293 34 H 6.921578 6.437987 8.156838 7.749737 8.526910 35 H 6.170797 4.572743 7.095834 5.753417 6.921184 36 H 7.649789 6.266586 8.689797 7.495014 8.626086 37 H 6.513937 5.464330 7.587818 6.704104 7.674499 38 H 6.889909 5.285956 7.752680 6.363154 7.526845 39 H 8.694262 6.918778 9.574094 7.988507 9.264283 40 H 11.120960 10.205867 12.350387 11.529934 12.542401 41 H 11.113010 9.383756 12.036153 10.452885 11.739910 42 H 9.186273 8.616961 10.345252 9.841835 10.648102 43 H 2.911301 4.307345 4.244285 5.305650 5.283324 44 H 9.822292 8.478703 10.597170 9.360013 10.388482 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353804 3.321064 0.000000 34 H 9.896305 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972053 2.479232 4.892863 4.822441 1.768374 38 H 8.698501 4.021748 2.540861 3.480893 3.450642 39 H 10.410074 4.273448 4.487584 4.651951 3.447233 40 H 13.895267 4.515572 6.118433 4.701898 6.463242 41 H 12.877282 5.761168 6.552452 6.205404 5.490123 42 H 11.948011 4.685825 3.632258 2.541239 6.706204 43 H 6.616601 5.156178 4.594614 5.160996 5.901275 44 H 11.411830 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835723 5.863915 6.895689 6.655777 46 H 4.585742 5.542422 4.546509 5.975094 3.686232 47 H 2.666960 8.938338 7.671289 8.973332 8.122380 48 H 2.667270 8.012596 6.738421 8.308603 5.950986 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208417 6.989264 4.556681 5.338022 4.228547 43 H 6.830615 5.666813 6.563644 8.233910 9.337639 44 H 7.101283 8.264536 3.740180 4.576371 6.584160 45 H 7.984622 6.762897 7.384466 9.194493 11.159268 46 H 5.409885 4.812753 4.422572 5.913481 9.450825 47 H 9.684524 8.516958 8.763521 10.624101 13.250549 48 H 7.715673 7.083160 6.482986 7.969886 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392201 7.464398 0.000000 44 H 5.476644 4.155445 9.289774 0.000000 45 H 11.552511 9.163629 2.249081 10.215533 0.000000 46 H 8.370984 8.092528 4.774354 7.764053 4.281443 47 H 13.082159 11.136244 4.693235 11.498765 2.449257 48 H 10.394279 10.294814 6.323544 9.404083 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252979286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854770366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3400 3104. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000678 -0.000003326 -0.000002060 2 9 0.000000388 -0.000003530 -0.000000967 3 9 0.000000173 -0.000000194 -0.000000688 4 8 -0.000000213 0.000001426 0.000000604 5 7 -0.000000624 -0.000001849 0.000003018 6 7 0.000000341 0.000000184 -0.000001408 7 7 -0.000000977 -0.000000235 0.000004060 8 7 -0.000001110 -0.000002290 0.000005093 9 7 -0.000000424 0.000005209 0.000000598 10 6 0.000000036 -0.000000300 -0.000000046 11 6 0.000000493 -0.000000679 -0.000001903 12 6 -0.000000250 -0.000001847 0.000001359 13 6 0.000000054 -0.000000313 -0.000000171 14 6 0.000000705 0.000001018 -0.000003198 15 6 0.000000486 -0.000001053 -0.000001768 16 6 0.000000246 -0.000001910 -0.000000537 17 6 -0.000000096 0.000001349 0.000000032 18 6 0.000000286 -0.000000619 -0.000001275 19 6 0.000000305 -0.000001900 -0.000000820 20 6 -0.000000063 0.000001408 -0.000000092 21 6 -0.000000650 -0.000003110 0.000003677 22 6 0.000000524 -0.000002492 -0.000001671 23 6 0.000000138 -0.000000227 -0.000000523 24 6 0.000000124 0.000000609 -0.000000946 25 6 -0.000001224 -0.000000603 0.000005245 26 6 0.000000334 -0.000000049 -0.000000938 27 6 0.000000037 0.000002544 -0.000000570 28 6 0.000000127 0.000001136 -0.000000665 29 6 -0.000000105 0.000003707 -0.000000052 30 6 -0.000000192 0.000002983 -0.000000109 31 6 -0.000000298 0.000004208 0.000000276 32 1 0.000000675 -0.000001905 -0.000002475 33 1 -0.000000304 -0.000001681 0.000001682 34 1 -0.000000021 -0.000003301 0.000000785 35 1 0.000000527 0.000002267 -0.000002673 36 1 0.000000707 0.000001328 -0.000003318 37 1 0.000001047 0.000000733 -0.000004556 38 1 -0.000000535 0.000001421 0.000001932 39 1 -0.000000219 0.000002606 0.000000407 40 1 0.000000437 -0.000003176 -0.000001152 41 1 -0.000000165 0.000002693 0.000000127 42 1 -0.000000523 -0.000004413 0.000003116 43 1 0.000000569 -0.000003421 -0.000001676 44 1 -0.000001521 0.000000358 0.000006337 45 1 0.000000379 -0.000001521 -0.000001285 46 1 -0.000000061 0.000003031 -0.000000452 47 1 0.000000089 0.000000574 -0.000000619 48 1 -0.000000329 0.000005153 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006337 RMS 0.000001891 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 0.000000023 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= -2.73D-11 DEPred=-1.67D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00125 0.00241 0.00318 0.00365 0.00628 Eigenvalues --- 0.00784 0.00983 0.01397 0.01502 0.01595 Eigenvalues --- 0.01710 0.01880 0.01962 0.02119 0.02125 Eigenvalues --- 0.02180 0.02187 0.02197 0.02228 0.02237 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02297 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02481 Eigenvalues --- 0.02530 0.02560 0.03228 0.03463 0.04053 Eigenvalues --- 0.04948 0.05209 0.05337 0.05550 0.05672 Eigenvalues --- 0.05753 0.05902 0.06003 0.06352 0.06587 Eigenvalues --- 0.07742 0.08153 0.08595 0.09285 0.12421 Eigenvalues --- 0.14910 0.15385 0.15577 0.15926 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16013 Eigenvalues --- 0.16032 0.16062 0.16109 0.16819 0.17172 Eigenvalues --- 0.17997 0.19707 0.20619 0.22039 0.22120 Eigenvalues --- 0.22644 0.23051 0.23279 0.23903 0.24088 Eigenvalues --- 0.24287 0.24632 0.24754 0.25009 0.25063 Eigenvalues --- 0.25135 0.25889 0.26409 0.27333 0.27935 Eigenvalues --- 0.28932 0.29504 0.29992 0.30638 0.31829 Eigenvalues --- 0.33252 0.33755 0.34107 0.34822 0.34979 Eigenvalues --- 0.35039 0.35076 0.35351 0.35443 0.35821 Eigenvalues --- 0.35934 0.35944 0.35987 0.36054 0.36100 Eigenvalues --- 0.36183 0.36395 0.36509 0.36577 0.36699 Eigenvalues --- 0.37374 0.41548 0.42281 0.43006 0.43494 Eigenvalues --- 0.43769 0.44852 0.46148 0.46322 0.47067 Eigenvalues --- 0.47233 0.47494 0.48158 0.48393 0.48588 Eigenvalues --- 0.48685 0.49971 0.50532 0.51008 0.52714 Eigenvalues --- 0.53589 0.53846 0.56307 0.57503 0.61691 Eigenvalues --- 0.64695 0.65535 1.28393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.98836716D-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: 0.62972 0.37028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 -0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 0.00000 2.60836 R30 2.62311 0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 -0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 -0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 0.00000 1.55986 A2 1.86519 -0.00000 -0.00000 0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 0.00000 2.26874 A6 1.95399 -0.00000 -0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 -0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 -0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 -0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 -0.00000 1.94778 A17 1.85406 0.00000 -0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 -0.00000 0.00000 0.00000 1.89022 A25 1.95404 0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 -0.00000 0.00000 -0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 -0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 -0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 -0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 -0.00000 0.00000 0.00000 2.07524 A40 2.04805 0.00000 0.00000 -0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 -0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 -0.00000 -0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 -0.00000 0.00000 -0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 0.00000 2.06717 A52 2.12258 0.00000 -0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 -0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 -0.00000 0.00000 0.00000 1.92634 A55 2.14117 0.00000 -0.00000 0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 -0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 0.00000 2.10783 A59 2.25107 0.00000 -0.00000 0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 0.00000 2.06741 A61 2.08348 -0.00000 -0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 -0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 -0.00000 0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 -0.00000 0.00000 2.12306 A68 2.15595 0.00000 -0.00000 0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 -0.00000 0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A72 2.10858 -0.00000 -0.00000 0.00000 -0.00000 2.10858 A73 2.07303 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-3.14074 D115 3.13985 -0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.338079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570505 2.601824 2 9 0 -3.556456 -0.945756 1.733658 3 9 0 -6.924675 -0.955657 -1.506388 4 8 0 -0.782367 0.315546 -1.214383 5 7 0 -2.183189 1.986169 0.810097 6 7 0 1.563176 -1.044157 0.236815 7 7 0 -1.974621 2.727570 -0.298786 8 7 0 -3.796975 3.457336 0.804338 9 7 0 8.658702 0.774874 -1.744831 10 6 0 -1.502785 -0.184662 -0.115629 11 6 0 -0.864156 -1.546702 0.272602 12 6 0 -1.375818 0.813211 1.054993 13 6 0 -2.968340 -0.395539 -0.486549 14 6 0 -0.773672 -2.474250 -0.935794 15 6 0 0.491473 -1.365344 0.888592 16 6 0 -3.929329 -0.768456 0.445787 17 6 0 -3.407584 -0.220038 -1.795905 18 6 0 2.655856 -0.935373 1.065367 19 6 0 -5.260857 -0.963155 0.138693 20 6 0 -4.734910 -0.405261 -2.157412 21 6 0 -3.278565 2.424595 1.443628 22 6 0 2.396177 -1.184061 2.385801 23 6 0 -5.638403 -0.773935 -1.178606 24 6 0 3.952385 -0.572936 0.483676 25 6 0 -2.967409 3.596913 -0.254035 26 6 0 5.120586 -0.540766 1.252542 27 6 0 4.028786 -0.250275 -0.875033 28 6 0 6.331270 -0.193776 0.685548 29 6 0 5.234910 0.097392 -1.453358 30 6 0 6.394918 0.127964 -0.674329 31 6 0 7.643808 0.485044 -1.264968 32 1 0 -1.519385 -1.987157 1.024913 33 1 0 -0.332470 1.112527 1.137383 34 1 0 -1.699290 0.378651 1.995720 35 1 0 -0.097710 -2.051129 -1.674382 36 1 0 -1.754211 -2.608777 -1.389372 37 1 0 -0.395090 -3.448620 -0.632397 38 1 0 -1.020620 1.253161 -1.304471 39 1 0 -2.679143 0.062820 -2.540885 40 1 0 -5.972219 -1.247823 0.898226 41 1 0 -5.068744 -0.268242 -3.174903 42 1 0 -3.646978 1.972244 2.349088 43 1 0 3.070682 -1.162169 3.224198 44 1 0 -3.088510 4.355634 -1.008781 45 1 0 5.089020 -0.794092 2.302675 46 1 0 3.126107 -0.275665 -1.466802 47 1 0 7.228944 -0.172664 1.286107 48 1 0 5.285611 0.346105 -2.503489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522101 4.239976 6.279265 0.000000 5 N 4.942339 3.366751 6.041699 2.975198 0.000000 6 N 2.557715 5.334872 8.665460 3.075116 4.852503 7 N 5.854578 4.486241 6.287089 2.842120 1.350110 8 N 7.009107 4.506518 5.881876 4.799370 2.183729 9 N 9.329630 12.816807 15.680983 9.467108 11.204531 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.544998 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148030 6.361331 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248163 9.919722 4.310850 5.658350 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586537 21 C 5.786242 3.394202 5.781246 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031231 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621296 11.064233 5.107903 6.655888 25 C 6.973537 4.993370 6.160700 4.057591 2.083716 26 C 4.694501 8.699802 12.364147 6.454753 7.741208 27 C 4.962212 8.051389 10.994293 4.856182 6.813955 28 C 6.065377 9.971516 13.457530 7.380581 8.789977 29 C 6.276754 9.409216 12.205213 6.025970 7.982413 30 C 6.749416 10.294714 13.389478 7.200018 8.901707 31 C 8.172472 11.682673 14.641536 8.428031 10.155252 32 H 2.789562 2.395098 6.057114 3.295463 4.034117 33 H 3.240575 3.871196 7.397572 2.523567 2.072565 34 H 3.183491 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979911 6.916338 2.506293 5.178961 36 H 4.821520 3.970774 5.429567 3.086546 5.112262 37 H 3.909510 4.675124 7.043734 3.828528 5.900425 38 H 5.132732 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895423 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297626 5.180735 2.588621 4.749471 5.411933 42 H 5.647364 2.983567 5.846418 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060580 6.583547 44 H 7.927243 5.987043 6.570660 4.656488 3.121263 45 H 4.424296 8.665509 12.604123 6.933554 7.927337 46 H 4.889412 7.439665 10.073836 3.960986 6.203934 47 H 6.763423 10.822330 14.447700 8.406658 9.668268 48 H 7.096961 9.889614 12.319897 6.203473 8.333825 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588299 10.907411 12.993759 0.000000 10 C 3.203602 2.955887 4.401568 10.335901 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571683 2.419928 3.593915 10.417874 1.543447 13 C 4.634501 3.282764 4.147008 11.753351 1.526402 14 C 2.980107 5.376521 6.881289 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503390 4.073999 4.243041 12.870090 2.558148 17 C 5.433192 3.603212 4.520617 12.107342 2.540244 18 C 1.375602 6.059651 7.810445 6.845168 4.387780 19 C 6.825220 4.961067 4.703911 14.153535 3.846275 20 C 6.768043 4.570373 4.956949 13.451833 3.829383 21 C 6.077096 2.197288 1.320604 12.465400 3.520355 22 C 2.309027 6.450716 7.899286 7.753629 4.738972 23 C 7.344329 5.143726 5.022607 14.391895 4.310510 24 C 2.447715 6.828981 8.740624 5.378872 5.501710 25 C 6.504357 1.320374 1.351967 12.056236 4.057658 26 C 3.733667 7.964333 9.783078 4.820105 6.772574 27 C 2.818810 6.726107 8.820953 4.821162 5.583841 28 C 4.864075 8.859514 10.766898 3.501709 7.874922 29 C 4.200172 7.760683 9.897544 3.502327 6.874999 30 C 5.054679 8.772011 10.823395 2.586346 7.923611 31 C 6.447316 9.923537 12.000336 1.159432 9.242816 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009283 2.714333 4.196646 9.447876 2.149971 34 H 3.970115 3.295145 3.911263 11.019833 2.194021 35 H 2.724924 5.315169 7.083206 9.201414 2.808496 36 H 4.012179 5.451106 6.766313 10.954643 2.749904 37 H 3.220525 6.383692 7.831300 10.052192 3.485320 38 H 3.785397 2.023709 4.124756 9.701131 1.926958 39 H 5.190211 3.553062 4.895182 11.388040 2.706831 40 H 7.567108 5.763452 5.184499 15.004697 4.704684 41 H 7.498282 5.178854 5.597472 13.841097 4.699171 42 H 6.380132 3.221573 2.148081 13.023964 3.914670 43 H 3.348277 7.279874 8.623240 7.724595 5.746875 44 H 7.235152 2.096529 2.143890 12.302869 4.891475 45 H 4.094128 8.310519 9.963963 5.620195 7.047801 46 H 2.436318 6.033333 8.186724 5.638310 4.822924 47 H 5.827645 9.779001 11.618085 3.482617 8.843535 48 H 4.826863 7.952550 10.154548 3.483842 7.215671 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394548 5.859304 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855178 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431468 5.994565 5.374467 22 C 3.902165 4.470805 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784126 5.159034 6.496034 24 C 4.918520 5.535121 6.990654 5.288242 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638942 8.275038 6.577953 4.716045 27 C 5.190248 5.836588 7.009408 5.292765 4.106865 28 C 7.333150 7.781370 9.375354 7.636067 5.959616 29 C 6.548327 7.106754 8.274722 6.556240 5.488581 30 C 7.509684 7.990274 9.379762 7.630765 6.286760 31 C 8.881304 9.318990 10.677034 8.928591 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714895 3.897702 2.124624 3.555821 4.884033 40 H 5.154904 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756033 6.230381 5.513558 43 H 4.933836 5.327189 7.129317 5.814306 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334661 6.777483 8.535787 6.905199 4.843903 46 H 4.534673 5.273750 6.173942 4.508217 3.698186 47 H 8.271242 8.664139 10.352613 8.618354 6.853760 48 H 7.007783 7.566744 8.529114 6.864909 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183934 6.830067 4.136325 4.805883 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712987 1.466531 9.227953 9.081441 25 C 4.524543 4.140076 7.341903 5.119410 4.771195 26 C 9.088656 9.062317 2.503127 10.449567 10.429619 27 C 8.083606 7.493232 2.473752 9.371943 8.858380 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398922 8.655103 3.749947 10.668670 10.007281 30 C 10.423451 9.872593 4.258851 11.734933 11.240861 31 C 11.765859 11.086582 5.685746 13.061314 12.442739 32 H 2.761965 3.826881 4.305871 3.979018 4.792618 33 H 4.117499 4.453789 3.623420 5.440114 5.704457 34 H 2.948088 4.201561 4.643222 4.234827 5.203654 35 H 4.563078 3.784564 4.041443 5.579339 4.944272 36 H 3.389061 2.933426 5.317397 4.164087 3.785491 37 H 4.564713 4.566465 4.301986 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695145 7.058887 4.013356 5.210055 43 H 7.541534 8.249665 2.209994 8.886760 9.511147 44 H 5.392499 4.653831 8.080506 5.858780 5.166827 45 H 9.207568 9.450935 2.733346 10.575035 10.795979 46 H 7.326665 6.542211 2.658614 8.566880 7.892359 47 H 11.205721 11.074149 4.641507 12.567282 12.451737 48 H 9.739384 8.740299 4.614599 10.950948 10.054609 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761884 8.799299 0.000000 24 C 7.886276 2.532456 9.735851 0.000000 25 C 2.086434 7.654704 5.205128 8.112669 0.000000 26 C 8.909300 3.020018 11.032710 1.398887 9.209007 27 C 8.119637 3.764360 9.686120 1.398585 8.008323 28 C 9.988968 4.399600 12.127849 2.417356 10.085512 29 C 9.289115 4.943649 10.911628 2.417915 8.997947 30 C 10.165458 5.203435 12.077605 2.792527 9.993169 31 C 11.419132 6.606939 13.342024 4.219441 11.104217 32 H 4.767976 4.222393 4.826356 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650603 3.879576 34 H 2.642878 4.400804 5.188585 5.927328 4.126346 35 H 6.314423 4.843177 5.707565 4.821363 6.492529 36 H 5.973641 5.788564 4.300932 6.341782 6.424284 37 H 6.864325 4.693498 5.911396 5.330640 7.509961 38 H 3.744679 5.588619 5.044688 5.591322 3.222821 39 H 4.670507 7.182327 3.363508 7.316374 4.219312 40 H 4.586926 8.499824 2.156208 9.956159 5.816189 41 H 5.637991 9.353352 2.136689 9.739549 5.280767 42 H 1.077129 6.817868 4.894068 8.228489 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438335 44 H 3.127194 8.502540 5.730905 8.723098 1.077017 45 H 9.006353 2.722203 11.278179 2.156294 9.524900 46 H 7.535372 4.024988 8.783391 2.139035 7.321106 47 H 10.824894 5.058447 13.115066 3.397051 10.979406 48 H 9.656343 5.881784 11.060917 3.397835 9.150963 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490505 8.366442 33 H 5.699339 4.992756 6.805587 6.223999 7.036294 34 H 6.921586 6.437983 8.156844 7.749734 8.526911 35 H 6.170794 4.572746 7.095831 5.753419 6.921183 36 H 7.649786 6.266589 8.689794 7.495016 8.626085 37 H 6.513931 5.464336 7.587813 6.704109 7.674498 38 H 6.889913 5.285947 7.752682 6.363146 7.526842 39 H 8.694262 6.918772 9.574093 7.988501 9.264279 40 H 11.120962 10.205864 12.350388 11.529931 12.542401 41 H 11.113010 9.383751 12.036152 10.452880 11.739906 42 H 9.186284 8.616954 10.345262 9.841829 10.648103 43 H 2.911302 4.307344 4.244286 5.305649 5.283324 44 H 9.822299 8.478690 10.597176 9.359999 10.388477 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353804 3.321063 0.000000 34 H 9.896306 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239087 4.683859 0.000000 36 H 9.894946 2.504063 4.717409 4.515152 1.770931 37 H 8.972053 2.479232 4.892863 4.822441 1.768374 38 H 8.698498 4.021748 2.540861 3.480893 3.450642 39 H 10.410069 4.273449 4.487585 4.651951 3.447232 40 H 13.895266 4.515573 6.118433 4.701898 6.463240 41 H 12.877277 5.761169 6.552452 6.205404 5.490121 42 H 11.948012 4.685824 3.632259 2.541239 6.706202 43 H 6.616601 5.156178 4.594615 5.160999 5.901275 44 H 11.411824 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835722 5.863929 6.895701 6.655771 46 H 4.585742 5.542422 4.546495 5.975085 3.686239 47 H 2.666960 8.938337 7.671299 8.973342 8.122376 48 H 2.667270 8.012596 6.738411 8.308596 5.950990 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987674 6.187946 5.968679 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208415 6.989263 4.556680 5.338019 4.228544 43 H 6.830615 5.666812 6.563643 8.233910 9.337641 44 H 7.101283 8.264535 3.740179 4.576371 6.584162 45 H 7.984617 6.762887 7.384473 9.194495 11.159273 46 H 5.409890 4.812765 4.422556 5.913472 9.450820 47 H 9.684520 8.516951 8.763525 10.624101 13.250552 48 H 7.715677 7.083169 6.482973 7.969878 11.868066 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392202 7.464403 0.000000 44 H 5.476645 4.155445 9.289774 0.000000 45 H 11.552513 9.163647 2.249083 10.215547 0.000000 46 H 8.370977 8.092515 4.774353 7.764031 4.281443 47 H 13.082159 11.136258 4.693236 11.498776 2.449257 48 H 10.394271 10.294803 6.323543 9.404061 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253372573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855163641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2424 928. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000734 -0.000003302 -0.000002054 2 9 0.000000373 -0.000003517 -0.000001021 3 9 0.000000198 -0.000000192 -0.000000680 4 8 -0.000000211 0.000001437 0.000000608 5 7 -0.000000658 -0.000001798 0.000003004 6 7 0.000000350 0.000000204 -0.000001489 7 7 -0.000001010 -0.000000342 0.000004137 8 7 -0.000001151 -0.000002238 0.000005059 9 7 -0.000000507 0.000005177 0.000000639 10 6 0.000000089 -0.000000268 -0.000000078 11 6 0.000000473 -0.000000672 -0.000001928 12 6 -0.000000324 -0.000001739 0.000001376 13 6 0.000000038 -0.000000337 -0.000000133 14 6 0.000000712 0.000000996 -0.000003211 15 6 0.000000501 -0.000001081 -0.000001731 16 6 0.000000215 -0.000001949 -0.000000440 17 6 -0.000000112 0.000001361 -0.000000019 18 6 0.000000198 -0.000000648 -0.000001143 19 6 0.000000329 -0.000001893 -0.000000849 20 6 -0.000000088 0.000001404 -0.000000088 21 6 -0.000000493 -0.000003249 0.000003698 22 6 0.000000498 -0.000002513 -0.000001664 23 6 0.000000112 -0.000000229 -0.000000513 24 6 0.000000046 0.000000611 -0.000000981 25 6 -0.000001207 -0.000000542 0.000005218 26 6 0.000000463 -0.000000018 -0.000000871 27 6 0.000000082 0.000002558 -0.000000701 28 6 0.000000164 0.000001187 -0.000000724 29 6 -0.000000070 0.000003673 -0.000000028 30 6 -0.000000298 0.000002954 -0.000000065 31 6 -0.000000145 0.000004255 0.000000204 32 1 0.000000664 -0.000001904 -0.000002463 33 1 -0.000000302 -0.000001690 0.000001676 34 1 -0.000000005 -0.000003320 0.000000773 35 1 0.000000533 0.000002279 -0.000002674 36 1 0.000000697 0.000001330 -0.000003319 37 1 0.000001049 0.000000730 -0.000004551 38 1 -0.000000522 0.000001401 0.000001940 39 1 -0.000000207 0.000002608 0.000000406 40 1 0.000000442 -0.000003177 -0.000001159 41 1 -0.000000163 0.000002697 0.000000125 42 1 -0.000000532 -0.000004400 0.000003108 43 1 0.000000558 -0.000003419 -0.000001695 44 1 -0.000001528 0.000000362 0.000006337 45 1 0.000000356 -0.000001500 -0.000001249 46 1 -0.000000079 0.000002996 -0.000000450 47 1 0.000000066 0.000000601 -0.000000613 48 1 -0.000000329 0.000005117 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006337 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000042 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= 2.23D-11 DEPred=-3.34D-12 R=-6.68D+00 Trust test=-6.68D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00151 0.00228 0.00322 0.00356 0.00630 Eigenvalues --- 0.00780 0.00982 0.01404 0.01504 0.01595 Eigenvalues --- 0.01712 0.01880 0.01963 0.02119 0.02125 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02237 Eigenvalues --- 0.02239 0.02250 0.02257 0.02285 0.02296 Eigenvalues --- 0.02304 0.02316 0.02322 0.02334 0.02482 Eigenvalues --- 0.02530 0.02560 0.03214 0.03451 0.04065 Eigenvalues --- 0.04947 0.05203 0.05354 0.05542 0.05672 Eigenvalues --- 0.05753 0.05871 0.06001 0.06358 0.06585 Eigenvalues --- 0.07748 0.08151 0.08629 0.09304 0.12409 Eigenvalues --- 0.14941 0.15371 0.15597 0.15898 0.15987 Eigenvalues --- 0.15999 0.16002 0.16004 0.16011 0.16014 Eigenvalues --- 0.16032 0.16060 0.16112 0.16775 0.17186 Eigenvalues --- 0.18003 0.19748 0.20621 0.22055 0.22121 Eigenvalues --- 0.22619 0.23084 0.23301 0.23900 0.24100 Eigenvalues --- 0.24248 0.24609 0.24760 0.25011 0.25065 Eigenvalues --- 0.25141 0.25900 0.26375 0.27334 0.27949 Eigenvalues --- 0.28953 0.29493 0.29979 0.30686 0.31884 Eigenvalues --- 0.33243 0.33753 0.34050 0.34856 0.34979 Eigenvalues --- 0.35045 0.35103 0.35338 0.35460 0.35800 Eigenvalues --- 0.35934 0.35945 0.35984 0.36061 0.36099 Eigenvalues --- 0.36173 0.36401 0.36513 0.36572 0.36702 Eigenvalues --- 0.37315 0.41463 0.42353 0.43005 0.43440 Eigenvalues --- 0.43655 0.44853 0.46149 0.46362 0.47120 Eigenvalues --- 0.47235 0.47506 0.48152 0.48384 0.48591 Eigenvalues --- 0.48676 0.49990 0.50549 0.50953 0.52733 Eigenvalues --- 0.53598 0.53822 0.56292 0.57496 0.61712 Eigenvalues --- 0.64803 0.65540 1.28343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.32285373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51079774D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91389 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 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2.10783 A59 2.25107 -0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 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0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.543426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570491 2.601817 2 9 0 -3.556456 -0.945783 1.733650 3 9 0 -6.924673 -0.955654 -1.506399 4 8 0 -0.782369 0.315567 -1.214373 5 7 0 -2.183201 1.986164 0.810120 6 7 0 1.563180 -1.044156 0.236807 7 7 0 -1.974630 2.727578 -0.298755 8 7 0 -3.796997 3.457321 0.804366 9 7 0 8.658720 0.774830 -1.744837 10 6 0 -1.502788 -0.184655 -0.115626 11 6 0 -0.864154 -1.546696 0.272591 12 6 0 -1.375826 0.813207 1.055006 13 6 0 -2.968341 -0.395533 -0.486550 14 6 0 -0.773667 -2.474232 -0.935813 15 6 0 0.491476 -1.365339 0.888583 16 6 0 -3.929329 -0.768467 0.445781 17 6 0 -3.407585 -0.220016 -1.795904 18 6 0 2.655858 -0.935366 1.065361 19 6 0 -5.260856 -0.963168 0.138683 20 6 0 -4.734911 -0.405239 -2.157414 21 6 0 -3.278584 2.424576 1.443648 22 6 0 2.396175 -1.184046 2.385796 23 6 0 -5.638402 -0.773931 -1.178613 24 6 0 3.952390 -0.572937 0.483671 25 6 0 -2.967424 3.596914 -0.254001 26 6 0 5.120577 -0.540692 1.252555 27 6 0 4.028809 -0.250357 -0.875057 28 6 0 6.331263 -0.193713 0.685561 29 6 0 5.234936 0.097298 -1.453383 30 6 0 6.394930 0.127942 -0.674335 31 6 0 7.643822 0.485011 -1.264974 32 1 0 -1.519380 -1.987161 1.024899 33 1 0 -0.332480 1.112527 1.137399 34 1 0 -1.699297 0.378637 1.995729 35 1 0 -0.097708 -2.051101 -1.674399 36 1 0 -1.754206 -2.608760 -1.389391 37 1 0 -0.395079 -3.448603 -0.632427 38 1 0 -1.020621 1.253184 -1.304449 39 1 0 -2.679145 0.062856 -2.540880 40 1 0 -5.972217 -1.247850 0.898212 41 1 0 -5.068745 -0.268207 -3.174903 42 1 0 -3.646999 1.972215 2.349102 43 1 0 3.070678 -1.162155 3.224194 44 1 0 -3.088525 4.355642 -1.008740 45 1 0 5.088997 -0.793947 2.302705 46 1 0 3.126141 -0.275802 -1.466841 47 1 0 7.228926 -0.172542 1.286136 48 1 0 5.285650 0.345945 -2.503528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431142 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522090 4.239977 6.279265 0.000000 5 N 4.942320 3.366757 6.041697 2.975197 0.000000 6 N 2.557715 5.334875 8.665463 3.075121 4.852515 7 N 5.854557 4.486248 6.287091 2.842119 1.350110 8 N 7.009090 4.506523 5.881865 4.799365 2.183729 9 N 9.329631 12.816821 15.680994 9.467126 11.204570 10 C 3.788349 2.866477 5.650268 1.405870 2.456099 11 C 2.830360 3.121583 6.343818 2.384487 3.809190 12 C 3.544981 2.882664 6.362339 2.397899 1.444871 13 C 4.969661 2.361766 4.123880 2.411196 2.823168 14 C 3.953969 4.148024 6.361330 2.803685 4.993016 15 C 1.743805 4.156431 7.804040 2.978347 4.288663 16 C 5.208514 1.352435 3.580241 3.719489 3.281722 17 C 6.196500 3.606473 3.604841 2.741676 3.627355 18 C 2.533882 6.248165 9.919724 4.310849 5.658355 19 C 6.518447 2.334353 2.339794 4.850028 4.315246 20 C 7.350026 4.101380 2.349858 4.126920 4.586533 21 C 5.786226 3.394206 5.781236 4.212373 1.339189 22 C 1.710787 5.992986 10.103442 5.031222 5.788236 23 C 7.460358 3.584035 1.339761 4.976881 4.848876 24 C 3.972098 7.621301 11.064237 5.107909 6.655903 25 C 6.973518 4.993376 6.160697 4.057588 2.083716 26 C 4.694501 8.699796 12.364144 6.454741 7.741184 27 C 4.962214 8.051411 10.994307 4.856216 6.814024 28 C 6.065377 9.971514 13.457529 7.380575 8.789965 29 C 6.276756 9.409238 12.205228 6.026004 7.982482 30 C 6.749417 10.294725 13.389485 7.200032 8.901738 31 C 8.172473 11.682686 14.641545 8.428047 10.155288 32 H 2.789563 2.395094 6.057117 3.295463 4.034117 33 H 3.240554 3.871199 7.397570 2.523565 2.072565 34 H 3.183474 2.296044 6.430380 3.339085 2.055231 35 H 4.384623 4.979905 6.916334 2.506292 5.178959 36 H 4.821525 3.970766 5.429565 3.086550 5.112262 37 H 3.909524 4.675118 7.043736 3.828528 5.900425 38 H 5.132715 4.527246 6.306946 0.971598 2.521955 39 H 6.389897 4.478686 4.486872 2.328356 3.895417 40 H 6.936098 2.573928 2.602825 5.817371 4.982294 41 H 8.297623 5.180735 2.588621 4.749472 5.411927 42 H 5.647351 2.983570 5.846404 4.863018 2.123997 43 H 2.443170 6.796135 11.060208 6.060571 6.583534 44 H 7.927222 5.987050 6.570659 4.656484 3.121263 45 H 4.424295 8.665491 12.604114 6.933527 7.927276 46 H 4.889415 7.439699 10.073858 3.961049 6.204044 47 H 6.763422 10.822321 14.447694 8.406643 9.668234 48 H 7.096963 9.889645 12.319919 6.203523 8.333926 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022600 2.251759 0.000000 9 N 7.588301 10.907452 12.993809 0.000000 10 C 3.203609 2.955888 4.401564 10.335917 0.000000 11 C 2.479068 4.452978 5.824478 10.007229 1.553616 12 C 3.571696 2.419927 3.593915 10.417904 1.543447 13 C 4.634506 3.282766 4.147001 11.753365 1.526401 14 C 2.980102 5.376521 6.881284 10.009039 2.538993 15 C 1.294806 4.923761 6.454157 8.844157 2.525774 16 C 5.503393 4.074004 4.243039 12.870104 2.558147 17 C 5.433197 3.603210 4.520603 12.107355 2.540244 18 C 1.375602 6.059652 7.810451 6.845169 4.387782 19 C 6.825222 4.961072 4.703907 14.153547 3.846275 20 C 6.768047 4.570372 4.956933 13.451845 3.829383 21 C 6.077109 2.197288 1.320604 12.465445 3.520352 22 C 2.309027 6.450702 7.899278 7.753631 4.738967 23 C 7.344332 5.143728 5.022597 14.391907 4.310510 24 C 2.447716 6.828993 8.740641 5.378872 5.501716 25 C 6.504367 1.320374 1.351967 12.056284 4.057656 26 C 3.733670 7.964302 9.783051 4.820105 6.772565 27 C 2.818809 6.726180 8.821030 4.821162 5.583871 28 C 4.864078 8.859497 10.766885 3.501709 7.874918 29 C 4.200172 7.760759 9.897626 3.502327 6.875028 30 C 5.054681 8.772041 10.823432 2.586346 7.923624 31 C 6.447318 9.923574 12.000380 1.159432 9.242831 32 H 3.318513 4.918137 5.905807 10.903841 2.133096 33 H 3.009298 2.714329 4.196647 9.447910 2.149971 34 H 3.970126 3.295145 3.911264 11.019860 2.194022 35 H 2.724921 5.315167 7.083200 9.201407 2.808494 36 H 4.012176 5.451108 6.766307 10.954636 2.749905 37 H 3.220514 6.383692 7.831296 10.052170 3.485320 38 H 3.785402 2.023708 4.124752 9.701155 1.926958 39 H 5.190216 3.553056 4.895166 11.388054 2.706831 40 H 7.567110 5.763459 5.184499 15.004708 4.704684 41 H 7.498285 5.178851 5.597453 13.841109 4.699171 42 H 6.380146 3.221573 2.148080 13.024008 3.914667 43 H 3.348277 7.279857 8.623229 7.724597 5.746868 44 H 7.235162 2.096529 2.143890 12.302919 4.891474 45 H 4.094133 8.310449 9.963894 5.620194 7.047779 46 H 2.436315 6.033456 8.186845 5.638310 4.822974 47 H 5.827648 9.778958 11.618045 3.482617 8.843523 48 H 4.826862 7.952664 10.154668 3.483842 7.215712 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389899 3.844040 4.482839 17 C 3.536637 3.650107 1.392175 3.571942 4.870412 18 C 3.659602 4.394553 5.859305 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855175 5.814930 20 C 4.710691 4.804966 2.431594 4.632979 6.124949 21 C 4.792896 2.523497 3.431462 5.994561 5.374468 22 C 3.902165 4.470796 6.135973 4.769231 2.429484 23 C 5.049416 5.067308 2.784126 5.159033 6.496034 24 C 4.918521 5.535134 6.990659 5.288239 3.573483 25 C 5.581915 3.463481 3.999214 6.491244 6.155765 26 C 6.147306 6.638925 8.275032 6.577967 4.716047 27 C 5.190248 5.836643 7.009431 5.292739 4.106865 28 C 7.333153 7.781363 9.375352 7.636076 5.959618 29 C 6.548328 7.106808 8.274745 6.556215 5.488581 30 C 7.509685 7.990298 9.379773 7.630758 6.286762 31 C 8.881306 9.319017 10.677046 8.928583 7.695302 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443722 4.166257 2.623096 34 H 2.715433 1.085561 2.893358 4.193995 3.011098 35 H 2.152355 4.157824 3.520287 1.086954 2.717772 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687465 3.995522 1.088472 2.727534 38 H 3.217277 2.426269 2.679709 3.753732 3.735303 39 H 3.714899 3.897700 2.124624 3.555826 4.884035 40 H 5.154903 5.039777 3.415740 5.647352 6.464768 41 H 5.585547 5.718324 3.413964 5.322383 6.973641 42 H 4.943568 2.859407 3.756025 6.230377 5.513561 43 H 4.933836 5.327179 7.129312 5.814310 3.485491 44 H 6.436399 4.443110 4.781296 7.211870 7.010411 45 H 6.334666 6.777436 8.535770 6.905229 4.843907 46 H 4.534672 5.273838 6.173980 4.508169 3.698185 47 H 8.271246 8.664115 10.352603 8.618372 6.853762 48 H 7.007782 7.566820 8.529148 6.864871 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616375 6.742692 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408040 4.183922 6.830074 4.136321 4.805870 22 C 6.629357 7.218005 1.368512 7.983009 8.491153 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712992 1.466531 9.227957 9.081444 25 C 4.524545 4.140067 7.341905 5.119412 4.771186 26 C 9.088651 9.062311 2.503128 10.449562 10.429615 27 C 8.083626 7.493253 2.473753 9.371961 8.858397 28 C 10.279475 10.050051 3.768674 11.630493 11.427487 29 C 9.398943 8.655125 3.749947 10.668688 10.007300 30 C 10.423461 9.872603 4.258853 11.734942 11.240870 31 C 11.765871 11.086594 5.685747 13.061325 12.442750 32 H 2.761964 3.826885 4.305871 3.979018 4.792622 33 H 4.117500 4.453786 3.623426 5.440114 5.704455 34 H 2.948090 4.201561 4.643227 4.234828 5.203653 35 H 4.563073 3.784563 4.041444 5.579333 4.944270 36 H 3.389056 2.933431 5.317397 4.164082 3.785494 37 H 4.564711 4.566470 4.301983 5.517951 5.515595 38 H 3.951071 2.847708 4.891037 4.997443 4.156183 39 H 3.342784 1.079644 6.516415 3.859795 2.142973 40 H 2.146600 3.859021 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348683 4.695132 7.058897 4.013348 5.210040 43 H 7.541530 8.249661 2.209994 8.886757 9.511143 44 H 5.392502 4.653823 8.080507 5.858783 5.166819 45 H 9.207553 9.450921 2.733347 10.575022 10.795968 46 H 7.326698 6.542245 2.658615 8.566907 7.892387 47 H 11.205712 11.074141 4.641508 12.567275 12.451729 48 H 9.739414 8.740331 4.614600 10.950975 10.054636 21 22 23 24 25 21 C 0.000000 22 C 6.790633 0.000000 23 C 4.761874 8.799297 0.000000 24 C 7.886293 2.532457 9.735855 0.000000 25 C 2.086434 7.654691 5.205124 8.112683 0.000000 26 C 8.909278 3.020017 11.032706 1.398887 9.208977 27 C 8.119708 3.764363 9.686136 1.398585 8.008400 28 C 9.988959 4.399599 12.127847 2.417356 10.085495 29 C 9.289189 4.943652 10.911646 2.417915 8.998030 30 C 10.165493 5.203436 12.077613 2.792528 9.993204 31 C 11.419173 6.606941 13.342034 4.219441 11.104258 32 H 4.767974 4.222394 4.826358 5.677431 5.908833 33 H 3.239567 3.778664 6.088961 4.650619 3.879575 34 H 2.642879 4.400798 5.188585 5.927341 4.126346 35 H 6.314418 4.843183 5.707561 4.821361 6.492524 36 H 5.973635 5.788567 4.300931 6.341780 6.424282 37 H 6.864322 4.693505 5.911397 5.330630 7.509958 38 H 3.744676 5.588604 5.044693 5.591326 3.222818 39 H 4.670494 7.182324 3.363508 7.316378 4.219299 40 H 4.586925 8.499822 2.156208 9.956162 5.816194 41 H 5.637976 9.353350 2.136689 9.739552 5.280755 42 H 1.077129 6.817866 4.894055 8.228508 3.142867 43 H 7.506538 1.076265 9.766448 2.938548 8.438320 44 H 3.127194 8.502526 5.730903 8.723110 1.077017 45 H 9.006292 2.722199 11.278168 2.156295 9.524827 46 H 7.535483 4.024993 8.783417 2.139035 7.321233 47 H 10.824860 5.058445 13.115059 3.397051 10.979361 48 H 9.656449 5.881787 11.060942 3.397835 9.151087 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799495 6.116267 8.060038 7.490503 8.366442 33 H 5.699317 4.992822 6.805578 6.224063 7.036322 34 H 6.921571 6.438030 8.156839 7.749781 8.526933 35 H 6.170810 4.572720 7.095842 5.753395 6.921178 36 H 7.649799 6.266567 8.689804 7.494995 8.626080 37 H 6.513952 5.464287 7.587825 6.704062 7.674481 38 H 6.889889 5.285996 7.752668 6.363195 7.526859 39 H 8.694256 6.918794 9.574090 7.988524 9.264289 40 H 11.120958 10.205880 12.350387 11.529948 12.542409 41 H 11.113006 9.383767 12.036150 10.452897 11.739915 42 H 9.186267 8.617022 10.345257 9.841899 10.648139 43 H 2.911299 4.307349 4.244285 5.305653 5.283326 44 H 9.822265 8.478770 10.597155 9.360086 10.388513 45 H 1.080718 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353836 3.321062 0.000000 34 H 9.896331 2.563568 1.772995 0.000000 35 H 8.156641 3.051466 4.239088 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515152 1.770931 37 H 8.972033 2.479233 4.892863 4.822443 1.768374 38 H 8.698519 4.021748 2.540856 3.480892 3.450641 39 H 10.410082 4.273453 4.487581 4.651950 3.447233 40 H 13.895277 4.515572 6.118434 4.701899 6.463234 41 H 12.877287 5.761174 6.552449 6.205402 5.490121 42 H 11.948053 4.685823 3.632262 2.541242 6.706198 43 H 6.616603 5.156178 4.594603 5.160991 5.901281 44 H 11.411868 6.843175 4.766497 5.174297 7.101721 45 H 4.570689 6.835729 5.863872 6.895659 6.655802 46 H 4.585742 5.542417 4.546602 5.975159 3.686186 47 H 2.666960 8.938341 7.671270 8.973320 8.122396 48 H 2.667271 8.012591 6.738500 8.308662 5.950952 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931918 4.790586 0.000000 39 H 3.052700 4.603205 2.386701 0.000000 40 H 4.987667 6.187943 5.968684 4.938586 0.000000 41 H 4.433104 6.198568 4.711744 2.494349 4.285583 42 H 6.208408 6.989261 4.556677 5.338007 4.228539 43 H 6.830618 5.666820 6.563627 8.233906 9.337639 44 H 7.101282 8.264533 3.740176 4.576358 6.584168 45 H 7.984644 6.762935 7.384426 9.194480 11.159260 46 H 5.409850 4.812681 4.422647 5.913510 9.450845 47 H 9.684537 8.516978 8.763495 10.624092 13.250545 48 H 7.715644 7.083099 6.483049 7.969912 11.868091 41 42 43 44 45 41 H 0.000000 42 H 6.128253 0.000000 43 H 10.392199 7.464399 0.000000 44 H 5.476633 4.155444 9.289758 0.000000 45 H 11.552502 9.163593 2.249073 10.215469 0.000000 46 H 8.371003 8.092616 4.774360 7.764162 4.281443 47 H 13.082153 11.136231 4.693232 11.498726 2.449256 48 H 10.394297 10.294901 6.323549 9.404194 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898412 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250164212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851955204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000568 -0.000003336 -0.000002145 2 9 0.000000388 -0.000003520 -0.000000853 3 9 0.000000121 -0.000000205 -0.000000664 4 8 -0.000000139 0.000001223 0.000000641 5 7 -0.000000602 -0.000001798 0.000002990 6 7 0.000000352 0.000000184 -0.000001388 7 7 -0.000001000 -0.000000276 0.000003861 8 7 -0.000001086 -0.000002405 0.000005090 9 7 -0.000000282 0.000005321 0.000000510 10 6 0.000000047 -0.000000412 0.000000007 11 6 0.000000489 -0.000000571 -0.000001887 12 6 -0.000000092 -0.000001921 0.000001361 13 6 0.000000013 -0.000000310 -0.000000329 14 6 0.000000693 0.000000997 -0.000003219 15 6 0.000000332 -0.000001070 -0.000001700 16 6 0.000000280 -0.000001886 -0.000000767 17 6 -0.000000025 0.000001300 0.000000243 18 6 0.000000514 -0.000000518 -0.000001519 19 6 0.000000340 -0.000001893 -0.000000742 20 6 -0.000000042 0.000001402 -0.000000073 21 6 -0.000000821 -0.000002892 0.000003815 22 6 0.000000599 -0.000002484 -0.000001646 23 6 0.000000172 -0.000000197 -0.000000645 24 6 0.000000479 0.000000653 -0.000000816 25 6 -0.000001233 -0.000000537 0.000005446 26 6 -0.000000125 -0.000000119 -0.000001094 27 6 -0.000000135 0.000002434 -0.000000219 28 6 -0.000000050 0.000001008 -0.000000258 29 6 -0.000000396 0.000003731 -0.000000259 30 6 0.000000043 0.000003111 -0.000000198 31 6 -0.000000351 0.000004049 0.000000330 32 1 0.000000719 -0.000001904 -0.000002511 33 1 -0.000000328 -0.000001648 0.000001787 34 1 -0.000000034 -0.000003295 0.000000725 35 1 0.000000504 0.000002237 -0.000002669 36 1 0.000000762 0.000001342 -0.000003298 37 1 0.000001034 0.000000747 -0.000004568 38 1 -0.000000622 0.000001512 0.000001902 39 1 -0.000000277 0.000002604 0.000000442 40 1 0.000000403 -0.000003185 -0.000001140 41 1 -0.000000166 0.000002690 0.000000119 42 1 -0.000000487 -0.000004448 0.000003050 43 1 0.000000606 -0.000003427 -0.000001665 44 1 -0.000001503 0.000000383 0.000006273 45 1 0.000000422 -0.000001504 -0.000001419 46 1 0.000000022 0.000003064 -0.000000472 47 1 0.000000196 0.000000572 -0.000000595 48 1 -0.000000302 0.000005196 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000001893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000068 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= -2.64D-11 DEPred=-1.54D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00132 0.00248 0.00323 0.00375 0.00637 Eigenvalues --- 0.00774 0.00982 0.01396 0.01515 0.01594 Eigenvalues --- 0.01712 0.01881 0.01963 0.02120 0.02126 Eigenvalues --- 0.02180 0.02186 0.02196 0.02228 0.02237 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02300 Eigenvalues --- 0.02305 0.02317 0.02322 0.02334 0.02484 Eigenvalues --- 0.02530 0.02559 0.03196 0.03483 0.04047 Eigenvalues --- 0.04950 0.05206 0.05340 0.05546 0.05671 Eigenvalues --- 0.05752 0.05893 0.05983 0.06368 0.06551 Eigenvalues --- 0.07745 0.08153 0.08612 0.09268 0.12430 Eigenvalues --- 0.14835 0.15372 0.15581 0.15919 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16017 Eigenvalues --- 0.16033 0.16060 0.16111 0.16814 0.17178 Eigenvalues --- 0.17974 0.19624 0.20621 0.22049 0.22131 Eigenvalues --- 0.22640 0.23018 0.23294 0.23910 0.24090 Eigenvalues --- 0.24285 0.24623 0.24750 0.25016 0.25071 Eigenvalues --- 0.25145 0.25898 0.26466 0.27352 0.27898 Eigenvalues --- 0.28945 0.29510 0.29976 0.30638 0.31796 Eigenvalues --- 0.33252 0.33756 0.34069 0.34853 0.34980 Eigenvalues --- 0.35050 0.35096 0.35337 0.35456 0.35814 Eigenvalues --- 0.35934 0.35945 0.35998 0.36056 0.36104 Eigenvalues --- 0.36193 0.36403 0.36512 0.36576 0.36704 Eigenvalues --- 0.37348 0.41437 0.42447 0.43016 0.43326 Eigenvalues --- 0.43758 0.44794 0.46148 0.46287 0.47099 Eigenvalues --- 0.47245 0.47487 0.48159 0.48396 0.48646 Eigenvalues --- 0.48691 0.49944 0.50563 0.51087 0.52719 Eigenvalues --- 0.53597 0.53865 0.56263 0.57529 0.61644 Eigenvalues --- 0.64647 0.65531 1.28329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.06626039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40216 0.59784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 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1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A19 1.91389 0.00000 -0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90200 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 -0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 -0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 -0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 -0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 -0.00000 0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 0.00000 2.11757 A38 2.17888 0.00000 -0.00000 0.00000 -0.00000 2.17888 A39 2.07524 0.00000 -0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 -0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 -0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 -0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 -0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 -0.00000 -0.00000 0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 -0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 -0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 -0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 0.00000 -0.00000 0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 -0.00000 -0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 -0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 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-0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 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 0.000030 0.000004 NO Predicted change in Energy=-2.775231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570508 2.601818 2 9 0 -3.556454 -0.945761 1.733657 3 9 0 -6.924677 -0.955653 -1.506385 4 8 0 -0.782368 0.315549 -1.214384 5 7 0 -2.183190 1.986167 0.810102 6 7 0 1.563177 -1.044158 0.236810 7 7 0 -1.974624 2.727569 -0.298781 8 7 0 -3.796974 3.457336 0.804352 9 7 0 8.658707 0.774869 -1.744827 10 6 0 -1.502786 -0.184662 -0.115631 11 6 0 -0.864156 -1.546702 0.272595 12 6 0 -1.375818 0.813209 1.054993 13 6 0 -2.968341 -0.395538 -0.486550 14 6 0 -0.773672 -2.474246 -0.935803 15 6 0 0.491473 -1.365346 0.888587 16 6 0 -3.929329 -0.768457 0.445787 17 6 0 -3.407587 -0.220033 -1.795905 18 6 0 2.655855 -0.935373 1.065364 19 6 0 -5.260858 -0.963155 0.138693 20 6 0 -4.734914 -0.405255 -2.157411 21 6 0 -3.278562 2.424592 1.443638 22 6 0 2.396175 -1.184062 2.385797 23 6 0 -5.638405 -0.773932 -1.178604 24 6 0 3.952385 -0.572937 0.483675 25 6 0 -2.967411 3.596914 -0.254024 26 6 0 5.120581 -0.540737 1.252549 27 6 0 4.028794 -0.250304 -0.875041 28 6 0 6.331265 -0.193749 0.685556 29 6 0 5.234919 0.097360 -1.453365 30 6 0 6.394921 0.127961 -0.674328 31 6 0 7.643812 0.485040 -1.264965 32 1 0 -1.519385 -1.987160 1.024905 33 1 0 -0.332470 1.112525 1.137383 34 1 0 -1.699287 0.378646 1.995719 35 1 0 -0.097710 -2.051123 -1.674390 36 1 0 -1.754211 -2.608773 -1.389383 37 1 0 -0.395090 -3.448617 -0.632410 38 1 0 -1.020622 1.253165 -1.304470 39 1 0 -2.679147 0.062827 -2.540886 40 1 0 -5.972218 -1.247826 0.898226 41 1 0 -5.068748 -0.268233 -3.174901 42 1 0 -3.646972 1.972240 2.349099 43 1 0 3.070679 -1.162173 3.224195 44 1 0 -3.088514 4.355636 -1.008768 45 1 0 5.089008 -0.794037 2.302688 46 1 0 3.126120 -0.275717 -1.466817 47 1 0 7.228934 -0.172613 1.286122 48 1 0 5.285626 0.346049 -2.503501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431145 0.000000 3 F 8.721173 4.673638 0.000000 4 O 4.522100 4.239977 6.279265 0.000000 5 N 4.942334 3.366751 6.041698 2.975199 0.000000 6 N 2.557715 5.334871 8.665461 3.075118 4.852503 7 N 5.854575 4.486239 6.287086 2.842120 1.350110 8 N 7.009102 4.506519 5.881879 4.799371 2.183729 9 N 9.329630 12.816809 15.680989 9.467114 11.204536 10 C 3.788356 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544994 2.882661 6.362340 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823169 14 C 3.953963 4.148031 6.361332 2.803683 4.993016 15 C 1.743805 4.156430 7.804039 2.978350 4.288662 16 C 5.208516 1.352435 3.580241 3.719489 3.281720 17 C 6.196503 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248161 9.919723 4.310851 5.658348 19 C 6.518448 2.334353 2.339793 4.850028 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586537 21 C 5.786236 3.394203 5.781249 4.212378 1.339189 22 C 1.710787 5.992985 10.103442 5.031231 5.788242 23 C 7.460359 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621294 11.064235 5.107906 6.655888 25 C 6.973533 4.993369 6.160700 4.057592 2.083716 26 C 4.694501 8.699796 12.364146 6.454749 7.741192 27 C 4.962213 8.051395 10.994300 4.856195 6.813975 28 C 6.065376 9.971511 13.457530 7.380579 8.789965 29 C 6.276755 9.409222 12.205221 6.025983 7.982431 30 C 6.749416 10.294714 13.389482 7.200023 8.901710 31 C 8.172472 11.682674 14.641542 8.428036 10.155257 32 H 2.789561 2.395098 6.057113 3.295463 4.034117 33 H 3.240572 3.871196 7.397571 2.523566 2.072565 34 H 3.183485 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979912 6.916341 2.506292 5.178961 36 H 4.821521 3.970776 5.429569 3.086545 5.112262 37 H 3.909513 4.675124 7.043736 3.828528 5.900425 38 H 5.132731 4.527243 6.306941 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895424 40 H 6.936098 2.573928 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588621 4.749472 5.411933 42 H 5.647357 2.983571 5.846423 4.863023 2.123997 43 H 2.443170 6.796134 11.060207 6.060580 6.583542 44 H 7.927239 5.987042 6.570659 4.656489 3.121263 45 H 4.424295 8.665497 12.604118 6.933545 7.927308 46 H 4.889413 7.439677 10.073847 3.961010 6.203970 47 H 6.763422 10.822322 14.447698 8.406653 9.668247 48 H 7.096962 9.889624 12.319909 6.203491 8.333855 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588300 10.907421 12.993765 0.000000 10 C 3.203603 2.955887 4.401569 10.335905 0.000000 11 C 2.479068 4.452977 5.824481 10.007228 1.553616 12 C 3.571683 2.419928 3.593915 10.417877 1.543447 13 C 4.634502 3.282762 4.147010 11.753356 1.526402 14 C 2.980107 5.376520 6.881290 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844156 2.525775 16 C 5.503390 4.073997 4.243043 12.870094 2.558148 17 C 5.433194 3.603210 4.520619 12.107349 2.540244 18 C 1.375602 6.059651 7.810443 6.845168 4.387780 19 C 6.825220 4.961065 4.703913 14.153539 3.846275 20 C 6.768045 4.570371 4.956952 13.451840 3.829383 21 C 6.077096 2.197288 1.320604 12.465404 3.520356 22 C 2.309027 6.450714 7.899281 7.753630 4.738971 23 C 7.344331 5.143723 5.022610 14.391901 4.310510 24 C 2.447715 6.828984 8.740623 5.378872 5.501711 25 C 6.504359 1.320374 1.351967 12.056246 4.057658 26 C 3.733668 7.964319 9.783059 4.820105 6.772569 27 C 2.818810 6.726131 8.820975 4.821162 5.583851 28 C 4.864076 8.859504 10.766882 3.501709 7.874918 29 C 4.200173 7.760708 9.897566 3.502327 6.875008 30 C 5.054680 8.772017 10.823399 2.586346 7.923614 31 C 6.447317 9.923546 12.000341 1.159432 9.242820 32 H 3.318513 4.918136 5.905810 10.903842 2.133096 33 H 3.009283 2.714333 4.196646 9.447878 2.149971 34 H 3.970113 3.295145 3.911263 11.019833 2.194021 35 H 2.724924 5.315168 7.083208 9.201414 2.808496 36 H 4.012179 5.451104 6.766315 10.954644 2.749904 37 H 3.220524 6.383692 7.831301 10.052191 3.485320 38 H 3.785400 2.023709 4.124758 9.701139 1.926957 39 H 5.190214 3.553060 4.895185 11.388048 2.706831 40 H 7.567108 5.763450 5.184501 15.004700 4.704684 41 H 7.498284 5.178852 5.597475 13.841106 4.699171 42 H 6.380131 3.221573 2.148081 13.023965 3.914672 43 H 3.348277 7.279872 8.623234 7.724595 5.746873 44 H 7.235155 2.096529 2.143890 12.302881 4.891476 45 H 4.094130 8.310491 9.963928 5.620195 7.047791 46 H 2.436317 6.033376 8.186765 5.638310 4.822941 47 H 5.827646 9.778981 11.618059 3.482617 8.843529 48 H 4.826863 7.952588 10.154585 3.483842 7.215685 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394546 5.859304 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855180 5.814930 20 C 4.710689 4.804968 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431471 5.994567 5.374466 22 C 3.902165 4.470801 6.135975 4.769228 2.429484 23 C 5.049416 5.067309 2.784126 5.159035 6.496033 24 C 4.918521 5.535120 6.990655 5.288243 3.573483 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147304 6.638930 8.275035 6.577960 4.716045 27 C 5.190249 5.836602 7.009417 5.292758 4.106865 28 C 7.333151 7.781361 9.375352 7.636073 5.959617 29 C 6.548328 7.106768 8.274730 6.556234 5.488581 30 C 7.509685 7.990275 9.379765 7.630765 6.286761 31 C 8.881305 9.318992 10.677038 8.928592 7.695301 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753730 3.735308 39 H 3.714896 3.897702 2.124624 3.555821 4.884034 40 H 5.154905 5.039776 3.415740 5.647358 6.464767 41 H 5.585544 5.718327 3.413964 5.322380 6.973640 42 H 4.943570 2.859406 3.756037 6.230383 5.513557 43 H 4.933836 5.327186 7.129315 5.814307 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334663 6.777460 8.535780 6.905212 4.843904 46 H 4.534673 5.273777 6.173957 4.508202 3.698186 47 H 8.271244 8.664123 10.352608 8.618363 6.853760 48 H 7.007784 7.566766 8.529127 6.864899 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616373 6.742692 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408045 4.183937 6.830064 4.136328 4.805886 22 C 6.629357 7.218008 1.368512 7.983009 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712990 1.466531 9.227954 9.081443 25 C 4.524542 4.140077 7.341902 5.119409 4.771195 26 C 9.088652 9.062315 2.503128 10.449563 10.429619 27 C 8.083613 7.493241 2.473753 9.371950 8.858389 28 C 10.279474 10.050054 3.768673 11.630492 11.427489 29 C 9.398929 8.655113 3.749947 10.668677 10.007291 30 C 10.423453 9.872598 4.258852 11.734936 11.240866 31 C 11.765862 11.086588 5.685746 13.061317 12.442746 32 H 2.761964 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453788 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643218 4.234827 5.203654 35 H 4.563079 3.784566 4.041444 5.579341 4.944275 36 H 3.389063 2.933426 5.317398 4.164090 3.785492 37 H 4.564714 4.566466 4.301988 5.517954 5.515592 38 H 3.951067 2.847705 4.891042 4.997438 4.156179 39 H 3.342784 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348693 4.695149 7.058883 4.013361 5.210060 43 H 7.541531 8.249665 2.209994 8.886756 9.511145 44 H 5.392498 4.653831 8.080506 5.858779 5.166826 45 H 9.207560 9.450930 2.733346 10.575027 10.795975 46 H 7.326678 6.542226 2.658615 8.566891 7.892373 47 H 11.205715 11.074147 4.641507 12.567277 12.451735 48 H 9.739395 8.740313 4.614600 10.950959 10.054623 21 22 23 24 25 21 C 0.000000 22 C 6.790633 0.000000 23 C 4.761887 8.799298 0.000000 24 C 7.886274 2.532456 9.735853 0.000000 25 C 2.086434 7.654700 5.205127 8.112671 0.000000 26 C 8.909281 3.020017 11.032708 1.398887 9.208991 27 C 8.119656 3.764362 9.686128 1.398585 8.008348 28 C 9.988953 4.399599 12.127848 2.417356 10.085500 29 C 9.289134 4.943650 10.911637 2.417915 8.997973 30 C 10.165460 5.203435 12.077609 2.792527 9.993175 31 C 11.419135 6.606940 13.342029 4.219441 11.104225 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239564 3.778671 6.088962 4.650602 3.879576 34 H 2.642877 4.400799 5.188585 5.927326 4.126346 35 H 6.314424 4.843179 5.707567 4.821364 6.492530 36 H 5.973643 5.788565 4.300934 6.341783 6.424285 37 H 6.864326 4.693501 5.911397 5.330640 7.509961 38 H 3.744681 5.588618 5.044688 5.591324 3.222822 39 H 4.670510 7.182328 3.363508 7.316377 4.219313 40 H 4.586929 8.499820 2.156208 9.956158 5.816189 41 H 5.637994 9.353352 2.136689 9.739552 5.280767 42 H 1.077129 6.817861 4.894073 8.228485 3.142867 43 H 7.506540 1.076265 9.766449 2.938547 8.438332 44 H 3.127194 8.502538 5.730904 8.723100 1.077017 45 H 9.006319 2.722201 11.278173 2.156295 9.524868 46 H 7.535408 4.024990 8.783404 2.139035 7.321151 47 H 10.824868 5.058446 13.115063 3.397051 10.979382 48 H 9.656374 5.881786 11.060929 3.397835 9.151004 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116269 8.060036 7.490505 8.366443 33 H 5.699324 4.992772 6.805576 6.224014 7.036295 34 H 6.921572 6.437994 8.156834 7.749743 8.526911 35 H 6.170801 4.572739 7.095837 5.753413 6.921184 36 H 7.649793 6.266583 8.689800 7.495011 8.626086 37 H 6.513944 5.464323 7.587823 6.704098 7.674498 38 H 6.889905 5.285966 7.752677 6.363164 7.526848 39 H 8.694261 6.918783 9.574094 7.988512 9.264286 40 H 11.120958 10.205870 12.350385 11.529937 12.542402 41 H 11.113010 9.383760 12.036153 10.452890 11.739913 42 H 9.186265 8.616970 10.345245 9.841844 10.648103 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822283 8.478717 10.597164 9.360028 10.388486 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353806 3.321064 0.000000 34 H 9.896306 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972052 2.479232 4.892863 4.822441 1.768374 38 H 8.698505 4.021748 2.540861 3.480893 3.450642 39 H 10.410077 4.273448 4.487584 4.651951 3.447233 40 H 13.895269 4.515572 6.118433 4.701898 6.463242 41 H 12.877285 5.761168 6.552451 6.205404 5.490124 42 H 11.948013 4.685826 3.632257 2.541239 6.706205 43 H 6.616601 5.156178 4.594612 5.160994 5.901276 44 H 11.411835 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835725 5.863901 6.895678 6.655784 46 H 4.585742 5.542421 4.546527 5.975107 3.686222 47 H 2.666960 8.938339 7.671280 8.973325 8.122385 48 H 2.667271 8.012595 6.738435 8.308613 5.950979 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052689 4.603199 2.386699 0.000000 40 H 4.987677 6.187947 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208419 6.989265 4.556681 5.338023 4.228549 43 H 6.830616 5.666815 6.563643 8.233910 9.337637 44 H 7.101283 8.264536 3.740180 4.576371 6.584160 45 H 7.984629 6.762908 7.384457 9.194490 11.159264 46 H 5.409877 4.812739 4.422590 5.913489 9.450830 47 H 9.684529 8.516967 8.763515 10.624100 13.250547 48 H 7.715667 7.083149 6.483000 7.969894 11.868076 41 42 43 44 45 41 H 0.000000 42 H 6.128274 0.000000 43 H 10.392201 7.464394 0.000000 44 H 5.476644 4.155445 9.289772 0.000000 45 H 11.552509 9.163613 2.249078 10.215515 0.000000 46 H 8.370990 8.092546 4.774356 7.764078 4.281443 47 H 13.082159 11.136232 4.693234 11.498752 2.449256 48 H 10.394286 10.294830 6.323545 9.404107 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252077788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853868885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2954 290. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2357 2217. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000645 -0.000003336 -0.000002048 2 9 0.000000400 -0.000003535 -0.000000912 3 9 0.000000184 -0.000000193 -0.000000685 4 8 -0.000000218 0.000001383 0.000000622 5 7 -0.000000670 -0.000001839 0.000003066 6 7 0.000000289 0.000000164 -0.000001387 7 7 -0.000000872 -0.000000197 0.000003994 8 7 -0.000001094 -0.000002386 0.000005189 9 7 -0.000000407 0.000005199 0.000000587 10 6 0.000000033 -0.000000324 0.000000004 11 6 0.000000499 -0.000000682 -0.000001933 12 6 -0.000000205 -0.000001922 0.000001347 13 6 0.000000074 -0.000000306 -0.000000183 14 6 0.000000716 0.000001045 -0.000003207 15 6 0.000000526 -0.000001024 -0.000001796 16 6 0.000000222 -0.000001896 -0.000000638 17 6 -0.000000081 0.000001352 0.000000068 18 6 0.000000302 -0.000000610 -0.000001402 19 6 0.000000305 -0.000001907 -0.000000820 20 6 -0.000000063 0.000001409 -0.000000093 21 6 -0.000000750 -0.000003024 0.000003664 22 6 0.000000515 -0.000002481 -0.000001605 23 6 0.000000121 -0.000000236 -0.000000503 24 6 0.000000192 0.000000624 -0.000000937 25 6 -0.000001256 -0.000000629 0.000005257 26 6 0.000000254 -0.000000046 -0.000000937 27 6 -0.000000004 0.000002509 -0.000000521 28 6 0.000000104 0.000001141 -0.000000641 29 6 -0.000000097 0.000003692 -0.000000060 30 6 -0.000000108 0.000003014 -0.000000175 31 6 -0.000000367 0.000004195 0.000000313 32 1 0.000000685 -0.000001909 -0.000002473 33 1 -0.000000316 -0.000001673 0.000001686 34 1 -0.000000018 -0.000003280 0.000000765 35 1 0.000000505 0.000002248 -0.000002652 36 1 0.000000723 0.000001328 -0.000003310 37 1 0.000001043 0.000000737 -0.000004559 38 1 -0.000000539 0.000001460 0.000001922 39 1 -0.000000224 0.000002612 0.000000408 40 1 0.000000442 -0.000003180 -0.000001159 41 1 -0.000000169 0.000002697 0.000000122 42 1 -0.000000500 -0.000004399 0.000003065 43 1 0.000000585 -0.000003421 -0.000001657 44 1 -0.000001519 0.000000379 0.000006313 45 1 0.000000384 -0.000001501 -0.000001300 46 1 -0.000000050 0.000003019 -0.000000452 47 1 0.000000107 0.000000587 -0.000000600 48 1 -0.000000329 0.000005138 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006313 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000016 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= 5.46D-12 DEPred=-2.78D-11 R=-1.97D-01 Trust test=-1.97D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00124 0.00234 0.00324 0.00355 0.00627 Eigenvalues --- 0.00783 0.00983 0.01401 0.01506 0.01595 Eigenvalues --- 0.01713 0.01881 0.01963 0.02119 0.02126 Eigenvalues --- 0.02180 0.02187 0.02199 0.02228 0.02237 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02299 Eigenvalues --- 0.02302 0.02317 0.02322 0.02334 0.02483 Eigenvalues --- 0.02530 0.02559 0.03220 0.03490 0.04074 Eigenvalues --- 0.04948 0.05212 0.05360 0.05551 0.05672 Eigenvalues --- 0.05754 0.05899 0.05996 0.06367 0.06622 Eigenvalues --- 0.07745 0.08195 0.08638 0.09305 0.12429 Eigenvalues --- 0.14976 0.15379 0.15591 0.15911 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16011 0.16018 Eigenvalues --- 0.16033 0.16062 0.16112 0.16810 0.17192 Eigenvalues --- 0.18014 0.19768 0.20624 0.22043 0.22117 Eigenvalues --- 0.22639 0.23129 0.23287 0.23915 0.24100 Eigenvalues --- 0.24283 0.24626 0.24755 0.25013 0.25066 Eigenvalues --- 0.25134 0.25905 0.26523 0.27347 0.28021 Eigenvalues --- 0.28976 0.29498 0.29979 0.30635 0.31904 Eigenvalues --- 0.33256 0.33764 0.34090 0.34822 0.34979 Eigenvalues --- 0.35049 0.35075 0.35349 0.35454 0.35816 Eigenvalues --- 0.35933 0.35944 0.35989 0.36054 0.36104 Eigenvalues --- 0.36189 0.36412 0.36513 0.36575 0.36712 Eigenvalues --- 0.37324 0.41490 0.42427 0.43020 0.43381 Eigenvalues --- 0.43723 0.44810 0.46172 0.46306 0.47091 Eigenvalues --- 0.47248 0.47507 0.48162 0.48377 0.48634 Eigenvalues --- 0.48676 0.49985 0.50563 0.50930 0.52790 Eigenvalues --- 0.53614 0.53825 0.56285 0.57486 0.61795 Eigenvalues --- 0.64761 0.65544 1.28374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.09845639D-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: 0.85647 0.14353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 -0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 -0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 -0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 -0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 -0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 -0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 -0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 0.00000 1.90719 A27 2.13875 0.00000 -0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 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0.00000 0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.607920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570494 2.601821 2 9 0 -3.556457 -0.945769 1.733654 3 9 0 -6.924672 -0.955659 -1.506396 4 8 0 -0.782368 0.315557 -1.214377 5 7 0 -2.183198 1.986167 0.810109 6 7 0 1.563179 -1.044155 0.236811 7 7 0 -1.974629 2.727574 -0.298770 8 7 0 -3.796989 3.457330 0.804354 9 7 0 8.658713 0.774848 -1.744836 10 6 0 -1.502787 -0.184658 -0.115626 11 6 0 -0.864154 -1.546697 0.272598 12 6 0 -1.375824 0.813211 1.055000 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773669 -2.474240 -0.935802 15 6 0 0.491475 -1.365339 0.888589 16 6 0 -3.929330 -0.768462 0.445783 17 6 0 -3.407583 -0.220028 -1.795905 18 6 0 2.655857 -0.935368 1.065364 19 6 0 -5.260857 -0.963163 0.138686 20 6 0 -4.734909 -0.405252 -2.157415 21 6 0 -3.278577 2.424586 1.443639 22 6 0 2.396177 -1.184051 2.385799 23 6 0 -5.638401 -0.773936 -1.178612 24 6 0 3.952388 -0.572936 0.483673 25 6 0 -2.967420 3.596914 -0.254016 26 6 0 5.120583 -0.540733 1.252547 27 6 0 4.028798 -0.250313 -0.875045 28 6 0 6.331268 -0.193750 0.685553 29 6 0 5.234924 0.097347 -1.453371 30 6 0 6.394925 0.127950 -0.674333 31 6 0 7.643816 0.485024 -1.264972 32 1 0 -1.519382 -1.987157 1.024908 33 1 0 -0.332477 1.112529 1.137394 34 1 0 -1.699296 0.378645 1.995724 35 1 0 -0.097708 -2.051114 -1.674389 36 1 0 -1.754208 -2.608768 -1.389380 37 1 0 -0.395084 -3.448610 -0.632410 38 1 0 -1.020622 1.253173 -1.304460 39 1 0 -2.679142 0.062838 -2.540883 40 1 0 -5.972219 -1.247838 0.898216 41 1 0 -5.068742 -0.268228 -3.174905 42 1 0 -3.646990 1.972230 2.349096 43 1 0 3.070682 -1.162159 3.224196 44 1 0 -3.088521 4.355639 -1.008759 45 1 0 5.089010 -0.794026 2.302688 46 1 0 3.126124 -0.275728 -1.466821 47 1 0 7.228938 -0.172612 1.286119 48 1 0 5.285630 0.346029 -2.503508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522095 4.239977 6.279265 0.000000 5 N 4.942330 3.366753 6.041698 2.975199 0.000000 6 N 2.557715 5.334875 8.665461 3.075118 4.852511 7 N 5.854568 4.486243 6.287089 2.842121 1.350110 8 N 7.009099 4.506521 5.881873 4.799369 2.183729 9 N 9.329630 12.816817 15.680988 9.467118 11.204556 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121585 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362340 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823169 14 C 3.953966 4.148027 6.361329 2.803685 4.993016 15 C 1.743805 4.156432 7.804039 2.978347 4.288663 16 C 5.208518 1.352435 3.580241 3.719489 3.281721 17 C 6.196503 3.606473 3.604841 2.741676 3.627358 18 C 2.533882 6.248166 9.919723 4.310849 5.658355 19 C 6.518451 2.334353 2.339793 4.850028 4.315245 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786234 3.394204 5.781243 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031226 5.788244 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621300 11.064235 5.107906 6.655899 25 C 6.973528 4.993372 6.160700 4.057591 2.083716 26 C 4.694501 8.699802 12.364146 6.454748 7.741201 27 C 4.962213 8.051402 10.994300 4.856199 6.813992 28 C 6.065376 9.971518 13.457530 7.380579 8.789977 29 C 6.276755 9.409229 12.205220 6.025988 7.982450 30 C 6.749416 10.294722 13.389482 7.200026 8.901727 31 C 8.172472 11.682682 14.641541 8.428040 10.155275 32 H 2.789562 2.395097 6.057116 3.295463 4.034117 33 H 3.240564 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979908 6.916334 2.506293 5.178961 36 H 4.821523 3.970769 5.429564 3.086548 5.112261 37 H 3.909517 4.675120 7.043733 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328356 3.895421 40 H 6.936102 2.573928 2.602825 5.817371 4.982292 41 H 8.297624 5.180735 2.588621 4.749472 5.411931 42 H 5.647357 2.983569 5.846414 4.863021 2.123997 43 H 2.443170 6.796140 11.060210 6.060575 6.583543 44 H 7.927233 5.987046 6.570660 4.656488 3.121263 45 H 4.424295 8.665503 12.604119 6.933542 7.927313 46 H 4.889414 7.439683 10.073846 3.961016 6.203989 47 H 6.763422 10.822329 14.447698 8.406652 9.668258 48 H 7.096962 9.889631 12.319907 6.203498 8.333878 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588300 10.907438 12.993790 0.000000 10 C 3.203606 2.955888 4.401568 10.335910 0.000000 11 C 2.479067 4.452978 5.824480 10.007228 1.553616 12 C 3.571691 2.419928 3.593915 10.417893 1.543447 13 C 4.634504 3.282764 4.147006 11.753359 1.526402 14 C 2.980104 5.376522 6.881287 10.009043 2.538993 15 C 1.294806 4.923762 6.454158 8.844156 2.525774 16 C 5.503392 4.074001 4.243041 12.870098 2.558148 17 C 5.433194 3.603211 4.520613 12.107348 2.540244 18 C 1.375602 6.059654 7.810451 6.845168 4.387781 19 C 6.825221 4.961068 4.703911 14.153542 3.846275 20 C 6.768044 4.570372 4.956945 13.451838 3.829383 21 C 6.077104 2.197288 1.320604 12.465428 3.520354 22 C 2.309027 6.450711 7.899284 7.753630 4.738970 23 C 7.344331 5.143726 5.022605 14.391901 4.310510 24 C 2.447715 6.828991 8.740636 5.378872 5.501714 25 C 6.504364 1.320374 1.351967 12.056266 4.057658 26 C 3.733669 7.964324 9.783070 4.820105 6.772571 27 C 2.818810 6.726146 8.820994 4.821162 5.583857 28 C 4.864076 8.859513 10.766898 3.501709 7.874922 29 C 4.200173 7.760725 9.897588 3.502327 6.875015 30 C 5.054680 8.772031 10.823419 2.586346 7.923619 31 C 6.447317 9.923562 12.000364 1.159432 9.242825 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009294 2.714332 4.196646 9.447898 2.149971 34 H 3.970123 3.295145 3.911263 11.019850 2.194021 35 H 2.724922 5.315169 7.083205 9.201409 2.808495 36 H 4.012177 5.451107 6.766311 10.954639 2.749904 37 H 3.220519 6.383693 7.831299 10.052180 3.485320 38 H 3.785401 2.023710 4.124756 9.701147 1.926958 39 H 5.190212 3.553059 4.895178 11.388047 2.706831 40 H 7.567110 5.763454 5.184500 15.004704 4.704684 41 H 7.498282 5.178853 5.597467 13.841102 4.699171 42 H 6.380140 3.221573 2.148080 13.023991 3.914669 43 H 3.348277 7.279868 8.623236 7.724595 5.746872 44 H 7.235159 2.096529 2.143890 12.302901 4.891476 45 H 4.094130 8.310491 9.963936 5.620195 7.047791 46 H 2.436317 6.033394 8.186784 5.638310 4.822949 47 H 5.827646 9.778987 11.618073 3.482617 8.843531 48 H 4.826863 7.952609 10.154610 3.483842 7.215692 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389899 3.844041 4.482840 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792898 2.523497 3.431467 5.994564 5.374468 22 C 3.902165 4.470803 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784126 5.159032 6.496034 24 C 4.918521 5.535130 6.990657 5.288240 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147304 6.638938 8.275036 6.577958 4.716045 27 C 5.190249 5.836617 7.009420 5.292753 4.106865 28 C 7.333151 7.781371 9.375354 7.636070 5.959617 29 C 6.548328 7.106784 8.274734 6.556228 5.488582 30 C 7.509685 7.990290 9.379768 7.630761 6.286761 31 C 8.881305 9.319007 10.677041 8.928587 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623096 34 H 2.715432 1.085561 2.893357 4.193994 3.011097 35 H 2.152355 4.157824 3.520288 1.086954 2.717771 36 H 2.163876 4.222335 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714897 3.897701 2.124624 3.555823 4.884033 40 H 5.154904 5.039776 3.415740 5.647353 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756031 6.230379 5.513560 43 H 4.933836 5.327186 7.129315 5.814308 3.485492 44 H 6.436401 4.443110 4.781298 7.211873 7.010413 45 H 6.334663 6.777464 8.535780 6.905211 4.843904 46 H 4.534673 5.273794 6.173960 4.508195 3.698186 47 H 8.271244 8.664132 10.352610 8.618361 6.853760 48 H 7.007784 7.566784 8.529131 6.864891 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183931 6.830073 4.136324 4.805879 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524544 4.140074 7.341906 5.119411 4.771192 26 C 9.088655 9.062314 2.503128 10.449566 10.429617 27 C 8.083617 7.493241 2.473753 9.371952 8.858388 28 C 10.279478 10.050053 3.768673 11.630495 11.427488 29 C 9.398933 8.655113 3.749947 10.668680 10.007290 30 C 10.423457 9.872598 4.258852 11.734938 11.240865 31 C 11.765867 11.086588 5.685746 13.061320 12.442744 32 H 2.761965 3.826883 4.305870 3.979018 4.792621 33 H 4.117499 4.453788 3.623426 5.440114 5.704456 34 H 2.948088 4.201561 4.643227 4.234827 5.203653 35 H 4.563074 3.784563 4.041443 5.579335 4.944270 36 H 3.389057 2.933427 5.317397 4.164083 3.785491 37 H 4.564711 4.566466 4.301984 5.517951 5.515591 38 H 3.951068 2.847705 4.891041 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695141 7.058894 4.013354 5.210051 43 H 7.541534 8.249663 2.209994 8.886760 9.511145 44 H 5.392500 4.653829 8.080509 5.858781 5.166825 45 H 9.207563 9.450928 2.733346 10.575030 10.795974 46 H 7.326682 6.542227 2.658615 8.566893 7.892372 47 H 11.205719 11.074145 4.641507 12.567280 12.451733 48 H 9.739399 8.740314 4.614600 10.950962 10.054622 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761881 8.799299 0.000000 24 C 7.886288 2.532456 9.735853 0.000000 25 C 2.086434 7.654699 5.205127 8.112680 0.000000 26 C 8.909294 3.020017 11.032709 1.398887 9.208998 27 C 8.119674 3.764362 9.686128 1.398585 8.008364 28 C 9.988969 4.399599 12.127849 2.417356 10.085511 29 C 9.289155 4.943650 10.911637 2.417915 8.997992 30 C 10.165480 5.203435 12.077609 2.792527 9.993192 31 C 11.419158 6.606940 13.342029 4.219441 11.104244 32 H 4.767975 4.222394 4.826357 5.677431 5.908833 33 H 3.239565 3.778671 6.088962 4.650615 3.879576 34 H 2.642878 4.400804 5.188584 5.927338 4.126346 35 H 6.314422 4.843179 5.707561 4.821361 6.492529 36 H 5.973638 5.788565 4.300929 6.341780 6.424284 37 H 6.864324 4.693501 5.911395 5.330634 7.509960 38 H 3.744679 5.588613 5.044689 5.591326 3.222821 39 H 4.670503 7.182325 3.363508 7.316375 4.219308 40 H 4.586926 8.499825 2.156208 9.956162 5.816191 41 H 5.637986 9.353351 2.136689 9.739550 5.280764 42 H 1.077129 6.817869 4.894064 8.228501 3.142867 43 H 7.506544 1.076265 9.766451 2.938547 8.438330 44 H 3.127194 8.502535 5.730905 8.723108 1.077017 45 H 9.006328 2.722201 11.278174 2.156295 9.524871 46 H 7.535427 4.024990 8.783403 2.139035 7.321170 47 H 10.824884 5.058446 13.115064 3.397051 10.979392 48 H 9.656398 5.881786 11.060929 3.397835 9.151028 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116269 8.060036 7.490505 8.366442 33 H 5.699334 4.992792 6.805588 6.224035 7.036313 34 H 6.921583 6.438009 8.156847 7.749760 8.526926 35 H 6.170800 4.572733 7.095835 5.753407 6.921180 36 H 7.649791 6.266578 8.689798 7.495006 8.626082 37 H 6.513939 5.464312 7.587817 6.704086 7.674488 38 H 6.889905 5.285973 7.752679 6.363173 7.526854 39 H 8.694258 6.918782 9.574091 7.988511 9.264284 40 H 11.120962 10.205873 12.350389 11.529940 12.542406 41 H 11.113007 9.383757 12.036150 10.452887 11.739910 42 H 9.186281 8.616990 10.345264 9.841867 10.648125 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822289 8.478732 10.597173 9.360046 10.388501 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353825 3.321062 0.000000 34 H 9.896323 2.563567 1.772995 0.000000 35 H 8.156643 3.051466 4.239089 4.683860 0.000000 36 H 9.894942 2.504062 4.717410 4.515151 1.770931 37 H 8.972042 2.479232 4.892864 4.822441 1.768374 38 H 8.698512 4.021748 2.540861 3.480893 3.450642 39 H 10.410075 4.273451 4.487584 4.651950 3.447232 40 H 13.895273 4.515573 6.118433 4.701898 6.463236 41 H 12.877281 5.761172 6.552451 6.205403 5.490119 42 H 11.948037 4.685823 3.632259 2.541240 6.706201 43 H 6.616601 5.156178 4.594610 5.160998 5.901277 44 H 11.411853 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835725 5.863906 6.895686 6.655784 46 H 4.585742 5.542420 4.546550 5.975123 3.686214 47 H 2.666960 8.938339 7.671291 8.973337 8.122384 48 H 2.667270 8.012594 6.738458 8.308631 5.950972 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052694 4.603201 2.386698 0.000000 40 H 4.987669 6.187943 5.968680 4.938585 0.000000 41 H 4.433099 6.198564 4.711740 2.494348 4.285583 42 H 6.208412 6.989262 4.556680 5.338015 4.228543 43 H 6.830616 5.666816 6.563637 8.233907 9.337643 44 H 7.101284 8.264535 3.740179 4.576367 6.584164 45 H 7.984628 6.762907 7.384454 9.194487 11.159268 46 H 5.409872 4.812726 4.422601 5.913489 9.450832 47 H 9.684526 8.516961 8.763515 10.624096 13.250551 48 H 7.715661 7.083136 6.483012 7.969893 11.868079 41 42 43 44 45 41 H 0.000000 42 H 6.128264 0.000000 43 H 10.392200 7.464403 0.000000 44 H 5.476642 4.155445 9.289768 0.000000 45 H 11.552507 9.163626 2.249078 10.215516 0.000000 46 H 8.370988 8.092565 4.774356 7.764096 4.281443 47 H 13.082156 11.136251 4.693233 11.498760 2.449256 48 H 10.394283 10.294854 6.323545 9.404130 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249818662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851609733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2616. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000637 -0.000003325 -0.000002101 2 9 0.000000393 -0.000003534 -0.000000876 3 9 0.000000162 -0.000000197 -0.000000681 4 8 -0.000000217 0.000001402 0.000000643 5 7 -0.000000575 -0.000001826 0.000003003 6 7 0.000000322 0.000000197 -0.000001373 7 7 -0.000000977 -0.000000251 0.000003930 8 7 -0.000001073 -0.000002351 0.000005131 9 7 -0.000000339 0.000005237 0.000000556 10 6 0.000000008 -0.000000377 -0.000000005 11 6 0.000000486 -0.000000609 -0.000001918 12 6 -0.000000201 -0.000001935 0.000001345 13 6 0.000000044 -0.000000292 -0.000000224 14 6 0.000000707 0.000001022 -0.000003193 15 6 0.000000451 -0.000001100 -0.000001766 16 6 0.000000270 -0.000001888 -0.000000684 17 6 -0.000000080 0.000001335 0.000000112 18 6 0.000000394 -0.000000578 -0.000001361 19 6 0.000000283 -0.000001905 -0.000000795 20 6 -0.000000037 0.000001408 -0.000000082 21 6 -0.000000770 -0.000002980 0.000003706 22 6 0.000000543 -0.000002509 -0.000001653 23 6 0.000000138 -0.000000213 -0.000000555 24 6 0.000000231 0.000000626 -0.000000908 25 6 -0.000001216 -0.000000630 0.000005327 26 6 0.000000197 -0.000000065 -0.000001002 27 6 -0.000000028 0.000002502 -0.000000441 28 6 0.000000054 0.000001115 -0.000000608 29 6 -0.000000130 0.000003702 -0.000000074 30 6 -0.000000011 0.000003036 -0.000000172 31 6 -0.000000480 0.000004150 0.000000363 32 1 0.000000693 -0.000001897 -0.000002483 33 1 -0.000000323 -0.000001656 0.000001686 34 1 -0.000000011 -0.000003293 0.000000774 35 1 0.000000519 0.000002257 -0.000002667 36 1 0.000000725 0.000001327 -0.000003312 37 1 0.000001048 0.000000732 -0.000004561 38 1 -0.000000528 0.000001460 0.000001927 39 1 -0.000000244 0.000002590 0.000000413 40 1 0.000000429 -0.000003176 -0.000001148 41 1 -0.000000169 0.000002690 0.000000127 42 1 -0.000000506 -0.000004417 0.000003109 43 1 0.000000576 -0.000003417 -0.000001671 44 1 -0.000001521 0.000000366 0.000006319 45 1 0.000000394 -0.000001509 -0.000001321 46 1 -0.000000048 0.000003033 -0.000000466 47 1 0.000000109 0.000000580 -0.000000612 48 1 -0.000000329 0.000005160 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000026 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 93 DE= 2.23D-11 DEPred=-1.61D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00128 0.00246 0.00319 0.00374 0.00628 Eigenvalues --- 0.00779 0.00982 0.01396 0.01506 0.01595 Eigenvalues --- 0.01715 0.01880 0.01964 0.02119 0.02126 Eigenvalues --- 0.02180 0.02187 0.02199 0.02228 0.02237 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02299 Eigenvalues --- 0.02302 0.02317 0.02322 0.02334 0.02483 Eigenvalues --- 0.02530 0.02559 0.03224 0.03478 0.04060 Eigenvalues --- 0.04949 0.05209 0.05346 0.05552 0.05672 Eigenvalues --- 0.05753 0.05899 0.05996 0.06361 0.06578 Eigenvalues --- 0.07745 0.08175 0.08611 0.09286 0.12401 Eigenvalues --- 0.14931 0.15383 0.15571 0.15916 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16015 Eigenvalues --- 0.16033 0.16062 0.16113 0.16805 0.17180 Eigenvalues --- 0.18011 0.19732 0.20586 0.22042 0.22126 Eigenvalues --- 0.22645 0.23087 0.23284 0.23910 0.24100 Eigenvalues --- 0.24281 0.24631 0.24750 0.25012 0.25064 Eigenvalues --- 0.25136 0.25901 0.26481 0.27350 0.27980 Eigenvalues --- 0.28950 0.29514 0.29986 0.30644 0.31848 Eigenvalues --- 0.33244 0.33771 0.34079 0.34830 0.34979 Eigenvalues --- 0.35047 0.35078 0.35357 0.35450 0.35820 Eigenvalues --- 0.35933 0.35944 0.35989 0.36053 0.36100 Eigenvalues --- 0.36182 0.36408 0.36514 0.36576 0.36712 Eigenvalues --- 0.37333 0.41534 0.42438 0.43015 0.43400 Eigenvalues --- 0.43735 0.44767 0.46165 0.46268 0.47056 Eigenvalues --- 0.47241 0.47499 0.48159 0.48382 0.48640 Eigenvalues --- 0.48680 0.49979 0.50556 0.50944 0.52763 Eigenvalues --- 0.53610 0.53816 0.56271 0.57496 0.61719 Eigenvalues --- 0.64719 0.65540 1.28372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.63945516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27988582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.232109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570533 2.601821 2 9 0 -3.556450 -0.945735 1.733666 3 9 0 -6.924682 -0.955647 -1.506366 4 8 0 -0.782366 0.315526 -1.214396 5 7 0 -2.183170 1.986170 0.810080 6 7 0 1.563171 -1.044163 0.236816 7 7 0 -1.974604 2.727562 -0.298809 8 7 0 -3.796947 3.457347 0.804322 9 7 0 8.658687 0.774923 -1.744816 10 6 0 -1.502783 -0.184671 -0.115636 11 6 0 -0.864161 -1.546712 0.272601 12 6 0 -1.375804 0.813209 1.054979 13 6 0 -2.968341 -0.395542 -0.486548 14 6 0 -0.773680 -2.474265 -0.935791 15 6 0 0.491469 -1.365358 0.888592 16 6 0 -3.929328 -0.768445 0.445795 17 6 0 -3.407588 -0.220052 -1.795905 18 6 0 2.655851 -0.935384 1.065368 19 6 0 -5.260858 -0.963139 0.138707 20 6 0 -4.734917 -0.405270 -2.157404 21 6 0 -3.278539 2.424606 1.443615 22 6 0 2.396174 -1.184084 2.385801 23 6 0 -5.638408 -0.773930 -1.178591 24 6 0 3.952378 -0.572937 0.483680 25 6 0 -2.967386 3.596912 -0.254057 26 6 0 5.120584 -0.540791 1.252540 27 6 0 4.028773 -0.250239 -0.875021 28 6 0 6.331265 -0.193790 0.685549 29 6 0 5.234895 0.097440 -1.453343 30 6 0 6.394907 0.127988 -0.674319 31 6 0 7.643794 0.485081 -1.264955 32 1 0 -1.519392 -1.987160 1.024913 33 1 0 -0.332454 1.112520 1.137360 34 1 0 -1.699271 0.378657 1.995711 35 1 0 -0.097714 -2.051152 -1.674380 36 1 0 -1.754219 -2.608790 -1.389370 37 1 0 -0.395104 -3.448636 -0.632389 38 1 0 -1.020615 1.253142 -1.304489 39 1 0 -2.679149 0.062795 -2.540891 40 1 0 -5.972219 -1.247796 0.898246 41 1 0 -5.068754 -0.268260 -3.174896 42 1 0 -3.646949 1.972263 2.349081 43 1 0 3.070679 -1.162197 3.224198 44 1 0 -3.088487 4.355629 -1.008807 45 1 0 5.089023 -0.794148 2.302666 46 1 0 3.126090 -0.275611 -1.466785 47 1 0 7.228943 -0.172697 1.286104 48 1 0 5.285590 0.346182 -2.503467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721172 4.673638 0.000000 4 O 4.522113 4.239975 6.279265 0.000000 5 N 4.942351 3.366746 6.041701 2.975199 0.000000 6 N 2.557715 5.334864 8.665459 3.075112 4.852486 7 N 5.854593 4.486235 6.287090 2.842121 1.350110 8 N 7.009118 4.506512 5.881881 4.799371 2.183729 9 N 9.329629 12.816788 15.680979 9.467094 11.204484 10 C 3.788366 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343816 2.384487 3.809189 12 C 3.545010 2.882658 6.362342 2.397899 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953956 4.148037 6.361335 2.803682 4.993016 15 C 1.743805 4.156427 7.804037 2.978353 4.288659 16 C 5.208518 1.352435 3.580241 3.719489 3.281718 17 C 6.196507 3.606473 3.604842 2.741676 3.627365 18 C 2.533882 6.248153 9.919720 4.310851 5.658337 19 C 6.518448 2.334353 2.339793 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586542 21 C 5.786251 3.394196 5.781251 4.212378 1.339189 22 C 1.710787 5.992981 10.103440 5.031239 5.788246 23 C 7.460358 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621283 11.064231 5.107899 6.655864 25 C 6.973551 4.993363 6.160703 4.057593 2.083716 26 C 4.694502 8.699792 12.364146 6.454756 7.741197 27 C 4.962211 8.051371 10.994288 4.856164 6.813907 28 C 6.065377 9.971504 13.457528 7.380579 8.789957 29 C 6.276753 9.409197 12.205208 6.025951 7.982360 30 C 6.749415 10.294697 13.389474 7.200007 8.901668 31 C 8.172471 11.682655 14.641532 8.428017 10.155208 32 H 2.789560 2.395100 6.057108 3.295463 4.034118 33 H 3.240594 3.871195 7.397572 2.523564 2.072565 34 H 3.183496 2.296039 6.430384 3.339085 2.055231 35 H 4.384610 4.979917 6.916347 2.506291 5.178961 36 H 4.821516 3.970786 5.429573 3.086541 5.112264 37 H 3.909500 4.675130 7.043736 3.828527 5.900425 38 H 5.132746 4.527241 6.306942 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895430 40 H 6.936096 2.573928 2.602825 5.817371 4.982289 41 H 8.297625 5.180735 2.588621 4.749472 5.411939 42 H 5.647369 2.983562 5.846423 4.863022 2.123997 43 H 2.443171 6.796130 11.060206 6.060589 6.583548 44 H 7.927258 5.987037 6.570662 4.656489 3.121263 45 H 4.424297 8.665503 12.604123 6.933564 7.927343 46 H 4.889410 7.439644 10.073830 3.960956 6.203871 47 H 6.763423 10.822320 14.447699 8.406660 9.668256 48 H 7.096960 9.889591 12.319891 6.203445 8.333759 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588299 10.907364 12.993703 0.000000 10 C 3.203595 2.955887 4.401568 10.335885 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571666 2.419928 3.593915 10.417837 1.543447 13 C 4.634497 3.282764 4.147009 11.753339 1.526401 14 C 2.980113 5.376520 6.881290 10.009060 2.538993 15 C 1.294806 4.923762 6.454153 8.844155 2.525774 16 C 5.503384 4.073996 4.243039 12.870077 2.558147 17 C 5.433191 3.603216 4.520624 12.107335 2.540244 18 C 1.375602 6.059642 7.810431 6.845167 4.387776 19 C 6.825216 4.961065 4.703910 14.153524 3.846275 20 C 6.768042 4.570377 4.956957 13.451829 3.829383 21 C 6.077078 2.197288 1.320604 12.465348 3.520355 22 C 2.309027 6.450721 7.899285 7.753629 4.738974 23 C 7.344327 5.143727 5.022611 14.391889 4.310510 24 C 2.447715 6.828961 8.740598 5.378871 5.501701 25 C 6.504343 1.320374 1.351967 12.056183 4.057658 26 C 3.733666 7.964327 9.783066 4.820105 6.772571 27 C 2.818810 6.726058 8.820900 4.821162 5.583823 28 C 4.864074 8.859499 10.766875 3.501709 7.874916 29 C 4.200172 7.760629 9.897484 3.502326 6.874980 30 C 5.054679 8.771973 10.823350 2.586346 7.923597 31 C 6.447315 9.923494 12.000284 1.159432 9.242801 32 H 3.318514 4.918136 5.905808 10.903843 2.133095 33 H 3.009261 2.714332 4.196646 9.447831 2.149970 34 H 3.970096 3.295145 3.911263 11.019794 2.194022 35 H 2.724928 5.315168 7.083208 9.201424 2.808496 36 H 4.012183 5.451105 6.766316 10.954654 2.749904 37 H 3.220536 6.383692 7.831301 10.052217 3.485320 38 H 3.785390 2.023710 4.124758 9.701106 1.926958 39 H 5.190211 3.553068 4.895192 11.388036 2.706832 40 H 7.567104 5.763449 5.184496 15.004685 4.704684 41 H 7.498282 5.178860 5.597483 13.841098 4.699171 42 H 6.380113 3.221573 2.148081 13.023912 3.914670 43 H 3.348277 7.279882 8.623240 7.724594 5.746877 44 H 7.235140 2.096529 2.143890 12.302815 4.891476 45 H 4.094127 8.310532 9.963970 5.620195 7.047805 46 H 2.436318 6.033266 8.186657 5.638310 4.822898 47 H 5.827644 9.778994 11.618072 3.482617 8.843532 48 H 4.826864 7.952478 10.154472 3.483841 7.215646 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847315 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844050 4.482836 17 C 3.536632 3.650111 1.392175 3.571939 4.870410 18 C 3.659602 4.394534 5.859301 4.258460 2.213747 19 C 4.437278 4.369052 2.443102 4.855185 5.814927 20 C 4.710687 4.804970 2.431594 4.632977 6.124947 21 C 4.792897 2.523497 3.431471 5.994567 5.374462 22 C 3.902165 4.470804 6.135976 4.769226 2.429484 23 C 5.049414 5.067311 2.784127 5.159038 6.496031 24 C 4.918520 5.535098 6.990648 5.288249 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155765 26 C 6.147302 6.638931 8.275036 6.577953 4.716044 27 C 5.190248 5.836546 7.009395 5.292782 4.106865 28 C 7.333149 7.781353 9.375350 7.636070 5.959616 29 C 6.548327 7.106711 8.274708 6.556257 5.488581 30 C 7.509683 7.990241 9.379752 7.630775 6.286760 31 C 8.881303 9.318954 10.677023 8.928603 7.695300 32 H 1.090549 2.804210 2.630060 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166253 2.623092 34 H 2.715431 1.085561 2.893360 4.193995 3.011087 35 H 2.152355 4.157821 3.520296 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753729 3.735310 39 H 3.714893 3.897705 2.124624 3.555817 4.884034 40 H 5.154905 5.039776 3.415740 5.647364 6.464764 41 H 5.585542 5.718330 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756035 6.230383 5.513551 43 H 4.933836 5.327190 7.129317 5.814304 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334659 6.777485 8.535790 6.905193 4.843902 46 H 4.534673 5.273697 6.173924 4.508242 3.698186 47 H 8.271242 8.664128 10.352611 8.618353 6.853759 48 H 7.007784 7.566692 8.529096 6.864932 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742691 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183941 6.830051 4.136326 4.805890 22 C 6.629355 7.218010 1.368512 7.983006 8.491156 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884222 7.712986 1.466531 9.227947 9.081440 25 C 4.524540 4.140083 7.341892 5.119408 4.771201 26 C 9.088651 9.062318 2.503127 10.449562 10.429621 27 C 8.083592 7.493224 2.473752 9.371933 8.858375 28 C 10.279469 10.050053 3.768673 11.630489 11.427489 29 C 9.398907 8.655094 3.749946 10.668659 10.007276 30 C 10.423439 9.872588 4.258851 11.734924 11.240858 31 C 11.765847 11.086576 5.685745 13.061304 12.442736 32 H 2.761963 3.826875 4.305871 3.979014 4.792612 33 H 4.117499 4.453789 3.623404 5.440114 5.704458 34 H 2.948090 4.201565 4.643203 4.234830 5.203658 35 H 4.563085 3.784569 4.041445 5.579347 4.944279 36 H 3.389071 2.933423 5.317400 4.164098 3.785490 37 H 4.564718 4.566463 4.301993 5.517957 5.515589 38 H 3.951066 2.847707 4.891040 4.997438 4.156181 39 H 3.342783 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635341 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348689 4.695151 7.058868 4.013358 5.210062 43 H 7.541529 8.249668 2.209993 8.886754 9.511147 44 H 5.392496 4.653837 8.080497 5.858778 5.166833 45 H 9.207567 9.450940 2.733346 10.575033 10.795983 46 H 7.326648 6.542199 2.658614 8.566867 7.892351 47 H 11.205715 11.074151 4.641507 12.567277 12.451739 48 H 9.739366 8.740287 4.614599 10.950935 10.054601 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761888 8.799297 0.000000 24 C 7.886248 2.532456 9.735848 0.000000 25 C 2.086434 7.654707 5.205130 8.112647 0.000000 26 C 8.909285 3.020019 11.032709 1.398886 9.209000 27 C 8.119586 3.764360 9.686113 1.398585 8.008271 28 C 9.988944 4.399600 12.127847 2.417355 10.085494 29 C 9.289059 4.943649 10.911621 2.417915 8.997888 30 C 10.165415 5.203435 12.077600 2.792527 9.993127 31 C 11.419084 6.606939 13.342018 4.219440 11.104168 32 H 4.767976 4.222393 4.826350 5.677432 5.908833 33 H 3.239565 3.778677 6.088963 4.650575 3.879576 34 H 2.642878 4.400796 5.188588 5.927303 4.126346 35 H 6.314424 4.843175 5.707573 4.821368 6.492531 36 H 5.973645 5.788563 4.300938 6.341787 6.424285 37 H 6.864326 4.693496 5.911398 5.330653 7.509961 38 H 3.744680 5.588627 5.044689 5.591312 3.222822 39 H 4.670515 7.182332 3.363508 7.316375 4.219321 40 H 4.586925 8.499816 2.156208 9.956151 5.816186 41 H 5.638000 9.353354 2.136689 9.739550 5.280776 42 H 1.077129 6.817860 4.894073 8.228459 3.142867 43 H 7.506544 1.076265 9.766447 2.938547 8.438341 44 H 3.127194 8.502546 5.730907 8.723077 1.077017 45 H 9.006356 2.722204 11.278179 2.156294 9.524913 46 H 7.535309 4.024987 8.783382 2.139035 7.321038 47 H 10.824878 5.058448 13.115065 3.397051 10.979398 48 H 9.656273 5.881783 11.060908 3.397835 9.150885 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116272 8.060035 7.490507 8.366443 33 H 5.699327 4.992703 6.805566 6.223945 7.036254 34 H 6.921569 6.437942 8.156822 7.749691 8.526876 35 H 6.170793 4.572762 7.095832 5.753435 6.921192 36 H 7.649786 6.266603 8.689797 7.495030 8.626094 37 H 6.513934 5.464367 7.587822 6.704141 7.674519 38 H 6.889914 5.285916 7.752677 6.363112 7.526822 39 H 8.694266 6.918766 9.574096 7.988494 9.264277 40 H 11.120956 10.205853 12.350380 11.529919 12.542390 41 H 11.113014 9.383749 12.036155 10.452878 11.739907 42 H 9.186266 8.616905 10.345235 9.841775 10.648060 43 H 2.911304 4.307343 4.244287 5.305648 5.283323 44 H 9.822295 8.478638 10.597160 9.359939 10.388436 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353761 3.321067 0.000000 34 H 9.896269 2.563571 1.772995 0.000000 35 H 8.156657 3.051466 4.239080 4.683858 0.000000 36 H 9.894956 2.504063 4.717407 4.515156 1.770931 37 H 8.972076 2.479231 4.892860 4.822442 1.768374 38 H 8.698474 4.021748 2.540859 3.480893 3.450641 39 H 10.410066 4.273443 4.487586 4.651955 3.447233 40 H 13.895255 4.515570 6.118433 4.701900 6.463249 41 H 12.877277 5.761162 6.552453 6.205408 5.490127 42 H 11.947964 4.685825 3.632259 2.541239 6.706204 43 H 6.616600 5.156178 4.594621 5.160992 5.901272 44 H 11.411775 6.843176 4.766499 5.174297 7.101728 45 H 4.570689 6.835721 5.863935 6.895697 6.655764 46 H 4.585742 5.542425 4.546428 5.975037 3.686266 47 H 2.666959 8.938337 7.671286 8.973324 8.122374 48 H 2.667270 8.012598 6.738346 8.308546 5.951013 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931907 4.790585 0.000000 39 H 3.052681 4.603193 2.386703 0.000000 40 H 4.987687 6.187952 5.968678 4.938585 0.000000 41 H 4.433094 6.198559 4.711743 2.494348 4.285583 42 H 6.208421 6.989264 4.556681 5.338026 4.228544 43 H 6.830613 5.666809 6.563654 8.233916 9.337633 44 H 7.101283 8.264536 3.740180 4.576380 6.584157 45 H 7.984611 6.762877 7.384486 9.194503 11.159268 46 H 5.409910 4.812808 4.422509 5.913461 9.450807 47 H 9.684519 8.516953 8.763526 10.624106 13.250546 48 H 7.715697 7.083210 6.482927 7.969866 11.868053 41 42 43 44 45 41 H 0.000000 42 H 6.128278 0.000000 43 H 10.392203 7.464395 0.000000 44 H 5.476654 4.155445 9.289783 0.000000 45 H 11.552518 9.163645 2.249087 10.215563 0.000000 46 H 8.370972 8.092455 4.774351 7.763961 4.281442 47 H 13.082164 11.136238 4.693238 11.498770 2.449257 48 H 10.394267 10.294737 6.323542 9.403980 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260802017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862593063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1325 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 3.40D-15 for 3323 2921. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000626 -0.000003346 -0.000002068 2 9 0.000000370 -0.000003542 -0.000000903 3 9 0.000000193 -0.000000191 -0.000000677 4 8 -0.000000257 0.000001402 0.000000585 5 7 -0.000000673 -0.000001881 0.000003012 6 7 0.000000328 0.000000183 -0.000001387 7 7 -0.000000869 -0.000000173 0.000004035 8 7 -0.000001083 -0.000002369 0.000005239 9 7 -0.000000374 0.000005188 0.000000565 10 6 0.000000037 -0.000000354 0.000000022 11 6 0.000000476 -0.000000633 -0.000001820 12 6 -0.000000186 -0.000001888 0.000001384 13 6 0.000000070 -0.000000272 -0.000000271 14 6 0.000000722 0.000001008 -0.000003234 15 6 0.000000519 -0.000001015 -0.000001794 16 6 0.000000202 -0.000001900 -0.000000605 17 6 -0.000000072 0.000001363 0.000000111 18 6 0.000000298 -0.000000636 -0.000001360 19 6 0.000000338 -0.000001909 -0.000000766 20 6 -0.000000060 0.000001406 -0.000000074 21 6 -0.000000711 -0.000003074 0.000003659 22 6 0.000000521 -0.000002473 -0.000001608 23 6 0.000000126 -0.000000222 -0.000000590 24 6 0.000000243 0.000000615 -0.000000893 25 6 -0.000001289 -0.000000651 0.000005211 26 6 0.000000238 -0.000000037 -0.000000944 27 6 -0.000000025 0.000002514 -0.000000590 28 6 0.000000045 0.000001087 -0.000000448 29 6 -0.000000215 0.000003669 -0.000000103 30 6 -0.000000068 0.000003018 -0.000000238 31 6 -0.000000331 0.000004241 0.000000303 32 1 0.000000733 -0.000001921 -0.000002504 33 1 -0.000000318 -0.000001666 0.000001720 34 1 -0.000000043 -0.000003314 0.000000717 35 1 0.000000515 0.000002246 -0.000002671 36 1 0.000000728 0.000001334 -0.000003302 37 1 0.000001037 0.000000740 -0.000004563 38 1 -0.000000551 0.000001460 0.000001920 39 1 -0.000000220 0.000002619 0.000000413 40 1 0.000000436 -0.000003187 -0.000001150 41 1 -0.000000181 0.000002699 0.000000121 42 1 -0.000000508 -0.000004379 0.000003065 43 1 0.000000572 -0.000003412 -0.000001668 44 1 -0.000001507 0.000000384 0.000006304 45 1 0.000000398 -0.000001481 -0.000001326 46 1 -0.000000031 0.000003015 -0.000000447 47 1 0.000000124 0.000000595 -0.000000599 48 1 -0.000000324 0.000005138 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000032 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= -3.82D-11 DEPred=-1.23D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00231 0.00320 0.00348 0.00630 Eigenvalues --- 0.00786 0.00982 0.01406 0.01507 0.01595 Eigenvalues --- 0.01715 0.01880 0.01963 0.02119 0.02126 Eigenvalues --- 0.02180 0.02187 0.02197 0.02228 0.02237 Eigenvalues --- 0.02240 0.02250 0.02257 0.02285 0.02298 Eigenvalues --- 0.02304 0.02317 0.02322 0.02334 0.02483 Eigenvalues --- 0.02531 0.02561 0.03214 0.03461 0.04065 Eigenvalues --- 0.04949 0.05217 0.05353 0.05541 0.05672 Eigenvalues --- 0.05755 0.05884 0.06003 0.06362 0.06589 Eigenvalues --- 0.07739 0.08152 0.08651 0.09298 0.12442 Eigenvalues --- 0.14949 0.15375 0.15586 0.15906 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16016 Eigenvalues --- 0.16033 0.16062 0.16116 0.16796 0.17193 Eigenvalues --- 0.18042 0.19759 0.20648 0.22047 0.22123 Eigenvalues --- 0.22620 0.23093 0.23292 0.23909 0.24102 Eigenvalues --- 0.24251 0.24612 0.24754 0.25014 0.25067 Eigenvalues --- 0.25133 0.25907 0.26442 0.27353 0.27973 Eigenvalues --- 0.28963 0.29492 0.29985 0.30689 0.31882 Eigenvalues --- 0.33264 0.33771 0.34064 0.34796 0.34979 Eigenvalues --- 0.35050 0.35080 0.35358 0.35438 0.35813 Eigenvalues --- 0.35934 0.35944 0.35985 0.36054 0.36095 Eigenvalues --- 0.36174 0.36405 0.36512 0.36578 0.36718 Eigenvalues --- 0.37375 0.41571 0.42463 0.43018 0.43319 Eigenvalues --- 0.43701 0.44787 0.46174 0.46318 0.47118 Eigenvalues --- 0.47252 0.47496 0.48160 0.48377 0.48644 Eigenvalues --- 0.48677 0.50062 0.50525 0.50880 0.52766 Eigenvalues --- 0.53596 0.53819 0.56259 0.57487 0.61720 Eigenvalues --- 0.64689 0.65548 1.28358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.11837408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52451818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 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2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 -0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 1.06231 -0.00000 0.00000 -0.00000 -0.00000 1.06231 D12 3.13015 0.00000 0.00000 -0.00000 -0.00000 3.13015 D13 1.96865 -0.00000 0.00000 -0.00001 -0.00001 1.96865 D14 -2.23947 0.00000 0.00000 -0.00001 -0.00001 -2.23948 D15 -0.17163 0.00000 0.00000 -0.00001 -0.00001 -0.17164 D16 -0.02124 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12625 0.00000 0.00000 0.00000 0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 0.00000 0.00000 -3.01556 D19 0.13193 0.00000 0.00000 0.00001 0.00001 0.13194 D20 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 -0.00000 0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92046 -0.00000 0.00000 -0.00001 -0.00001 -0.92047 D31 1.23291 -0.00000 0.00000 -0.00001 -0.00001 1.23290 D32 -3.00053 -0.00000 0.00000 -0.00001 -0.00001 -3.00054 D33 -2.98168 -0.00000 0.00000 -0.00001 -0.00001 -2.98169 D34 -0.82831 -0.00000 0.00000 -0.00001 -0.00001 -0.82832 D35 1.22145 -0.00000 0.00000 -0.00001 -0.00001 1.22144 D36 1.17438 -0.00000 0.00000 -0.00001 -0.00001 1.17437 D37 -2.95543 -0.00000 0.00000 -0.00001 -0.00001 -2.95544 D38 -0.90568 -0.00000 0.00000 -0.00001 -0.00001 -0.90569 D39 1.28834 -0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 0.00000 0.00000 -0.00000 -0.00000 -0.83375 D46 -2.91595 0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03833 -0.00000 0.00000 -0.00001 -0.00001 -3.03834 D49 0.10363 -0.00000 0.00000 -0.00001 -0.00001 0.10362 D50 1.18571 -0.00000 0.00000 -0.00001 -0.00001 1.18571 D51 -1.95551 -0.00000 0.00000 -0.00001 -0.00001 -1.95552 D52 -0.93555 0.00000 0.00000 -0.00001 -0.00001 -0.93555 D53 2.20642 0.00000 0.00000 -0.00001 -0.00001 2.20641 D54 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97207 -0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13952 D59 1.04899 0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 -0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84717 -0.00000 0.00000 -0.00003 -0.00003 1.84714 D64 -1.28745 -0.00000 0.00000 -0.00003 -0.00003 -1.28748 D65 -2.27401 -0.00000 0.00000 -0.00003 -0.00003 -2.27404 D66 0.87455 -0.00000 0.00000 -0.00003 -0.00003 0.87453 D67 -0.18417 -0.00000 0.00000 -0.00003 -0.00003 -0.18420 D68 2.96439 -0.00000 0.00000 -0.00003 -0.00003 2.96437 D69 0.00592 -0.00000 0.00000 0.00000 0.00000 0.00592 D70 3.13919 0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D72 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D73 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D74 0.00717 -0.00000 0.00000 0.00000 0.00000 0.00717 D75 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D76 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13407 D77 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D82 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D87 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14078 D88 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.05885 -0.00000 0.00000 -0.00004 -0.00004 -3.05889 D90 0.08255 -0.00000 0.00000 -0.00004 -0.00004 0.08250 D91 0.08578 -0.00000 0.00000 -0.00005 -0.00005 0.08573 D92 -3.05601 -0.00000 0.00000 -0.00005 -0.00005 -3.05606 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.452234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570487 2.601823 2 9 0 -3.556458 -0.945774 1.733652 3 9 0 -6.924670 -0.955660 -1.506400 4 8 0 -0.782367 0.315562 -1.214373 5 7 0 -2.183202 1.986168 0.810112 6 7 0 1.563180 -1.044154 0.236812 7 7 0 -1.974629 2.727577 -0.298765 8 7 0 -3.796997 3.457324 0.804351 9 7 0 8.658715 0.774837 -1.744840 10 6 0 -1.502787 -0.184656 -0.115624 11 6 0 -0.864153 -1.546695 0.272599 12 6 0 -1.375827 0.813212 1.055004 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474237 -0.935801 15 6 0 0.491476 -1.365336 0.888590 16 6 0 -3.929329 -0.768465 0.445782 17 6 0 -3.407582 -0.220024 -1.795905 18 6 0 2.655859 -0.935365 1.065364 19 6 0 -5.260856 -0.963166 0.138683 20 6 0 -4.734907 -0.405249 -2.157415 21 6 0 -3.278585 2.424582 1.443637 22 6 0 2.396178 -1.184045 2.385800 23 6 0 -5.638400 -0.773936 -1.178614 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967424 3.596913 -0.254016 26 6 0 5.120585 -0.540733 1.252546 27 6 0 4.028799 -0.250315 -0.875046 28 6 0 6.331270 -0.193752 0.685551 29 6 0 5.234925 0.097342 -1.453372 30 6 0 6.394927 0.127946 -0.674336 31 6 0 7.643818 0.485016 -1.264976 32 1 0 -1.519380 -1.987156 1.024909 33 1 0 -0.332480 1.112532 1.137398 34 1 0 -1.699299 0.378645 1.995727 35 1 0 -0.097708 -2.051109 -1.674388 36 1 0 -1.754206 -2.608767 -1.389378 37 1 0 -0.395080 -3.448606 -0.632410 38 1 0 -1.020621 1.253178 -1.304454 39 1 0 -2.679141 0.062844 -2.540881 40 1 0 -5.972218 -1.247845 0.898212 41 1 0 -5.068740 -0.268222 -3.174906 42 1 0 -3.647001 1.972224 2.349092 43 1 0 3.070682 -1.162151 3.224198 44 1 0 -3.088524 4.355638 -1.008758 45 1 0 5.089012 -0.794025 2.302687 46 1 0 3.126125 -0.275729 -1.466821 47 1 0 7.228940 -0.172615 1.286116 48 1 0 5.285631 0.346023 -2.503510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522092 4.239976 6.279265 0.000000 5 N 4.942327 3.366755 6.041697 2.975197 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852514 7 N 5.854563 4.486247 6.287091 2.842120 1.350111 8 N 7.009097 4.506521 5.881865 4.799366 2.183729 9 N 9.329630 12.816819 15.680987 9.467120 11.204564 10 C 3.788352 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121584 6.343818 2.384487 3.809190 12 C 3.544987 2.882663 6.362339 2.397899 1.444871 13 C 4.969664 2.361766 4.123880 2.411195 2.823168 14 C 3.953967 4.148024 6.361328 2.803686 4.993016 15 C 1.743805 4.156432 7.804040 2.978346 4.288664 16 C 5.208518 1.352435 3.580241 3.719489 3.281721 17 C 6.196502 3.606473 3.604841 2.741675 3.627356 18 C 2.533882 6.248167 9.919724 4.310849 5.658358 19 C 6.518451 2.334353 2.339794 4.850027 4.315245 20 C 7.350029 4.101380 2.349858 4.126920 4.586533 21 C 5.786233 3.394204 5.781236 4.212373 1.339189 22 C 1.710787 5.992991 10.103445 5.031224 5.788243 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107907 6.655904 25 C 6.973524 4.993374 6.160697 4.057588 2.083716 26 C 4.694501 8.699804 12.364146 6.454748 7.741206 27 C 4.962213 8.051403 10.994299 4.856200 6.813997 28 C 6.065377 9.971520 13.457530 7.380579 8.789983 29 C 6.276755 9.409231 12.205219 6.025989 7.982457 30 C 6.749416 10.294724 13.389481 7.200027 8.901734 31 C 8.172472 11.682684 14.641540 8.428041 10.155282 32 H 2.789563 2.395095 6.057117 3.295464 4.034117 33 H 3.240560 3.871198 7.397571 2.523566 2.072565 34 H 3.183482 2.296042 6.430379 3.339085 2.055231 35 H 4.384621 4.979905 6.916331 2.506293 5.178960 36 H 4.821524 3.970765 5.429563 3.086551 5.112261 37 H 3.909520 4.675118 7.043734 3.828529 5.900425 38 H 5.132719 4.527245 6.306944 0.971598 2.521955 39 H 6.389898 4.478686 4.486872 2.328355 3.895418 40 H 6.936102 2.573928 2.602826 5.817371 4.982293 41 H 8.297625 5.180735 2.588621 4.749471 5.411928 42 H 5.647358 2.983568 5.846404 4.863018 2.123997 43 H 2.443170 6.796141 11.060211 6.060572 6.583541 44 H 7.927229 5.987048 6.570658 4.656485 3.121264 45 H 4.424296 8.665506 12.604120 6.933541 7.927317 46 H 4.889413 7.439684 10.073845 3.961018 6.203994 47 H 6.763422 10.822332 14.447698 8.406652 9.668264 48 H 7.096962 9.889632 12.319905 6.203500 8.333884 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022599 2.251759 0.000000 9 N 7.588300 10.907444 12.993801 0.000000 10 C 3.203607 2.955888 4.401565 10.335913 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571695 2.419928 3.593915 10.417899 1.543447 13 C 4.634504 3.282766 4.147001 11.753360 1.526401 14 C 2.980103 5.376522 6.881284 10.009039 2.538993 15 C 1.294806 4.923761 6.454158 8.844156 2.525774 16 C 5.503393 4.074004 4.243038 12.870100 2.558147 17 C 5.433194 3.603211 4.520604 12.107348 2.540244 18 C 1.375602 6.059655 7.810454 6.845168 4.387782 19 C 6.825222 4.961072 4.703906 14.153543 3.846275 20 C 6.768044 4.570373 4.956935 13.451837 3.829383 21 C 6.077108 2.197288 1.320604 12.465439 3.520352 22 C 2.309027 6.450708 7.899285 7.753630 4.738969 23 C 7.344331 5.143728 5.022597 14.391900 4.310509 24 C 2.447715 6.828993 8.740642 5.378872 5.501715 25 C 6.504366 1.320374 1.351967 12.056275 4.057656 26 C 3.733668 7.964326 9.783078 4.820105 6.772572 27 C 2.818809 6.726150 8.821000 4.821162 5.583858 28 C 4.864076 8.859515 10.766906 3.501709 7.874923 29 C 4.200172 7.760729 9.897596 3.502327 6.875017 30 C 5.054680 8.772036 10.823428 2.586346 7.923621 31 C 6.447316 9.923566 12.000374 1.159432 9.242827 32 H 3.318513 4.918137 5.905807 10.903840 2.133096 33 H 3.009298 2.714330 4.196647 9.447906 2.149971 34 H 3.970127 3.295145 3.911263 11.019858 2.194021 35 H 2.724921 5.315168 7.083200 9.201407 2.808495 36 H 4.012176 5.451109 6.766307 10.954636 2.749905 37 H 3.220516 6.383693 7.831296 10.052173 3.485320 38 H 3.785401 2.023708 4.124753 9.701149 1.926958 39 H 5.190213 3.553058 4.895168 11.388046 2.706831 40 H 7.567110 5.763458 5.184497 15.004705 4.704684 41 H 7.498283 5.178852 5.597455 13.841101 4.699171 42 H 6.380145 3.221573 2.148080 13.024004 3.914666 43 H 3.348277 7.279864 8.623238 7.724595 5.746871 44 H 7.235160 2.096529 2.143890 12.302909 4.891474 45 H 4.094130 8.310492 9.963942 5.620194 7.047793 46 H 2.436316 6.033398 8.186790 5.638310 4.822950 47 H 5.827646 9.778990 11.618082 3.482617 8.843533 48 H 4.826863 7.952615 10.154618 3.483842 7.215694 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389899 3.844039 4.482840 17 C 3.536636 3.650107 1.392175 3.571941 4.870411 18 C 3.659602 4.394555 5.859306 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855174 5.814931 20 C 4.710691 4.804966 2.431594 4.632977 6.124949 21 C 4.792896 2.523497 3.431462 5.994561 5.374469 22 C 3.902165 4.470802 6.135975 4.769229 2.429484 23 C 5.049416 5.067308 2.784126 5.159031 6.496034 24 C 4.918521 5.535135 6.990658 5.288238 3.573483 25 C 5.581915 3.463481 3.999214 6.491244 6.155765 26 C 6.147304 6.638942 8.275037 6.577956 4.716045 27 C 5.190248 5.836622 7.009420 5.292750 4.106865 28 C 7.333151 7.781376 9.375355 7.636068 5.959617 29 C 6.548327 7.106789 8.274734 6.556224 5.488581 30 C 7.509684 7.990295 9.379769 7.630758 6.286761 31 C 8.881304 9.319014 10.677042 8.928583 7.695300 32 H 1.090549 2.804206 2.630066 2.153536 2.109214 33 H 2.846408 1.088556 3.443722 4.166258 2.623097 34 H 2.715433 1.085561 2.893357 4.193994 3.011099 35 H 2.152355 4.157824 3.520286 1.086954 2.717772 36 H 2.163876 4.222335 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727533 38 H 3.217277 2.426270 2.679708 3.753733 3.735304 39 H 3.714898 3.897700 2.124624 3.555825 4.884033 40 H 5.154903 5.039776 3.415740 5.647351 6.464769 41 H 5.585546 5.718325 3.413964 5.322381 6.973640 42 H 4.943567 2.859407 3.756025 6.230376 5.513562 43 H 4.933836 5.327185 7.129315 5.814308 3.485492 44 H 6.436400 4.443110 4.781296 7.211870 7.010412 45 H 6.334663 6.777468 8.535781 6.905211 4.843904 46 H 4.534673 5.273799 6.173960 4.508192 3.698186 47 H 8.271244 8.664137 10.352611 8.618358 6.853760 48 H 7.007783 7.566790 8.529131 6.864887 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408039 4.183923 6.830078 4.136320 4.805871 22 C 6.629361 7.218007 1.368512 7.983013 8.491154 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524544 4.140068 7.341908 5.119411 4.771187 26 C 9.088657 9.062314 2.503128 10.449567 10.429617 27 C 8.083617 7.493241 2.473752 9.371952 8.858387 28 C 10.279479 10.050052 3.768673 11.630497 11.427487 29 C 9.398934 8.655112 3.749947 10.668680 10.007288 30 C 10.423458 9.872597 4.258852 11.734939 11.240864 31 C 11.765868 11.086587 5.685746 13.061321 12.442743 32 H 2.761966 3.826885 4.305870 3.979019 4.792623 33 H 4.117499 4.453787 3.623429 5.440114 5.704455 34 H 2.948089 4.201560 4.643231 4.234827 5.203653 35 H 4.563072 3.784561 4.041443 5.579332 4.944268 36 H 3.389054 2.933430 5.317396 4.164080 3.785492 37 H 4.564710 4.566468 4.301982 5.517950 5.515593 38 H 3.951070 2.847706 4.891039 4.997441 4.156181 39 H 3.342784 1.079644 6.516414 3.859795 2.142973 40 H 2.146600 3.859021 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348682 4.695133 7.058900 4.013347 5.210041 43 H 7.541534 8.249663 2.209994 8.886761 9.511145 44 H 5.392501 4.653824 8.080509 5.858782 5.166820 45 H 9.207564 9.450929 2.733346 10.575032 10.795974 46 H 7.326682 6.542226 2.658615 8.566893 7.892371 47 H 11.205720 11.074145 4.641507 12.567282 12.451733 48 H 9.739400 8.740313 4.614599 10.950961 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761874 8.799300 0.000000 24 C 7.886295 2.532457 9.735853 0.000000 25 C 2.086434 7.654698 5.205124 8.112684 0.000000 26 C 8.909302 3.020018 11.032709 1.398887 9.209002 27 C 8.119681 3.764362 9.686127 1.398585 8.008369 28 C 9.988979 4.399600 12.127849 2.417356 10.085516 29 C 9.289164 4.943650 10.911636 2.417915 8.997998 30 C 10.165490 5.203436 12.077609 2.792527 9.993198 31 C 11.419168 6.606940 13.342029 4.219441 11.104251 32 H 4.767974 4.222394 4.826359 5.677431 5.908833 33 H 3.239567 3.778670 6.088961 4.650620 3.879576 34 H 2.642878 4.400805 5.188584 5.927343 4.126346 35 H 6.314418 4.843181 5.707559 4.821360 6.492525 36 H 5.973635 5.788566 4.300928 6.341779 6.424283 37 H 6.864322 4.693501 5.911396 5.330630 7.509958 38 H 3.744676 5.588609 5.044691 5.591326 3.222818 39 H 4.670495 7.182324 3.363508 7.316375 4.219301 40 H 4.586923 8.499826 2.156208 9.956163 5.816192 41 H 5.637977 9.353351 2.136689 9.739549 5.280757 42 H 1.077129 6.817873 4.894055 8.228510 3.142866 43 H 7.506547 1.076265 9.766451 2.938547 8.438328 44 H 3.127194 8.502533 5.730903 8.723110 1.077017 45 H 9.006336 2.722201 11.278175 2.156295 9.524874 46 H 7.535433 4.024990 8.783402 2.139035 7.321174 47 H 10.824894 5.058446 13.115064 3.397051 10.979397 48 H 9.656406 5.881786 11.060927 3.397835 9.151034 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116268 8.060036 7.490504 8.366442 33 H 5.699339 4.992798 6.805595 6.224042 7.036320 34 H 6.921589 6.438015 8.156852 7.749766 8.526932 35 H 6.170800 4.572731 7.095833 5.753405 6.921178 36 H 7.649790 6.266576 8.689796 7.495003 8.626080 37 H 6.513935 5.464306 7.587811 6.704080 7.674482 38 H 6.889904 5.285974 7.752679 6.363174 7.526855 39 H 8.694258 6.918781 9.574091 7.988510 9.264283 40 H 11.120964 10.205873 12.350391 11.529940 12.542407 41 H 11.113007 9.383756 12.036149 10.452885 11.739908 42 H 9.186290 8.616998 10.345276 9.841876 10.648136 43 H 2.911301 4.307346 4.244286 5.305651 5.283325 44 H 9.822292 8.478736 10.597177 9.360051 10.388506 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353832 3.321061 0.000000 34 H 9.896329 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683861 0.000000 36 H 9.894940 2.504062 4.717411 4.515151 1.770931 37 H 8.972035 2.479232 4.892864 4.822442 1.768374 38 H 8.698513 4.021748 2.540858 3.480892 3.450642 39 H 10.410074 4.273453 4.487582 4.651950 3.447231 40 H 13.895274 4.515573 6.118433 4.701898 6.463232 41 H 12.877279 5.761174 6.552449 6.205402 5.490118 42 H 11.948049 4.685822 3.632261 2.541241 6.706198 43 H 6.616601 5.156178 4.594609 5.160999 5.901279 44 H 11.411859 6.843176 4.766498 5.174297 7.101722 45 H 4.570689 6.835725 5.863910 6.895691 6.655784 46 H 4.585742 5.542419 4.546556 5.975128 3.686212 47 H 2.666960 8.938338 7.671297 8.973343 8.122383 48 H 2.667271 8.012593 6.738466 8.308637 5.950969 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931918 4.790587 0.000000 39 H 3.052699 4.603203 2.386699 0.000000 40 H 4.987665 6.187942 5.968682 4.938585 0.000000 41 H 4.433102 6.198566 4.711742 2.494348 4.285583 42 H 6.208407 6.989260 4.556677 5.338007 4.228537 43 H 6.830617 5.666816 6.563632 8.233906 9.337644 44 H 7.101283 8.264533 3.740176 4.576360 6.584166 45 H 7.984628 6.762904 7.384452 9.194487 11.159271 46 H 5.409870 4.812720 4.422603 5.913488 9.450832 47 H 9.684525 8.516956 8.763515 10.624096 13.250553 48 H 7.715658 7.083129 6.483015 7.969892 11.868079 41 42 43 44 45 41 H 0.000000 42 H 6.128254 0.000000 43 H 10.392200 7.464408 0.000000 44 H 5.476635 4.155444 9.289765 0.000000 45 H 11.552507 9.163636 2.249079 10.215518 0.000000 46 H 8.370986 8.092572 4.774356 7.764100 4.281443 47 H 13.082155 11.136262 4.693235 11.498764 2.449256 48 H 10.394280 10.294863 6.323546 9.404136 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250788197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852579192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3319 1609. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 1291 809. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000637 -0.000003294 -0.000002121 2 9 0.000000358 -0.000003508 -0.000000967 3 9 0.000000164 -0.000000202 -0.000000665 4 8 -0.000000131 0.000001327 0.000000653 5 7 -0.000000481 -0.000001809 0.000002943 6 7 0.000000366 0.000000202 -0.000001412 7 7 -0.000001153 -0.000000392 0.000003999 8 7 -0.000001115 -0.000002282 0.000004904 9 7 -0.000000400 0.000005286 0.000000568 10 6 0.000000103 -0.000000319 -0.000000122 11 6 0.000000471 -0.000000551 -0.000001903 12 6 -0.000000223 -0.000001752 0.000001359 13 6 -0.000000024 -0.000000343 -0.000000194 14 6 0.000000700 0.000000958 -0.000003217 15 6 0.000000433 -0.000001129 -0.000001724 16 6 0.000000232 -0.000001950 -0.000000548 17 6 -0.000000070 0.000001321 0.000000092 18 6 0.000000302 -0.000000557 -0.000001294 19 6 0.000000380 -0.000001883 -0.000000768 20 6 -0.000000084 0.000001400 -0.000000085 21 6 -0.000000635 -0.000003061 0.000003801 22 6 0.000000598 -0.000002543 -0.000001691 23 6 0.000000118 -0.000000200 -0.000000629 24 6 0.000000198 0.000000626 -0.000000903 25 6 -0.000001193 -0.000000439 0.000005424 26 6 0.000000249 -0.000000078 -0.000000988 27 6 0.000000013 0.000002532 -0.000000517 28 6 0.000000094 0.000001132 -0.000000645 29 6 -0.000000144 0.000003710 -0.000000059 30 6 -0.000000111 0.000003047 -0.000000120 31 6 -0.000000359 0.000004067 0.000000341 32 1 0.000000667 -0.000001899 -0.000002480 33 1 -0.000000320 -0.000001668 0.000001741 34 1 -0.000000020 -0.000003342 0.000000777 35 1 0.000000535 0.000002277 -0.000002681 36 1 0.000000719 0.000001338 -0.000003314 37 1 0.000001043 0.000000740 -0.000004558 38 1 -0.000000572 0.000001416 0.000001943 39 1 -0.000000247 0.000002597 0.000000425 40 1 0.000000414 -0.000003178 -0.000001151 41 1 -0.000000161 0.000002692 0.000000128 42 1 -0.000000533 -0.000004471 0.000003137 43 1 0.000000584 -0.000003417 -0.000001683 44 1 -0.000001510 0.000000341 0.000006330 45 1 0.000000381 -0.000001522 -0.000001296 46 1 -0.000000045 0.000003036 -0.000000462 47 1 0.000000101 0.000000577 -0.000000620 48 1 -0.000000328 0.000005163 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006330 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000043 Search for a local minimum. Step number 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= 2.91D-11 DEPred=-1.45D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00132 0.00247 0.00323 0.00389 0.00636 Eigenvalues --- 0.00777 0.00985 0.01397 0.01510 0.01595 Eigenvalues --- 0.01711 0.01882 0.01964 0.02120 0.02126 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02237 Eigenvalues --- 0.02241 0.02251 0.02258 0.02285 0.02300 Eigenvalues --- 0.02303 0.02317 0.02322 0.02334 0.02485 Eigenvalues --- 0.02531 0.02562 0.03205 0.03489 0.04055 Eigenvalues --- 0.04950 0.05212 0.05351 0.05544 0.05672 Eigenvalues --- 0.05754 0.05900 0.05986 0.06367 0.06536 Eigenvalues --- 0.07745 0.08146 0.08629 0.09278 0.12465 Eigenvalues --- 0.14841 0.15383 0.15598 0.15920 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16017 Eigenvalues --- 0.16033 0.16062 0.16115 0.16838 0.17190 Eigenvalues --- 0.17999 0.19705 0.20698 0.22055 0.22128 Eigenvalues --- 0.22633 0.23044 0.23297 0.23900 0.24076 Eigenvalues --- 0.24276 0.24615 0.24748 0.25018 0.25069 Eigenvalues --- 0.25140 0.25907 0.26486 0.27354 0.27912 Eigenvalues --- 0.28976 0.29517 0.30010 0.30691 0.31808 Eigenvalues --- 0.33259 0.33766 0.34052 0.34858 0.34979 Eigenvalues --- 0.35052 0.35104 0.35363 0.35463 0.35817 Eigenvalues --- 0.35934 0.35947 0.35993 0.36055 0.36096 Eigenvalues --- 0.36180 0.36403 0.36514 0.36578 0.36724 Eigenvalues --- 0.37405 0.41611 0.42466 0.43018 0.43293 Eigenvalues --- 0.43701 0.44747 0.46150 0.46252 0.47139 Eigenvalues --- 0.47246 0.47500 0.48161 0.48389 0.48671 Eigenvalues --- 0.48685 0.50011 0.50566 0.51103 0.52726 Eigenvalues --- 0.53611 0.53834 0.56319 0.57544 0.61672 Eigenvalues --- 0.64741 0.65541 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.74828825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31701810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95405 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 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0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 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0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.309938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570528 2.601827 2 9 0 -3.556451 -0.945733 1.733667 3 9 0 -6.924680 -0.955652 -1.506369 4 8 0 -0.782365 0.315524 -1.214394 5 7 0 -2.183170 1.986172 0.810077 6 7 0 1.563171 -1.044163 0.236820 7 7 0 -1.974599 2.727564 -0.298812 8 7 0 -3.796950 3.457346 0.804308 9 7 0 8.658683 0.774926 -1.744820 10 6 0 -1.502783 -0.184671 -0.115633 11 6 0 -0.864161 -1.546711 0.272607 12 6 0 -1.375805 0.813212 1.054980 13 6 0 -2.968340 -0.395543 -0.486547 14 6 0 -0.773680 -2.474267 -0.935783 15 6 0 0.491469 -1.365356 0.888597 16 6 0 -3.929328 -0.768445 0.445796 17 6 0 -3.407586 -0.220055 -1.795904 18 6 0 2.655852 -0.935383 1.065371 19 6 0 -5.260858 -0.963140 0.138707 20 6 0 -4.734915 -0.405275 -2.157405 21 6 0 -3.278544 2.424607 1.443605 22 6 0 2.396176 -1.184082 2.385804 23 6 0 -5.638406 -0.773934 -1.178592 24 6 0 3.952378 -0.572937 0.483681 25 6 0 -2.967383 3.596912 -0.254066 26 6 0 5.120589 -0.540816 1.252534 27 6 0 4.028766 -0.250215 -0.875014 28 6 0 6.331270 -0.193814 0.685541 29 6 0 5.234887 0.097466 -1.453338 30 6 0 6.394905 0.127989 -0.674321 31 6 0 7.643791 0.485084 -1.264958 32 1 0 -1.519392 -1.987158 1.024920 33 1 0 -0.332455 1.112523 1.137361 34 1 0 -1.699273 0.378663 1.995712 35 1 0 -0.097715 -2.051155 -1.674373 36 1 0 -1.754219 -2.608793 -1.389362 37 1 0 -0.395103 -3.448637 -0.632379 38 1 0 -1.020611 1.253141 -1.304488 39 1 0 -2.679146 0.062791 -2.540890 40 1 0 -5.972219 -1.247797 0.898246 41 1 0 -5.068750 -0.268266 -3.174897 42 1 0 -3.646958 1.972264 2.349069 43 1 0 3.070681 -1.162193 3.224201 44 1 0 -3.088482 4.355628 -1.008818 45 1 0 5.089033 -0.794194 2.302655 46 1 0 3.126080 -0.275568 -1.466773 47 1 0 7.228952 -0.172740 1.286090 48 1 0 5.285577 0.346227 -2.503457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522112 4.239975 6.279265 0.000000 5 N 4.942354 3.366747 6.041702 2.975198 0.000000 6 N 2.557715 5.334864 8.665457 3.075111 4.852487 7 N 5.854594 4.486238 6.287095 2.842120 1.350110 8 N 7.009122 4.506512 5.881877 4.799368 2.183729 9 N 9.329629 12.816787 15.680974 9.467089 11.204481 10 C 3.788367 2.866475 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343815 2.384487 3.809190 12 C 3.545013 2.882659 6.362342 2.397899 1.444871 13 C 4.969671 2.361765 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361333 2.803682 4.993016 15 C 1.743805 4.156427 7.804036 2.978352 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604842 2.741676 3.627364 18 C 2.533882 6.248154 9.919720 4.310850 5.658339 19 C 6.518450 2.334353 2.339794 4.850027 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586542 21 C 5.786256 3.394195 5.781246 4.212375 1.339189 22 C 1.710787 5.992984 10.103442 5.031238 5.788250 23 C 7.460360 3.584035 1.339761 4.976880 4.848881 24 C 3.972098 7.621284 11.064229 5.107897 6.655865 25 C 6.973554 4.993366 6.160706 4.057591 2.083716 26 C 4.694502 8.699798 12.364147 6.454759 7.741211 27 C 4.962210 8.051366 10.994282 4.856153 6.813891 28 C 6.065377 9.971508 13.457528 7.380581 8.789968 29 C 6.276753 9.409192 12.205201 6.025941 7.982345 30 C 6.749415 10.294697 13.389470 7.200003 8.901666 31 C 8.172471 11.682654 14.641527 8.428013 10.155206 32 H 2.789561 2.395099 6.057108 3.295463 4.034118 33 H 3.240596 3.871195 7.397573 2.523564 2.072565 34 H 3.183501 2.296040 6.430384 3.339085 2.055231 35 H 4.384610 4.979915 6.916343 2.506291 5.178960 36 H 4.821515 3.970783 5.429570 3.086543 5.112264 37 H 3.909499 4.675129 7.043735 3.828527 5.900425 38 H 5.132745 4.527241 6.306944 0.971598 2.521956 39 H 6.389907 4.478686 4.486872 2.328357 3.895429 40 H 6.936098 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411939 42 H 5.647375 2.983558 5.846414 4.863019 2.123997 43 H 2.443171 6.796133 11.060207 6.060588 6.583552 44 H 7.927259 5.987040 6.570667 4.656488 3.121264 45 H 4.424297 8.665512 12.604127 6.933571 7.927368 46 H 4.889409 7.439634 10.073820 3.960937 6.203842 47 H 6.763424 10.822327 14.447701 8.406665 9.668275 48 H 7.096959 9.889583 12.319881 6.203430 8.333734 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907356 12.993699 0.000000 10 C 3.203595 2.955888 4.401566 10.335882 0.000000 11 C 2.479067 4.452978 5.824478 10.007225 1.553616 12 C 3.571667 2.419928 3.593915 10.417835 1.543447 13 C 4.634496 3.282767 4.147005 11.753335 1.526401 14 C 2.980113 5.376522 6.881287 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503384 4.074000 4.243037 12.870074 2.558147 17 C 5.433189 3.603219 4.520618 12.107330 2.540244 18 C 1.375602 6.059642 7.810434 6.845167 4.387776 19 C 6.825215 4.961070 4.703908 14.153521 3.846275 20 C 6.768040 4.570381 4.956951 13.451823 3.829383 21 C 6.077080 2.197288 1.320604 12.465347 3.520353 22 C 2.309027 6.450722 7.899290 7.753629 4.738975 23 C 7.344326 5.143732 5.022607 14.391884 4.310509 24 C 2.447714 6.828958 8.740599 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056175 4.057658 26 C 3.733666 7.964338 9.783083 4.820105 6.772575 27 C 2.818810 6.726037 8.820882 4.821162 5.583815 28 C 4.864074 8.859507 10.766890 3.501709 7.874919 29 C 4.200172 7.760608 9.897467 3.502326 6.874973 30 C 5.054678 8.771967 10.823349 2.586346 7.923595 31 C 6.447315 9.923486 12.000282 1.159432 9.242798 32 H 3.318514 4.918138 5.905807 10.903842 2.133095 33 H 3.009263 2.714330 4.196647 9.447830 2.149970 34 H 3.970098 3.295146 3.911264 11.019794 2.194022 35 H 2.724928 5.315168 7.083204 9.201423 2.808496 36 H 4.012183 5.451107 6.766312 10.954653 2.749904 37 H 3.220535 6.383693 7.831299 10.052216 3.485320 38 H 3.785388 2.023709 4.124754 9.701099 1.926958 39 H 5.190209 3.553070 4.895185 11.388029 2.706832 40 H 7.567103 5.763454 5.184495 15.004682 4.704683 41 H 7.498280 5.178864 5.597476 13.841090 4.699171 42 H 6.380115 3.221573 2.148081 13.023914 3.914667 43 H 3.348277 7.279882 8.623247 7.724594 5.746879 44 H 7.235138 2.096529 2.143890 12.302804 4.891476 45 H 4.094125 8.310554 9.964002 5.620195 7.047813 46 H 2.436319 6.033230 8.186623 5.638310 4.822884 47 H 5.827643 9.779010 11.618096 3.482617 8.843538 48 H 4.826864 7.952446 10.154441 3.483841 7.215635 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847315 2.481663 0.000000 16 C 3.167166 3.064836 1.389898 3.844047 4.482837 17 C 3.536632 3.650111 1.392175 3.571938 4.870410 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437277 4.369052 2.443102 4.855182 5.814927 20 C 4.710687 4.804970 2.431594 4.632976 6.124947 21 C 4.792896 2.523497 3.431466 5.994564 5.374463 22 C 3.902166 4.470807 6.135977 4.769225 2.429485 23 C 5.049414 5.067311 2.784126 5.159035 6.496031 24 C 4.918520 5.535100 6.990647 5.288248 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147301 6.638943 8.275040 6.577946 4.716044 27 C 5.190248 5.836535 7.009388 5.292787 4.106864 28 C 7.333148 7.781362 9.375352 7.636064 5.959615 29 C 6.548327 7.106701 8.274701 6.556261 5.488581 30 C 7.509682 7.990241 9.379749 7.630774 6.286759 31 C 8.881302 9.318953 10.677019 8.928602 7.695299 32 H 1.090549 2.804209 2.630061 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166253 2.623093 34 H 2.715432 1.085561 2.893361 4.193995 3.011089 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753730 3.735309 39 H 3.714893 3.897705 2.124624 3.555817 4.884034 40 H 5.154904 5.039776 3.415740 5.647361 6.464764 41 H 5.585542 5.718330 3.413964 5.322377 6.973638 42 H 4.943566 2.859406 3.756029 6.230379 5.513553 43 H 4.933837 5.327193 7.129318 5.814303 3.485492 44 H 6.436401 4.443111 4.781299 7.211873 7.010413 45 H 6.334658 6.777505 8.535797 6.905182 4.843901 46 H 4.534673 5.273675 6.173911 4.508254 3.698186 47 H 8.271240 8.664142 10.352615 8.618345 6.853758 48 H 7.007783 7.566675 8.529085 6.864940 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742690 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408038 4.183935 6.830055 4.136322 4.805884 22 C 6.629358 7.218011 1.368512 7.983008 8.491156 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884222 7.712983 1.466531 9.227946 9.081437 25 C 4.524542 4.140082 7.341892 5.119411 4.771201 26 C 9.088655 9.062320 2.503127 10.449565 10.429622 27 C 8.083586 7.493216 2.473752 9.371927 8.858367 28 C 10.279472 10.050053 3.768673 11.630491 11.427489 29 C 9.398901 8.655086 3.749946 10.668653 10.007267 30 C 10.423437 9.872584 4.258851 11.734922 11.240854 31 C 11.765844 11.086571 5.685745 13.061301 12.442730 32 H 2.761962 3.826876 4.305871 3.979014 4.792612 33 H 4.117499 4.453789 3.623407 5.440114 5.704458 34 H 2.948091 4.201566 4.643206 4.234830 5.203658 35 H 4.563082 3.784567 4.041444 5.579344 4.944276 36 H 3.389068 2.933423 5.317399 4.164095 3.785490 37 H 4.564716 4.566463 4.301991 5.517956 5.515589 38 H 3.951067 2.847708 4.891038 4.997440 4.156183 39 H 3.342783 1.079644 6.516415 3.859795 2.142973 40 H 2.146600 3.859021 8.635342 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348682 4.695143 7.058874 4.013350 5.210053 43 H 7.541532 8.249668 2.209993 8.886756 9.511148 44 H 5.392499 4.653837 8.080497 5.858782 5.166835 45 H 9.207574 9.450945 2.733345 10.575039 10.795987 46 H 7.326638 6.542186 2.658613 8.566857 7.892340 47 H 11.205720 11.074153 4.641507 12.567282 12.451740 48 H 9.739357 8.740275 4.614599 10.950926 10.054589 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761883 8.799298 0.000000 24 C 7.886252 2.532456 9.735846 0.000000 25 C 2.086434 7.654709 5.205132 8.112645 0.000000 26 C 8.909303 3.020020 11.032710 1.398886 9.209014 27 C 8.119572 3.764359 9.686107 1.398585 8.008250 28 C 9.988959 4.399601 12.127847 2.417355 10.085505 29 C 9.289046 4.943648 10.911614 2.417915 8.997867 30 C 10.165416 5.203435 12.077596 2.792526 9.993122 31 C 11.419083 6.606939 13.342014 4.219440 11.104161 32 H 4.767974 4.222394 4.826350 5.677432 5.908833 33 H 3.239567 3.778681 6.088963 4.650577 3.879575 34 H 2.642878 4.400801 5.188589 5.927305 4.126346 35 H 6.314421 4.843175 5.707570 4.821367 6.492528 36 H 5.973641 5.788562 4.300935 6.341786 6.424285 37 H 6.864324 4.693494 5.911397 5.330651 7.509960 38 H 3.744677 5.588626 5.044691 5.591309 3.222820 39 H 4.670509 7.182332 3.363508 7.316372 4.219319 40 H 4.586922 8.499819 2.156208 9.956150 5.816189 41 H 5.637993 9.353354 2.136689 9.739547 5.280776 42 H 1.077129 6.817869 4.894064 8.228465 3.142867 43 H 7.506552 1.076265 9.766449 2.938547 8.438343 44 H 3.127194 8.502547 5.730911 8.723074 1.077017 45 H 9.006386 2.722206 11.278184 2.156294 9.524940 46 H 7.535280 4.024985 8.783372 2.139035 7.321000 47 H 10.824902 5.058449 13.115067 3.397051 10.979417 48 H 9.656249 5.881782 11.060897 3.397835 9.150851 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490508 8.366443 33 H 5.699341 4.992690 6.805577 6.223934 7.036254 34 H 6.921581 6.437934 8.156832 7.749684 8.526878 35 H 6.170786 4.572768 7.095827 5.753440 6.921191 36 H 7.649780 6.266607 8.689792 7.495034 8.626093 37 H 6.513923 5.464376 7.587812 6.704149 7.674518 38 H 6.889919 5.285900 7.752680 6.363097 7.526816 39 H 8.694267 6.918757 9.574095 7.988485 9.264271 40 H 11.120959 10.205848 12.350383 11.529913 12.542388 41 H 11.113013 9.383741 12.036153 10.452869 11.739901 42 H 9.186286 8.616894 10.345252 9.841765 10.648063 43 H 2.911306 4.307342 4.244289 5.305647 5.283323 44 H 9.822308 8.478615 10.597169 9.359915 10.388428 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353760 3.321066 0.000000 34 H 9.896269 2.563572 1.772995 0.000000 35 H 8.156656 3.051466 4.239080 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515157 1.770931 37 H 8.972075 2.479232 4.892861 4.822442 1.768374 38 H 8.698467 4.021748 2.540857 3.480893 3.450641 39 H 10.410060 4.273444 4.487585 4.651955 3.447232 40 H 13.895252 4.515569 6.118433 4.701900 6.463246 41 H 12.877270 5.761163 6.552453 6.205408 5.490124 42 H 11.947966 4.685822 3.632261 2.541240 6.706200 43 H 6.616600 5.156178 4.594624 5.160997 5.901272 44 H 11.411766 6.843176 4.766497 5.174297 7.101726 45 H 4.570690 6.835719 5.863959 6.895717 6.655753 46 H 4.585742 5.542426 4.546402 5.975019 3.686280 47 H 2.666959 8.938336 7.671303 8.973339 8.122366 48 H 2.667270 8.012599 6.738327 8.308533 5.951022 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052683 4.603194 2.386704 0.000000 40 H 4.987683 6.187950 5.968680 4.938585 0.000000 41 H 4.433094 6.198559 4.711744 2.494348 4.285583 42 H 6.208415 6.989261 4.556678 5.338019 4.228537 43 H 6.830613 5.666807 6.563652 8.233916 9.337636 44 H 7.101284 8.264535 3.740179 4.576379 6.584163 45 H 7.984601 6.762858 7.384498 9.194507 11.159275 46 H 5.409921 4.812828 4.422480 5.913447 9.450798 47 H 9.684511 8.516939 8.763534 10.624107 13.250550 48 H 7.715704 7.083224 6.482904 7.969853 11.868044 41 42 43 44 45 41 H 0.000000 42 H 6.128268 0.000000 43 H 10.392204 7.464406 0.000000 44 H 5.476655 4.155445 9.289784 0.000000 45 H 11.552521 9.163677 2.249091 10.215589 0.000000 46 H 8.370960 8.092431 4.774349 7.763921 4.281442 47 H 13.082164 11.136264 4.693240 11.498789 2.449258 48 H 10.394255 10.294717 6.323540 9.403941 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9262083636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8863874638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2249 2030. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 5 cycles NFock= 5 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 0.000000599 -0.000003385 -0.000002093 2 9 0.000000340 -0.000003518 -0.000000951 3 9 0.000000203 -0.000000188 -0.000000658 4 8 -0.000000276 0.000001364 0.000000581 5 7 -0.000000596 -0.000001892 0.000002875 6 7 0.000000395 0.000000241 -0.000001385 7 7 -0.000000888 -0.000000184 0.000004097 8 7 -0.000001056 -0.000002229 0.000005180 9 7 -0.000000399 0.000005196 0.000000573 10 6 0.000000128 -0.000000359 -0.000000030 11 6 0.000000453 -0.000000548 -0.000001778 12 6 -0.000000200 -0.000001805 0.000001424 13 6 0.000000038 -0.000000276 -0.000000314 14 6 0.000000739 0.000000961 -0.000003272 15 6 0.000000513 -0.000001034 -0.000001770 16 6 0.000000188 -0.000001939 -0.000000480 17 6 -0.000000059 0.000001362 0.000000125 18 6 0.000000261 -0.000000688 -0.000001358 19 6 0.000000385 -0.000001896 -0.000000751 20 6 -0.000000072 0.000001400 -0.000000069 21 6 -0.000000687 -0.000003116 0.000003711 22 6 0.000000546 -0.000002444 -0.000001623 23 6 0.000000097 -0.000000212 -0.000000663 24 6 0.000000231 0.000000611 -0.000000875 25 6 -0.000001364 -0.000000732 0.000005262 26 6 0.000000238 -0.000000043 -0.000000960 27 6 -0.000000025 0.000002519 -0.000000609 28 6 0.000000040 0.000001081 -0.000000389 29 6 -0.000000261 0.000003666 -0.000000112 30 6 -0.000000115 0.000003023 -0.000000217 31 6 -0.000000232 0.000004242 0.000000261 32 1 0.000000741 -0.000001924 -0.000002499 33 1 -0.000000317 -0.000001673 0.000001750 34 1 -0.000000058 -0.000003350 0.000000691 35 1 0.000000516 0.000002250 -0.000002672 36 1 0.000000728 0.000001341 -0.000003298 37 1 0.000001034 0.000000743 -0.000004560 38 1 -0.000000564 0.000001454 0.000001927 39 1 -0.000000211 0.000002621 0.000000419 40 1 0.000000425 -0.000003188 -0.000001148 41 1 -0.000000182 0.000002699 0.000000119 42 1 -0.000000528 -0.000004391 0.000003083 43 1 0.000000567 -0.000003399 -0.000001677 44 1 -0.000001498 0.000000370 0.000006310 45 1 0.000000402 -0.000001484 -0.000001329 46 1 -0.000000033 0.000003012 -0.000000445 47 1 0.000000132 0.000000595 -0.000000602 48 1 -0.000000317 0.000005145 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006310 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000038 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= -1.96D-11 DEPred=-2.31D-11 R= 8.47D-01 Trust test= 8.47D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00143 0.00236 0.00331 0.00347 0.00630 Eigenvalues --- 0.00789 0.00984 0.01405 0.01509 0.01596 Eigenvalues --- 0.01714 0.01881 0.01964 0.02120 0.02126 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02237 Eigenvalues --- 0.02240 0.02251 0.02258 0.02285 0.02299 Eigenvalues --- 0.02304 0.02317 0.02322 0.02334 0.02485 Eigenvalues --- 0.02532 0.02564 0.03210 0.03480 0.04074 Eigenvalues --- 0.04949 0.05221 0.05351 0.05538 0.05672 Eigenvalues --- 0.05756 0.05896 0.05991 0.06350 0.06585 Eigenvalues --- 0.07746 0.08156 0.08642 0.09303 0.12460 Eigenvalues --- 0.14962 0.15383 0.15600 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16016 Eigenvalues --- 0.16033 0.16062 0.16116 0.16818 0.17199 Eigenvalues --- 0.18061 0.19790 0.20685 0.22048 0.22126 Eigenvalues --- 0.22634 0.23125 0.23292 0.23919 0.24099 Eigenvalues --- 0.24255 0.24609 0.24758 0.25016 0.25067 Eigenvalues --- 0.25134 0.25908 0.26530 0.27367 0.27977 Eigenvalues --- 0.29015 0.29506 0.30019 0.30699 0.31901 Eigenvalues --- 0.33285 0.33782 0.34020 0.34799 0.34979 Eigenvalues --- 0.35051 0.35078 0.35372 0.35448 0.35813 Eigenvalues --- 0.35934 0.35945 0.35986 0.36055 0.36098 Eigenvalues --- 0.36178 0.36404 0.36514 0.36577 0.36730 Eigenvalues --- 0.37335 0.41575 0.42428 0.43021 0.43245 Eigenvalues --- 0.43660 0.44820 0.46167 0.46372 0.47143 Eigenvalues --- 0.47258 0.47502 0.48160 0.48381 0.48655 Eigenvalues --- 0.48679 0.50069 0.50563 0.50948 0.52758 Eigenvalues --- 0.53604 0.53827 0.56269 0.57506 0.61767 Eigenvalues --- 0.64773 0.65546 1.28390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.12563834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42761821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.497730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570503 2.601824 2 9 0 -3.556457 -0.945758 1.733658 3 9 0 -6.924674 -0.955656 -1.506390 4 8 0 -0.782366 0.315547 -1.214381 5 7 0 -2.183191 1.986169 0.810099 6 7 0 1.563177 -1.044157 0.236815 7 7 0 -1.974621 2.727570 -0.298784 8 7 0 -3.796978 3.457335 0.804338 9 7 0 8.658703 0.774870 -1.744833 10 6 0 -1.502785 -0.184662 -0.115628 11 6 0 -0.864156 -1.546701 0.272602 12 6 0 -1.375819 0.813211 1.054995 13 6 0 -2.968340 -0.395539 -0.486549 14 6 0 -0.773672 -2.474249 -0.935794 15 6 0 0.491474 -1.365343 0.888593 16 6 0 -3.929329 -0.768457 0.445787 17 6 0 -3.407583 -0.220036 -1.795905 18 6 0 2.655856 -0.935372 1.065367 19 6 0 -5.260857 -0.963156 0.138691 20 6 0 -4.734910 -0.405259 -2.157412 21 6 0 -3.278568 2.424593 1.443628 22 6 0 2.396177 -1.184058 2.385802 23 6 0 -5.638402 -0.773935 -1.178607 24 6 0 3.952386 -0.572936 0.483676 25 6 0 -2.967410 3.596912 -0.254034 26 6 0 5.120587 -0.540764 1.252542 27 6 0 4.028787 -0.250277 -0.875034 28 6 0 6.331270 -0.193775 0.685547 29 6 0 5.234911 0.097388 -1.453360 30 6 0 6.394919 0.127962 -0.674331 31 6 0 7.643808 0.485041 -1.264970 32 1 0 -1.519384 -1.987157 1.024913 33 1 0 -0.332472 1.112527 1.137385 34 1 0 -1.699291 0.378651 1.995721 35 1 0 -0.097710 -2.051127 -1.674382 36 1 0 -1.754210 -2.608777 -1.389372 37 1 0 -0.395089 -3.448618 -0.632398 38 1 0 -1.020619 1.253163 -1.304468 39 1 0 -2.679142 0.062823 -2.540885 40 1 0 -5.972219 -1.247826 0.898224 41 1 0 -5.068743 -0.268239 -3.174903 42 1 0 -3.646981 1.972243 2.349088 43 1 0 3.070682 -1.162166 3.224199 44 1 0 -3.088511 4.355633 -1.008781 45 1 0 5.089020 -0.794087 2.302675 46 1 0 3.126108 -0.275670 -1.466803 47 1 0 7.228944 -0.172661 1.286107 48 1 0 5.285611 0.346099 -2.503491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522100 4.239976 6.279265 0.000000 5 N 4.942337 3.366752 6.041698 2.975198 0.000000 6 N 2.557715 5.334873 8.665460 3.075116 4.852504 7 N 5.854576 4.486242 6.287089 2.842119 1.350110 8 N 7.009106 4.506519 5.881873 4.799368 2.183729 9 N 9.329630 12.816809 15.680982 9.467109 11.204534 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544997 2.882661 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411195 2.823169 14 C 3.953962 4.148029 6.361331 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978348 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248164 9.919723 4.310850 5.658351 19 C 6.518452 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586536 21 C 5.786242 3.394202 5.781244 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031230 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621297 11.064233 5.107903 6.655890 25 C 6.973536 4.993370 6.160698 4.057590 2.083716 26 C 4.694502 8.699803 12.364147 6.454753 7.741208 27 C 4.962212 8.051390 10.994293 4.856183 6.813958 28 C 6.065377 9.971517 13.457530 7.380580 8.789978 29 C 6.276754 9.409217 12.205212 6.025971 7.982416 30 C 6.749416 10.294715 13.389477 7.200019 8.901709 31 C 8.172472 11.682674 14.641535 8.428031 10.155254 32 H 2.789562 2.395098 6.057115 3.295464 4.034117 33 H 3.240573 3.871196 7.397571 2.523567 2.072565 34 H 3.183490 2.296040 6.430379 3.339085 2.055231 35 H 4.384616 4.979910 6.916337 2.506293 5.178961 36 H 4.821520 3.970773 5.429567 3.086547 5.112262 37 H 3.909511 4.675123 7.043735 3.828529 5.900425 38 H 5.132730 4.527244 6.306942 0.971598 2.521956 39 H 6.389901 4.478686 4.486872 2.328355 3.895422 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297626 5.180735 2.588621 4.749471 5.411932 42 H 5.647364 2.983568 5.846415 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060578 6.583545 44 H 7.927241 5.987043 6.570658 4.656486 3.121263 45 H 4.424296 8.665510 12.604124 6.933553 7.927336 46 H 4.889411 7.439666 10.073836 3.960988 6.203938 47 H 6.763423 10.822331 14.447700 8.406657 9.668269 48 H 7.096961 9.889615 12.319896 6.203474 8.333829 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588299 10.907413 12.993763 0.000000 10 C 3.203603 2.955887 4.401567 10.335901 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553616 12 C 3.571685 2.419928 3.593915 10.417876 1.543447 13 C 4.634502 3.282764 4.147006 11.753351 1.526401 14 C 2.980107 5.376521 6.881288 10.009046 2.538993 15 C 1.294806 4.923761 6.454157 8.844155 2.525774 16 C 5.503390 4.074000 4.243040 12.870091 2.558148 17 C 5.433192 3.603211 4.520614 12.107341 2.540244 18 C 1.375602 6.059651 7.810446 6.845168 4.387780 19 C 6.825220 4.961067 4.703910 14.153535 3.846275 20 C 6.768043 4.570372 4.956945 13.451832 3.829383 21 C 6.077097 2.197288 1.320604 12.465404 3.520354 22 C 2.309027 6.450714 7.899286 7.753630 4.738972 23 C 7.344330 5.143726 5.022604 14.391894 4.310510 24 C 2.447715 6.828982 8.740626 5.378871 5.501710 25 C 6.504357 1.320374 1.351967 12.056239 4.057657 26 C 3.733667 7.964332 9.783079 4.820105 6.772574 27 C 2.818809 6.726109 8.820956 4.821162 5.583842 28 C 4.864075 8.859514 10.766899 3.501709 7.874922 29 C 4.200172 7.760686 9.897548 3.502327 6.875000 30 C 5.054679 8.772012 10.823398 2.586346 7.923611 31 C 6.447316 9.923539 12.000339 1.159432 9.242817 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009285 2.714332 4.196647 9.447879 2.149971 34 H 3.970117 3.295145 3.911263 11.019836 2.194021 35 H 2.724924 5.315168 7.083205 9.201412 2.808495 36 H 4.012179 5.451106 6.766312 10.954642 2.749904 37 H 3.220524 6.383692 7.831299 10.052189 3.485320 38 H 3.785397 2.023708 4.124755 9.701132 1.926958 39 H 5.190211 3.553060 4.895179 11.388039 2.706831 40 H 7.567109 5.763453 5.184498 15.004697 4.704684 41 H 7.498282 5.178853 5.597468 13.841096 4.699171 42 H 6.380134 3.221573 2.148080 13.023968 3.914669 43 H 3.348277 7.279872 8.623240 7.724595 5.746874 44 H 7.235152 2.096529 2.143890 12.302872 4.891475 45 H 4.094128 8.310517 9.963963 5.620195 7.047800 46 H 2.436317 6.033337 8.186728 5.638310 4.822926 47 H 5.827645 9.779000 11.618086 3.482617 8.843535 48 H 4.826863 7.952554 10.154553 3.483842 7.215672 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482840 17 C 3.536635 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394549 5.859304 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855178 5.814931 20 C 4.710690 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431467 5.994565 5.374467 22 C 3.902165 4.470804 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784126 5.159034 6.496034 24 C 4.918520 5.535122 6.990654 5.288242 3.573482 25 C 5.581915 3.463482 3.999215 6.491246 6.155765 26 C 6.147303 6.638943 8.275038 6.577953 4.716045 27 C 5.190248 5.836590 7.009408 5.292764 4.106864 28 C 7.333150 7.781372 9.375354 7.636066 5.959616 29 C 6.548327 7.106757 8.274722 6.556238 5.488581 30 C 7.509683 7.990276 9.379762 7.630764 6.286760 31 C 8.881304 9.318992 10.677034 8.928590 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623095 34 H 2.715432 1.085561 2.893357 4.193994 3.011096 35 H 2.152355 4.157824 3.520290 1.086954 2.717771 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714896 3.897702 2.124624 3.555822 4.884033 40 H 5.154905 5.039776 3.415740 5.647356 6.464768 41 H 5.585545 5.718326 3.413964 5.322380 6.973639 42 H 4.943569 2.859407 3.756032 6.230381 5.513559 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436400 4.443110 4.781296 7.211871 7.010412 45 H 6.334661 6.777482 8.535787 6.905200 4.843903 46 H 4.534673 5.273753 6.173942 4.508215 3.698185 47 H 8.271242 8.664140 10.352613 8.618353 6.853760 48 H 7.007783 7.566748 8.529115 6.864907 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183932 6.830068 4.136324 4.805880 22 C 6.629360 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712987 1.466531 9.227954 9.081440 25 C 4.524542 4.140073 7.341903 5.119409 4.771192 26 C 9.088657 9.062316 2.503127 10.449567 10.429619 27 C 8.083606 7.493231 2.473752 9.371943 8.858380 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398922 8.655102 3.749947 10.668670 10.007280 30 C 10.423451 9.872592 4.258851 11.734933 11.240860 31 C 11.765860 11.086581 5.685746 13.061314 12.442738 32 H 2.761966 3.826882 4.305870 3.979019 4.792619 33 H 4.117499 4.453788 3.623421 5.440113 5.704457 34 H 2.948088 4.201561 4.643223 4.234827 5.203653 35 H 4.563077 3.784564 4.041443 5.579338 4.944272 36 H 3.389060 2.933427 5.317397 4.164087 3.785492 37 H 4.564713 4.566466 4.301985 5.517953 5.515592 38 H 3.951067 2.847705 4.891040 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695143 7.058889 4.013355 5.210052 43 H 7.541534 8.249665 2.209994 8.886760 9.511146 44 H 5.392498 4.653828 8.080506 5.858779 5.166824 45 H 9.207569 9.450935 2.733346 10.575035 10.795979 46 H 7.326666 6.542211 2.658614 8.566880 7.892359 47 H 11.205721 11.074148 4.641507 12.567282 12.451736 48 H 9.739384 8.740298 4.614599 10.950948 10.054608 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761882 8.799300 0.000000 24 C 7.886278 2.532457 9.735851 0.000000 25 C 2.086434 7.654703 5.205125 8.112670 0.000000 26 C 8.909301 3.020019 11.032710 1.398887 9.209007 27 C 8.119640 3.764360 9.686120 1.398585 8.008326 28 C 9.988970 4.399600 12.127849 2.417356 10.085513 29 C 9.289119 4.943650 10.911628 2.417915 8.997951 30 C 10.165461 5.203435 12.077604 2.792527 9.993171 31 C 11.419135 6.606940 13.342023 4.219440 11.104219 32 H 4.767976 4.222393 4.826357 5.677431 5.908833 33 H 3.239565 3.778674 6.088962 4.650605 3.879576 34 H 2.642878 4.400805 5.188584 5.927331 4.126346 35 H 6.314422 4.843178 5.707564 4.821362 6.492527 36 H 5.973640 5.788564 4.300932 6.341781 6.424283 37 H 6.864325 4.693498 5.911397 5.330638 7.509959 38 H 3.744678 5.588617 5.044689 5.591322 3.222819 39 H 4.670504 7.182327 3.363508 7.316373 4.219308 40 H 4.586925 8.499824 2.156208 9.956159 5.816189 41 H 5.637988 9.353352 2.136689 9.739548 5.280764 42 H 1.077129 6.817869 4.894066 8.228491 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438334 44 H 3.127194 8.502539 5.730903 8.723098 1.077017 45 H 9.006353 2.722203 11.278179 2.156294 9.524899 46 H 7.535377 4.024988 8.783391 2.139035 7.321110 47 H 10.824895 5.058448 13.115066 3.397051 10.979406 48 H 9.656348 5.881785 11.060916 3.397835 9.150967 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116269 8.060035 7.490505 8.366442 33 H 5.699340 4.992759 6.805589 6.224003 7.036296 34 H 6.921587 6.437986 8.156846 7.749737 8.526914 35 H 6.170794 4.572744 7.095830 5.753417 6.921182 36 H 7.649786 6.266587 8.689794 7.495014 8.626084 37 H 6.513931 5.464333 7.587812 6.704106 7.674496 38 H 6.889912 5.285948 7.752682 6.363147 7.526842 39 H 8.694261 6.918772 9.574092 7.988500 9.264278 40 H 11.120963 10.205864 12.350389 11.529931 12.542401 41 H 11.113009 9.383750 12.036151 10.452879 11.739905 42 H 9.186286 8.616958 10.345264 9.841834 10.648107 43 H 2.911303 4.307345 4.244287 5.305650 5.283324 44 H 9.822299 8.478692 10.597176 9.360002 10.388479 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353807 3.321062 0.000000 34 H 9.896309 2.563568 1.772995 0.000000 35 H 8.156645 3.051466 4.239087 4.683860 0.000000 36 H 9.894945 2.504062 4.717409 4.515152 1.770931 37 H 8.972050 2.479232 4.892863 4.822442 1.768374 38 H 8.698498 4.021748 2.540861 3.480893 3.450642 39 H 10.410068 4.273450 4.487584 4.651951 3.447232 40 H 13.895266 4.515573 6.118433 4.701897 6.463239 41 H 12.877276 5.761171 6.552451 6.205403 5.490121 42 H 11.948016 4.685825 3.632259 2.541240 6.706202 43 H 6.616601 5.156178 4.594614 5.161000 5.901276 44 H 11.411826 6.843176 4.766499 5.174297 7.101724 45 H 4.570689 6.835722 5.863928 6.895702 6.655772 46 H 4.585742 5.542421 4.546500 5.975089 3.686236 47 H 2.666960 8.938337 7.671300 8.973343 8.122376 48 H 2.667270 8.012595 6.738416 8.308600 5.950988 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052692 4.603199 2.386699 0.000000 40 H 4.987673 6.187946 5.968680 4.938585 0.000000 41 H 4.433099 6.198564 4.711740 2.494348 4.285583 42 H 6.208414 6.989263 4.556679 5.338017 4.228543 43 H 6.830615 5.666813 6.563641 8.233909 9.337642 44 H 7.101282 8.264534 3.740177 4.576367 6.584162 45 H 7.984618 6.762887 7.384471 9.194494 11.159273 46 H 5.409888 4.812760 4.422559 5.913472 9.450820 47 H 9.684519 8.516950 8.763524 10.624100 13.250553 48 H 7.715675 7.083164 6.482975 7.969877 11.868067 41 42 43 44 45 41 H 0.000000 42 H 6.128266 0.000000 43 H 10.392201 7.464404 0.000000 44 H 5.476641 4.155445 9.289773 0.000000 45 H 11.552512 9.163648 2.249084 10.215546 0.000000 46 H 8.370976 8.092519 4.774353 7.764035 4.281443 47 H 13.082158 11.136260 4.693237 11.498775 2.449257 48 H 10.394270 10.294808 6.323544 9.404065 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253894563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855685602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3343 446. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 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 0.000000687 -0.000003288 -0.000002074 2 9 0.000000390 -0.000003530 -0.000000934 3 9 0.000000167 -0.000000200 -0.000000683 4 8 -0.000000175 0.000001365 0.000000649 5 7 -0.000000579 -0.000001779 0.000003017 6 7 0.000000333 0.000000176 -0.000001458 7 7 -0.000001066 -0.000000414 0.000004014 8 7 -0.000001182 -0.000002381 0.000005018 9 7 -0.000000373 0.000005260 0.000000570 10 6 0.000000031 -0.000000324 -0.000000057 11 6 0.000000467 -0.000000623 -0.000001953 12 6 -0.000000241 -0.000001798 0.000001342 13 6 0.000000007 -0.000000343 -0.000000146 14 6 0.000000695 0.000000996 -0.000003191 15 6 0.000000445 -0.000001104 -0.000001739 16 6 0.000000224 -0.000001907 -0.000000675 17 6 -0.000000073 0.000001329 0.000000093 18 6 0.000000316 -0.000000553 -0.000001248 19 6 0.000000350 -0.000001889 -0.000000814 20 6 -0.000000079 0.000001404 -0.000000088 21 6 -0.000000606 -0.000003074 0.000003738 22 6 0.000000536 -0.000002552 -0.000001657 23 6 0.000000142 -0.000000220 -0.000000506 24 6 0.000000200 0.000000634 -0.000000950 25 6 -0.000001145 -0.000000428 0.000005362 26 6 0.000000288 -0.000000068 -0.000000968 27 6 0.000000033 0.000002543 -0.000000535 28 6 0.000000115 0.000001157 -0.000000761 29 6 -0.000000044 0.000003715 -0.000000004 30 6 -0.000000074 0.000003033 -0.000000141 31 6 -0.000000517 0.000004085 0.000000386 32 1 0.000000668 -0.000001893 -0.000002476 33 1 -0.000000319 -0.000001674 0.000001700 34 1 -0.000000004 -0.000003309 0.000000779 35 1 0.000000532 0.000002275 -0.000002675 36 1 0.000000718 0.000001333 -0.000003315 37 1 0.000001048 0.000000733 -0.000004558 38 1 -0.000000540 0.000001443 0.000001936 39 1 -0.000000237 0.000002597 0.000000410 40 1 0.000000433 -0.000003173 -0.000001162 41 1 -0.000000166 0.000002693 0.000000120 42 1 -0.000000513 -0.000004425 0.000003094 43 1 0.000000575 -0.000003426 -0.000001687 44 1 -0.000001526 0.000000371 0.000006316 45 1 0.000000374 -0.000001530 -0.000001290 46 1 -0.000000060 0.000003036 -0.000000456 47 1 0.000000084 0.000000570 -0.000000617 48 1 -0.000000339 0.000005157 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006316 RMS 0.000001892 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 0.000000040 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= 2.82D-11 DEPred=-9.50D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00116 0.00244 0.00321 0.00425 0.00634 Eigenvalues --- 0.00776 0.00987 0.01397 0.01514 0.01595 Eigenvalues --- 0.01711 0.01882 0.01964 0.02120 0.02126 Eigenvalues --- 0.02180 0.02186 0.02197 0.02228 0.02237 Eigenvalues --- 0.02241 0.02251 0.02258 0.02285 0.02300 Eigenvalues --- 0.02304 0.02318 0.02322 0.02334 0.02485 Eigenvalues --- 0.02531 0.02564 0.03210 0.03521 0.04062 Eigenvalues --- 0.04950 0.05215 0.05352 0.05549 0.05671 Eigenvalues --- 0.05755 0.05933 0.05984 0.06365 0.06520 Eigenvalues --- 0.07736 0.08148 0.08638 0.09282 0.12527 Eigenvalues --- 0.14841 0.15383 0.15604 0.15921 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16018 Eigenvalues --- 0.16034 0.16061 0.16117 0.16879 0.17189 Eigenvalues --- 0.18020 0.19767 0.20723 0.22059 0.22131 Eigenvalues --- 0.22639 0.23066 0.23300 0.23906 0.24068 Eigenvalues --- 0.24261 0.24602 0.24753 0.25019 0.25068 Eigenvalues --- 0.25134 0.25909 0.26535 0.27362 0.27930 Eigenvalues --- 0.29005 0.29522 0.30051 0.30713 0.31826 Eigenvalues --- 0.33271 0.33767 0.33980 0.34863 0.34979 Eigenvalues --- 0.35053 0.35086 0.35382 0.35466 0.35821 Eigenvalues --- 0.35934 0.35948 0.35994 0.36060 0.36099 Eigenvalues --- 0.36182 0.36406 0.36515 0.36576 0.36734 Eigenvalues --- 0.37418 0.41662 0.42449 0.43021 0.43281 Eigenvalues --- 0.43652 0.44761 0.46159 0.46290 0.47172 Eigenvalues --- 0.47247 0.47500 0.48168 0.48384 0.48643 Eigenvalues --- 0.48694 0.50039 0.50582 0.51183 0.52754 Eigenvalues --- 0.53611 0.53836 0.56326 0.57545 0.61738 Eigenvalues --- 0.64819 0.65541 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.11109819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41005 0.58995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 0.00000 -0.00000 2.58611 R33 2.77134 0.00000 -0.00000 0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 0.00000 2.61185 R37 2.04012 0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 0.00000 -0.00000 0.00000 -0.00000 2.64351 R41 2.64294 0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 -0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 -0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 -0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 -0.00000 0.00000 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D80 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 -0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D83 3.13578 -0.00000 -0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 -0.00000 -0.00000 0.00000 -0.00000 0.00373 D86 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13840 D87 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05887 0.00000 0.00002 0.00000 0.00003 -3.05884 D90 0.08253 0.00000 0.00002 0.00000 0.00003 0.08255 D91 0.08575 0.00000 0.00003 0.00000 0.00003 0.08578 D92 -3.05603 0.00000 0.00003 0.00000 0.00003 -3.05601 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 -0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00000 0.00000 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 -0.00000 0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 -0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.373371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570517 2.601826 2 9 0 -3.556455 -0.945743 1.733663 3 9 0 -6.924677 -0.955654 -1.506380 4 8 0 -0.782365 0.315534 -1.214388 5 7 0 -2.183180 1.986171 0.810086 6 7 0 1.563174 -1.044159 0.236819 7 7 0 -1.974611 2.727565 -0.298802 8 7 0 -3.796962 3.457342 0.804322 9 7 0 8.658691 0.774901 -1.744827 10 6 0 -1.502784 -0.184667 -0.115631 11 6 0 -0.864158 -1.546706 0.272605 12 6 0 -1.375812 0.813212 1.054986 13 6 0 -2.968340 -0.395541 -0.486548 14 6 0 -0.773676 -2.474260 -0.935786 15 6 0 0.491472 -1.365350 0.888596 16 6 0 -3.929329 -0.768450 0.445791 17 6 0 -3.407584 -0.220048 -1.795905 18 6 0 2.655854 -0.935378 1.065370 19 6 0 -5.260858 -0.963147 0.138699 20 6 0 -4.734912 -0.405269 -2.157409 21 6 0 -3.278554 2.424603 1.443616 22 6 0 2.396177 -1.184071 2.385803 23 6 0 -5.638404 -0.773934 -1.178600 24 6 0 3.952382 -0.572937 0.483679 25 6 0 -2.967396 3.596911 -0.254053 26 6 0 5.120589 -0.540796 1.252537 27 6 0 4.028775 -0.250239 -0.875022 28 6 0 6.331271 -0.193800 0.685543 29 6 0 5.234897 0.097435 -1.453347 30 6 0 6.394911 0.127977 -0.674326 31 6 0 7.643798 0.485065 -1.264964 32 1 0 -1.519388 -1.987157 1.024918 33 1 0 -0.332463 1.112525 1.137373 34 1 0 -1.699283 0.378657 1.995716 35 1 0 -0.097712 -2.051144 -1.674376 36 1 0 -1.754215 -2.608787 -1.389365 37 1 0 -0.395097 -3.448629 -0.632386 38 1 0 -1.020616 1.253149 -1.304480 39 1 0 -2.679143 0.062804 -2.540888 40 1 0 -5.972220 -1.247809 0.898235 41 1 0 -5.068746 -0.268255 -3.174901 42 1 0 -3.646966 1.972258 2.349080 43 1 0 3.070682 -1.162181 3.224200 44 1 0 -3.088497 4.355629 -1.008803 45 1 0 5.089029 -0.794153 2.302663 46 1 0 3.126091 -0.275607 -1.466785 47 1 0 7.228950 -0.172711 1.286096 48 1 0 5.285591 0.346176 -2.503471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522107 4.239976 6.279265 0.000000 5 N 4.942347 3.366749 6.041700 2.975198 0.000000 6 N 2.557715 5.334869 8.665459 3.075113 4.852494 7 N 5.854587 4.486239 6.287090 2.842120 1.350110 8 N 7.009116 4.506516 5.881877 4.799369 2.183729 9 N 9.329629 12.816797 15.680977 9.467097 11.204505 10 C 3.788363 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545006 2.882660 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411195 2.823170 14 C 3.953958 4.148033 6.361332 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978350 4.288661 16 C 5.208521 1.352435 3.580241 3.719489 3.281719 17 C 6.196507 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248160 9.919721 4.310850 5.658345 19 C 6.518452 2.334353 2.339794 4.850027 4.315244 20 C 7.350031 4.101380 2.349859 4.126920 4.586539 21 C 5.786250 3.394199 5.781248 4.212376 1.339189 22 C 1.710787 5.992988 10.103444 5.031235 5.788249 23 C 7.460362 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621291 11.064231 5.107900 6.655877 25 C 6.973547 4.993367 6.160701 4.057591 2.083716 26 C 4.694502 8.699802 12.364148 6.454757 7.741212 27 C 4.962211 8.051377 10.994286 4.856165 6.813920 28 C 6.065377 9.971514 13.457529 7.380581 8.789975 29 C 6.276753 9.409203 12.205205 6.025953 7.982375 30 C 6.749415 10.294706 13.389473 7.200010 8.901686 31 C 8.172471 11.682664 14.641530 8.428020 10.155228 32 H 2.789561 2.395099 6.057112 3.295463 4.034118 33 H 3.240585 3.871195 7.397572 2.523566 2.072565 34 H 3.183498 2.296039 6.430381 3.339085 2.055231 35 H 4.384612 4.979914 6.916341 2.506292 5.178961 36 H 4.821517 3.970779 5.429569 3.086544 5.112262 37 H 3.909503 4.675126 7.043735 3.828528 5.900425 38 H 5.132740 4.527242 6.306941 0.971598 2.521957 39 H 6.389904 4.478686 4.486872 2.328356 3.895426 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749471 5.411935 42 H 5.647371 2.983565 5.846419 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060584 6.583550 44 H 7.927252 5.987040 6.570661 4.656487 3.121263 45 H 4.424297 8.665514 12.604127 6.933565 7.927358 46 H 4.889410 7.439648 10.073826 3.960957 6.203881 47 H 6.763424 10.822331 14.447701 8.406663 9.668276 48 H 7.096960 9.889597 12.319886 6.203448 8.333773 6 7 8 9 10 6 N 0.000000 7 N 5.198915 0.000000 8 N 7.022580 2.251759 0.000000 9 N 7.588298 10.907383 12.993727 0.000000 10 C 3.203598 2.955887 4.401568 10.335890 0.000000 11 C 2.479067 4.452978 5.824480 10.007225 1.553615 12 C 3.571675 2.419928 3.593915 10.417854 1.543447 13 C 4.634499 3.282764 4.147008 11.753342 1.526402 14 C 2.980110 5.376521 6.881289 10.009053 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503387 4.073998 4.243040 12.870081 2.558147 17 C 5.433190 3.603214 4.520619 12.107334 2.540244 18 C 1.375602 6.059647 7.810440 6.845167 4.387778 19 C 6.825218 4.961066 4.703910 14.153527 3.846275 20 C 6.768042 4.570375 4.956952 13.451826 3.829383 21 C 6.077087 2.197288 1.320604 12.465372 3.520355 22 C 2.309027 6.450720 7.899289 7.753629 4.738974 23 C 7.344328 5.143726 5.022608 14.391888 4.310510 24 C 2.447714 6.828970 8.740611 5.378871 5.501705 25 C 6.504349 1.320374 1.351967 12.056204 4.057658 26 C 3.733666 7.964339 9.783083 4.820105 6.772576 27 C 2.818810 6.726068 8.820913 4.821162 5.583826 28 C 4.864074 8.859514 10.766896 3.501709 7.874921 29 C 4.200172 7.760642 9.897500 3.502326 6.874984 30 C 5.054678 8.771988 10.823370 2.586346 7.923602 31 C 6.447315 9.923511 12.000307 1.159432 9.242806 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009273 2.714333 4.196647 9.447853 2.149971 34 H 3.970107 3.295145 3.911263 11.019814 2.194021 35 H 2.724926 5.315168 7.083207 9.201418 2.808496 36 H 4.012181 5.451106 6.766314 10.954647 2.749904 37 H 3.220530 6.383692 7.831300 10.052204 3.485320 38 H 3.785393 2.023709 4.124756 9.701114 1.926958 39 H 5.190209 3.553065 4.895186 11.388032 2.706831 40 H 7.567106 5.763451 5.184497 15.004689 4.704684 41 H 7.498281 5.178857 5.597476 13.841091 4.699171 42 H 6.380123 3.221573 2.148081 13.023937 3.914670 43 H 3.348277 7.279880 8.623244 7.724595 5.746877 44 H 7.235145 2.096529 2.143890 12.302835 4.891475 45 H 4.094126 8.310543 9.963989 5.620195 7.047809 46 H 2.436318 6.033273 8.186666 5.638310 4.822900 47 H 5.827643 9.779010 11.618095 3.482617 8.843538 48 H 4.826863 7.952491 10.154487 3.483841 7.215650 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394543 5.859303 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374465 22 C 3.902165 4.470807 6.135978 4.769226 2.429484 23 C 5.049415 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535111 6.990651 5.288245 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147302 6.638945 8.275040 6.577948 4.716044 27 C 5.190248 5.836559 7.009396 5.292778 4.106864 28 C 7.333149 7.781368 9.375354 7.636064 5.959615 29 C 6.548327 7.106725 8.274709 6.556251 5.488580 30 C 7.509682 7.990257 9.379755 7.630769 6.286760 31 C 8.881303 9.318971 10.677025 8.928596 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718328 3.413964 5.322378 6.973639 42 H 4.943569 2.859406 3.756034 6.230382 5.513556 43 H 4.933836 5.327192 7.129318 5.814304 3.485492 44 H 6.436400 4.443111 4.781298 7.211872 7.010413 45 H 6.334659 6.777499 8.535794 6.905188 4.843902 46 H 4.534673 5.273707 6.173924 4.508238 3.698185 47 H 8.271241 8.664144 10.352615 8.618347 6.853759 48 H 7.007783 7.566705 8.529097 6.864926 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183936 6.830061 4.136325 4.805885 22 C 6.629360 7.218010 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884226 7.712985 1.466531 9.227950 9.081439 25 C 4.524541 4.140078 7.341898 5.119409 4.771197 26 C 9.088657 9.062319 2.503127 10.449567 10.429621 27 C 8.083595 7.493222 2.473752 9.371934 8.858372 28 C 10.279475 10.050053 3.768673 11.630494 11.427488 29 C 9.398910 8.655092 3.749946 10.668660 10.007272 30 C 10.423444 9.872587 4.258851 11.734927 11.240856 31 C 11.765851 11.086574 5.685745 13.061307 12.442733 32 H 2.761965 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623414 5.440114 5.704458 34 H 2.948088 4.201562 4.643215 4.234827 5.203655 35 H 4.563080 3.784566 4.041443 5.579342 4.944274 36 H 3.389065 2.933425 5.317398 4.164091 3.785490 37 H 4.564715 4.566465 4.301989 5.517955 5.515590 38 H 3.951066 2.847705 4.891040 4.997438 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695147 7.058880 4.013356 5.210057 43 H 7.541534 8.249667 2.209993 8.886759 9.511148 44 H 5.392497 4.653833 8.080502 5.858779 5.166829 45 H 9.207574 9.450941 2.733346 10.575039 10.795985 46 H 7.326649 6.542195 2.658614 8.566866 7.892346 47 H 11.205722 11.074151 4.641507 12.567283 12.451739 48 H 9.739368 8.740283 4.614599 10.950935 10.054596 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761885 8.799300 0.000000 24 C 7.886263 2.532457 9.735848 0.000000 25 C 2.086434 7.654708 5.205128 8.112657 0.000000 26 C 8.909304 3.020020 11.032711 1.398886 9.209014 27 C 8.119600 3.764359 9.686112 1.398585 8.008282 28 C 9.988966 4.399601 12.127848 2.417355 10.085512 29 C 9.289076 4.943649 10.911619 2.417915 8.997903 30 C 10.165436 5.203435 12.077599 2.792527 9.993144 31 C 11.419106 6.606939 13.342017 4.219440 11.104187 32 H 4.767976 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778678 6.088963 4.650590 3.879577 34 H 2.642878 4.400805 5.188585 5.927318 4.126346 35 H 6.314423 4.843176 5.707568 4.821364 6.492529 36 H 5.973642 5.788563 4.300934 6.341784 6.424284 37 H 6.864325 4.693495 5.911397 5.330645 7.509960 38 H 3.744679 5.588624 5.044688 5.591316 3.222820 39 H 4.670510 7.182330 3.363508 7.316372 4.219315 40 H 4.586925 8.499823 2.156208 9.956155 5.816188 41 H 5.637994 9.353353 2.136689 9.739547 5.280771 42 H 1.077129 6.817869 4.894070 8.228476 3.142867 43 H 7.506550 1.076265 9.766451 2.938547 8.438341 44 H 3.127194 8.502545 5.730906 8.723086 1.077017 45 H 9.006375 2.722205 11.278183 2.156294 9.524927 46 H 7.535319 4.024986 8.783379 2.139035 7.321045 47 H 10.824901 5.058449 13.115068 3.397051 10.979417 48 H 9.656289 5.881783 11.060904 3.397835 9.150899 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699343 4.992720 6.805585 6.223964 7.036274 34 H 6.921587 6.437957 8.156841 7.749708 8.526895 35 H 6.170789 4.572758 7.095827 5.753430 6.921186 36 H 7.649781 6.266599 8.689792 7.495025 8.626089 37 H 6.513925 5.464358 7.587811 6.704131 7.674508 38 H 6.889919 5.285921 7.752683 6.363119 7.526829 39 H 8.694264 6.918762 9.574093 7.988490 9.264273 40 H 11.120963 10.205855 12.350387 11.529921 12.542394 41 H 11.113012 9.383744 12.036152 10.452872 11.739902 42 H 9.186287 8.616920 10.345258 9.841793 10.648082 43 H 2.911305 4.307343 4.244288 5.305648 5.283324 44 H 9.822307 8.478648 10.597175 9.359953 10.388452 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353782 3.321064 0.000000 34 H 9.896288 2.563569 1.772995 0.000000 35 H 8.156650 3.051466 4.239084 4.683859 0.000000 36 H 9.894950 2.504063 4.717408 4.515153 1.770931 37 H 8.972064 2.479231 4.892862 4.822441 1.768374 38 H 8.698482 4.021748 2.540861 3.480893 3.450642 39 H 10.410062 4.273446 4.487585 4.651952 3.447232 40 H 13.895259 4.515572 6.118432 4.701898 6.463244 41 H 12.877272 5.761167 6.552452 6.205405 5.490122 42 H 11.947988 4.685825 3.632259 2.541239 6.706203 43 H 6.616601 5.156178 4.594620 5.161000 5.901273 44 H 11.411794 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835720 5.863949 6.895715 6.655760 46 H 4.585742 5.542424 4.546443 5.975048 3.686262 47 H 2.666959 8.938336 7.671305 8.973345 8.122369 48 H 2.667270 8.012597 6.738365 8.308562 5.951008 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987679 6.187949 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208417 6.989263 4.556680 5.338022 4.228544 43 H 6.830614 5.666809 6.563649 8.233913 9.337640 44 H 7.101283 8.264535 3.740178 4.576374 6.584160 45 H 7.984607 6.762868 7.384490 9.194501 11.159276 46 H 5.409908 4.812801 4.422513 5.913456 9.450807 47 H 9.684513 8.516942 8.763533 10.624104 13.250553 48 H 7.715692 7.083200 6.482934 7.969861 11.868053 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392203 7.464405 0.000000 44 H 5.476648 4.155445 9.289780 0.000000 45 H 11.552517 9.163667 2.249089 10.215575 0.000000 46 H 8.370965 8.092466 4.774350 7.763967 4.281442 47 H 13.082161 11.136264 4.693239 11.498788 2.449257 48 H 10.394260 10.294754 6.323542 9.403993 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898399 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257589818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859380868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3109 587. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000003320 -0.000002059 2 9 0.000000399 -0.000003542 -0.000000869 3 9 0.000000220 -0.000000191 -0.000000667 4 8 -0.000000225 0.000001367 0.000000646 5 7 -0.000000684 -0.000001809 0.000003101 6 7 0.000000236 0.000000149 -0.000001367 7 7 -0.000000890 -0.000000225 0.000003883 8 7 -0.000001091 -0.000002480 0.000005228 9 7 -0.000000426 0.000005198 0.000000597 10 6 0.000000081 -0.000000342 -0.000000029 11 6 0.000000496 -0.000000642 -0.000001905 12 6 -0.000000178 -0.000001948 0.000001352 13 6 0.000000086 -0.000000286 -0.000000197 14 6 0.000000721 0.000001028 -0.000003208 15 6 0.000000551 -0.000001041 -0.000001834 16 6 0.000000216 -0.000001904 -0.000000643 17 6 -0.000000118 0.000001353 0.000000033 18 6 0.000000317 -0.000000575 -0.000001414 19 6 0.000000284 -0.000001913 -0.000000807 20 6 -0.000000041 0.000001412 -0.000000069 21 6 -0.000000802 -0.000002967 0.000003699 22 6 0.000000526 -0.000002516 -0.000001599 23 6 0.000000078 -0.000000226 -0.000000571 24 6 0.000000250 0.000000634 -0.000000901 25 6 -0.000001207 -0.000000578 0.000005293 26 6 0.000000201 -0.000000054 -0.000000954 27 6 -0.000000032 0.000002501 -0.000000510 28 6 0.000000060 0.000001112 -0.000000501 29 6 -0.000000208 0.000003677 -0.000000129 30 6 -0.000000110 0.000003016 -0.000000169 31 6 -0.000000221 0.000004229 0.000000240 32 1 0.000000685 -0.000001898 -0.000002482 33 1 -0.000000323 -0.000001658 0.000001692 34 1 -0.000000016 -0.000003294 0.000000758 35 1 0.000000508 0.000002251 -0.000002656 36 1 0.000000726 0.000001329 -0.000003311 37 1 0.000001041 0.000000742 -0.000004563 38 1 -0.000000537 0.000001462 0.000001937 39 1 -0.000000234 0.000002606 0.000000423 40 1 0.000000437 -0.000003183 -0.000001152 41 1 -0.000000168 0.000002697 0.000000131 42 1 -0.000000482 -0.000004397 0.000003045 43 1 0.000000594 -0.000003419 -0.000001651 44 1 -0.000001517 0.000000382 0.000006305 45 1 0.000000388 -0.000001487 -0.000001319 46 1 -0.000000038 0.000003014 -0.000000455 47 1 0.000000130 0.000000600 -0.000000603 48 1 -0.000000315 0.000005139 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000025 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= 3.18D-12 DEPred=-1.37D-11 R=-2.32D-01 Trust test=-2.32D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00119 0.00234 0.00325 0.00352 0.00628 Eigenvalues --- 0.00784 0.00983 0.01404 0.01507 0.01595 Eigenvalues --- 0.01712 0.01882 0.01963 0.02120 0.02126 Eigenvalues --- 0.02180 0.02187 0.02199 0.02228 0.02237 Eigenvalues --- 0.02240 0.02250 0.02258 0.02285 0.02299 Eigenvalues --- 0.02303 0.02317 0.02322 0.02334 0.02486 Eigenvalues --- 0.02532 0.02565 0.03230 0.03517 0.04097 Eigenvalues --- 0.04948 0.05216 0.05349 0.05553 0.05672 Eigenvalues --- 0.05755 0.05916 0.06000 0.06349 0.06634 Eigenvalues --- 0.07762 0.08218 0.08640 0.09308 0.12443 Eigenvalues --- 0.15010 0.15383 0.15584 0.15906 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16013 0.16016 Eigenvalues --- 0.16034 0.16061 0.16117 0.16825 0.17206 Eigenvalues --- 0.18052 0.19896 0.20733 0.22034 0.22115 Eigenvalues --- 0.22636 0.23197 0.23281 0.23928 0.24107 Eigenvalues --- 0.24289 0.24607 0.24759 0.25013 0.25066 Eigenvalues --- 0.25126 0.25910 0.26592 0.27375 0.28051 Eigenvalues --- 0.28993 0.29536 0.30066 0.30688 0.31917 Eigenvalues --- 0.33283 0.33805 0.34016 0.34791 0.34979 Eigenvalues --- 0.35046 0.35065 0.35380 0.35455 0.35819 Eigenvalues --- 0.35934 0.35947 0.35984 0.36058 0.36100 Eigenvalues --- 0.36178 0.36407 0.36514 0.36576 0.36734 Eigenvalues --- 0.37281 0.41623 0.42410 0.43022 0.43349 Eigenvalues --- 0.43637 0.44874 0.46186 0.46349 0.47099 Eigenvalues --- 0.47251 0.47505 0.48165 0.48372 0.48655 Eigenvalues --- 0.48683 0.50035 0.50576 0.51005 0.52886 Eigenvalues --- 0.53599 0.53819 0.56253 0.57529 0.61899 Eigenvalues --- 0.64714 0.65554 1.28438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.88738741D-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: 0.63063 0.36937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 -0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 -0.00000 0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 -0.00000 0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 -0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 -0.00000 0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 -0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 -0.00000 0.00000 0.00000 1.91388 A20 1.88445 0.00000 -0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 -0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 -0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 0.00000 1.91595 A31 1.93008 0.00000 -0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 -0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.266839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570513 2.601825 2 9 0 -3.556455 -0.945747 1.733661 3 9 0 -6.924676 -0.955654 -1.506382 4 8 0 -0.782366 0.315538 -1.214387 5 7 0 -2.183183 1.986170 0.810090 6 7 0 1.563174 -1.044158 0.236817 7 7 0 -1.974615 2.727566 -0.298797 8 7 0 -3.796966 3.457340 0.804329 9 7 0 8.658695 0.774892 -1.744828 10 6 0 -1.502784 -0.184666 -0.115630 11 6 0 -0.864158 -1.546705 0.272604 12 6 0 -1.375814 0.813211 1.054988 13 6 0 -2.968340 -0.395540 -0.486548 14 6 0 -0.773675 -2.474256 -0.935790 15 6 0 0.491472 -1.365348 0.888594 16 6 0 -3.929329 -0.768452 0.445790 17 6 0 -3.407584 -0.220044 -1.795905 18 6 0 2.655854 -0.935376 1.065368 19 6 0 -5.260858 -0.963149 0.138697 20 6 0 -4.734911 -0.405266 -2.157410 21 6 0 -3.278557 2.424600 1.443622 22 6 0 2.396177 -1.184068 2.385802 23 6 0 -5.638404 -0.773934 -1.178602 24 6 0 3.952383 -0.572936 0.483678 25 6 0 -2.967401 3.596912 -0.254045 26 6 0 5.120588 -0.540784 1.252539 27 6 0 4.028779 -0.250253 -0.875026 28 6 0 6.331270 -0.193790 0.685545 29 6 0 5.234902 0.097418 -1.453351 30 6 0 6.394914 0.127972 -0.674327 31 6 0 7.643802 0.485057 -1.264965 32 1 0 -1.519387 -1.987157 1.024916 33 1 0 -0.332465 1.112526 1.137375 34 1 0 -1.699284 0.378655 1.995717 35 1 0 -0.097711 -2.051139 -1.674379 36 1 0 -1.754213 -2.608783 -1.389368 37 1 0 -0.395095 -3.448626 -0.632390 38 1 0 -1.020617 1.253154 -1.304477 39 1 0 -2.679143 0.062809 -2.540887 40 1 0 -5.972220 -1.247813 0.898232 41 1 0 -5.068746 -0.268251 -3.174902 42 1 0 -3.646969 1.972253 2.349084 43 1 0 3.070682 -1.162177 3.224199 44 1 0 -3.088502 4.355631 -1.008794 45 1 0 5.089025 -0.794129 2.302668 46 1 0 3.126097 -0.275630 -1.466792 47 1 0 7.228947 -0.172692 1.286101 48 1 0 5.285599 0.346149 -2.503478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522105 4.239976 6.279265 0.000000 5 N 4.942344 3.366749 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665459 3.075114 4.852497 7 N 5.854584 4.486238 6.287088 2.842120 1.350110 8 N 7.009112 4.506515 5.881877 4.799370 2.183729 9 N 9.329629 12.816801 15.680979 9.467101 11.204514 10 C 3.788361 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545003 2.882660 6.362341 2.397899 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953959 4.148033 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978350 4.288661 16 C 5.208521 1.352435 3.580241 3.719489 3.281719 17 C 6.196506 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248161 9.919722 4.310850 5.658346 19 C 6.518452 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586539 21 C 5.786247 3.394199 5.781248 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031234 5.788248 23 C 7.460362 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621292 11.064232 5.107901 6.655880 25 C 6.973543 4.993367 6.160701 4.057592 2.083716 26 C 4.694502 8.699802 12.364148 6.454756 7.741210 27 C 4.962211 8.051382 10.994289 4.856171 6.813933 28 C 6.065377 9.971514 13.457530 7.380581 8.789975 29 C 6.276754 9.409208 12.205209 6.025960 7.982389 30 C 6.749415 10.294709 13.389475 7.200013 8.901693 31 C 8.172471 11.682667 14.641533 8.428024 10.155236 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240582 3.871196 7.397572 2.523566 2.072565 34 H 3.183494 2.296039 6.430381 3.339085 2.055231 35 H 4.384613 4.979913 6.916340 2.506293 5.178961 36 H 4.821518 3.970778 5.429569 3.086545 5.112262 37 H 3.909506 4.675126 7.043735 3.828528 5.900425 38 H 5.132737 4.527242 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895426 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411935 42 H 5.647367 2.983565 5.846420 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060583 6.583549 44 H 7.927249 5.987040 6.570660 4.656488 3.121263 45 H 4.424297 8.665511 12.604125 6.933561 7.927349 46 H 4.889410 7.439655 10.073830 3.960968 6.203901 47 H 6.763423 10.822330 14.447701 8.406661 9.668271 48 H 7.096960 9.889604 12.319891 6.203458 8.333793 6 7 8 9 10 6 N 0.000000 7 N 5.198918 0.000000 8 N 7.022583 2.251759 0.000000 9 N 7.588299 10.907394 12.993738 0.000000 10 C 3.203600 2.955887 4.401568 10.335894 0.000000 11 C 2.479067 4.452977 5.824480 10.007226 1.553615 12 C 3.571677 2.419928 3.593915 10.417860 1.543447 13 C 4.634500 3.282763 4.147008 11.753345 1.526402 14 C 2.980109 5.376521 6.881289 10.009052 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073998 4.243040 12.870085 2.558148 17 C 5.433191 3.603213 4.520619 12.107337 2.540244 18 C 1.375602 6.059649 7.810441 6.845167 4.387779 19 C 6.825218 4.961065 4.703910 14.153530 3.846275 20 C 6.768042 4.570374 4.956951 13.451829 3.829383 21 C 6.077090 2.197288 1.320604 12.465381 3.520355 22 C 2.309027 6.450719 7.899288 7.753629 4.738973 23 C 7.344329 5.143725 5.022608 14.391891 4.310510 24 C 2.447715 6.828974 8.740615 5.378871 5.501707 25 C 6.504352 1.320374 1.351967 12.056216 4.057658 26 C 3.733667 7.964337 9.783080 4.820105 6.772575 27 C 2.818810 6.726083 8.820928 4.821162 5.583832 28 C 4.864074 8.859514 10.766895 3.501709 7.874921 29 C 4.200172 7.760658 9.897517 3.502326 6.874990 30 C 5.054679 8.771997 10.823379 2.586346 7.923605 31 C 6.447315 9.923521 12.000317 1.159432 9.242810 32 H 3.318514 4.918136 5.905808 10.903841 2.133096 33 H 3.009276 2.714333 4.196646 9.447860 2.149971 34 H 3.970109 3.295145 3.911263 11.019819 2.194021 35 H 2.724925 5.315169 7.083207 9.201416 2.808496 36 H 4.012180 5.451105 6.766314 10.954646 2.749904 37 H 3.220529 6.383692 7.831300 10.052201 3.485320 38 H 3.785394 2.023709 4.124757 9.701120 1.926958 39 H 5.190210 3.553064 4.895186 11.388036 2.706831 40 H 7.567107 5.763450 5.184497 15.004692 4.704684 41 H 7.498281 5.178856 5.597475 13.841094 4.699171 42 H 6.380125 3.221573 2.148080 13.023945 3.914670 43 H 3.348277 7.279878 8.623242 7.724595 5.746876 44 H 7.235148 2.096529 2.143890 12.302849 4.891475 45 H 4.094127 8.310533 9.963977 5.620195 7.047805 46 H 2.436318 6.033297 8.186688 5.638310 4.822909 47 H 5.827644 9.779006 11.618090 3.482617 8.843536 48 H 4.826863 7.952514 10.154511 3.483841 7.215658 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394544 5.859303 4.258457 2.213747 19 C 4.437279 4.369052 2.443102 4.855180 5.814930 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374465 22 C 3.902165 4.470806 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535114 6.990652 5.288244 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147302 6.638943 8.275039 6.577950 4.716044 27 C 5.190248 5.836569 7.009401 5.292773 4.106865 28 C 7.333149 7.781368 9.375354 7.636066 5.959616 29 C 6.548327 7.106736 8.274714 6.556247 5.488581 30 C 7.509683 7.990262 9.379757 7.630768 6.286760 31 C 8.881303 9.318977 10.677028 8.928595 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464768 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513556 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334660 6.777491 8.535791 6.905193 4.843902 46 H 4.534673 5.273723 6.173931 4.508231 3.698186 47 H 8.271242 8.664141 10.352614 8.618350 6.853759 48 H 7.007783 7.566720 8.529104 6.864920 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183937 6.830062 4.136325 4.805886 22 C 6.629360 7.218010 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884228 7.712986 1.466531 9.227951 9.081440 25 C 4.524541 4.140078 7.341900 5.119409 4.771196 26 C 9.088656 9.062318 2.503127 10.449567 10.429620 27 C 8.083599 7.493226 2.473752 9.371937 8.858375 28 C 10.279476 10.050053 3.768673 11.630494 11.427489 29 C 9.398915 8.655096 3.749946 10.668664 10.007276 30 C 10.423446 9.872589 4.258851 11.734929 11.240858 31 C 11.765854 11.086577 5.685745 13.061309 12.442736 32 H 2.761965 3.826879 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623416 5.440114 5.704458 34 H 2.948088 4.201562 4.643216 4.234827 5.203655 35 H 4.563080 3.784565 4.041443 5.579341 4.944274 36 H 3.389064 2.933425 5.317398 4.164091 3.785491 37 H 4.564715 4.566465 4.301988 5.517954 5.515590 38 H 3.951067 2.847705 4.891040 4.997438 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695147 7.058882 4.013357 5.210058 43 H 7.541534 8.249667 2.209994 8.886759 9.511147 44 H 5.392497 4.653833 8.080503 5.858778 5.166828 45 H 9.207571 9.450939 2.733346 10.575037 10.795982 46 H 7.326656 6.542202 2.658614 8.566872 7.892352 47 H 11.205721 11.074151 4.641507 12.567283 12.451738 48 H 9.739374 8.740290 4.614599 10.950940 10.054602 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886267 2.532457 9.735849 0.000000 25 C 2.086434 7.654706 5.205128 8.112662 0.000000 26 C 8.909301 3.020019 11.032711 1.398886 9.209011 27 C 8.119614 3.764360 9.686115 1.398585 8.008298 28 C 9.988965 4.399600 12.127848 2.417355 10.085511 29 C 9.289091 4.943649 10.911623 2.417915 8.997920 30 C 10.165443 5.203435 12.077602 2.792527 9.993154 31 C 11.419115 6.606939 13.342020 4.219440 11.104198 32 H 4.767975 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778677 6.088963 4.650594 3.879576 34 H 2.642877 4.400804 5.188586 5.927321 4.126346 35 H 6.314423 4.843176 5.707567 4.821364 6.492530 36 H 5.973642 5.788563 4.300934 6.341783 6.424285 37 H 6.864325 4.693496 5.911397 5.330644 7.509961 38 H 3.744679 5.588622 5.044688 5.591318 3.222821 39 H 4.670510 7.182329 3.363508 7.316373 4.219315 40 H 4.586925 8.499823 2.156208 9.956156 5.816187 41 H 5.637994 9.353353 2.136689 9.739548 5.280770 42 H 1.077129 6.817867 4.894070 8.228479 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438339 44 H 3.127194 8.502544 5.730905 8.723091 1.077017 45 H 9.006364 2.722204 11.278181 2.156294 9.524916 46 H 7.535339 4.024987 8.783384 2.139035 7.321069 47 H 10.824896 5.058448 13.115067 3.397051 10.979412 48 H 9.656309 5.881784 11.060909 3.397835 9.150924 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366442 33 H 5.699340 4.992733 6.805585 6.223977 7.036280 34 H 6.921585 6.437966 8.156841 7.749716 8.526900 35 H 6.170791 4.572754 7.095829 5.753426 6.921185 36 H 7.649783 6.266595 8.689793 7.495022 8.626088 37 H 6.513928 5.464351 7.587813 6.704124 7.674505 38 H 6.889916 5.285931 7.752683 6.363129 7.526834 39 H 8.694263 6.918766 9.574093 7.988495 9.264276 40 H 11.120962 10.205859 12.350387 11.529925 12.542397 41 H 11.113011 9.383747 12.036152 10.452875 11.739904 42 H 9.186284 8.616932 10.345257 9.841806 10.648088 43 H 2.911304 4.307344 4.244287 5.305649 5.283324 44 H 9.822304 8.478664 10.597175 9.359971 10.388462 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353789 3.321064 0.000000 34 H 9.896293 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972061 2.479232 4.892862 4.822441 1.768374 38 H 8.698488 4.021748 2.540861 3.480893 3.450642 39 H 10.410065 4.273447 4.487585 4.651952 3.447232 40 H 13.895262 4.515573 6.118433 4.701898 6.463243 41 H 12.877274 5.761167 6.552452 6.205405 5.490122 42 H 11.947995 4.685824 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594618 5.160999 5.901274 44 H 11.411805 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835721 5.863940 6.895708 6.655765 46 H 4.585742 5.542423 4.546462 5.975062 3.686253 47 H 2.666959 8.938337 7.671301 8.973342 8.122372 48 H 2.667270 8.012597 6.738382 8.308574 5.951001 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052687 4.603196 2.386700 0.000000 40 H 4.987678 6.187948 5.968679 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208417 6.989263 4.556680 5.338022 4.228544 43 H 6.830614 5.666810 6.563647 8.233912 9.337640 44 H 7.101283 8.264535 3.740179 4.576374 6.584159 45 H 7.984611 6.762876 7.384483 9.194499 11.159274 46 H 5.409901 4.812788 4.422530 5.913463 9.450812 47 H 9.684516 8.516946 8.763529 10.624103 13.250552 48 H 7.715687 7.083189 6.482949 7.969868 11.868059 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392203 7.464403 0.000000 44 H 5.476647 4.155445 9.289779 0.000000 45 H 11.552516 9.163657 2.249086 10.215564 0.000000 46 H 8.370970 8.092484 4.774352 7.763993 4.281442 47 H 13.082161 11.136259 4.693238 11.498783 2.449257 48 H 10.394265 10.294772 6.323542 9.404020 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898401 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256160430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857951485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1291 809. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 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 0.000000577 -0.000003370 -0.000002075 2 9 0.000000421 -0.000003541 -0.000000839 3 9 0.000000245 -0.000000182 -0.000000658 4 8 -0.000000230 0.000001354 0.000000638 5 7 -0.000000760 -0.000001891 0.000003242 6 7 0.000000121 0.000000136 -0.000001275 7 7 -0.000000761 -0.000000074 0.000003748 8 7 -0.000000945 -0.000002539 0.000005326 9 7 -0.000000412 0.000005210 0.000000589 10 6 0.000000124 -0.000000363 -0.000000033 11 6 0.000000541 -0.000000668 -0.000001863 12 6 -0.000000116 -0.000002069 0.000001333 13 6 0.000000136 -0.000000256 -0.000000199 14 6 0.000000724 0.000001058 -0.000003192 15 6 0.000000634 -0.000000979 -0.000001910 16 6 0.000000194 -0.000001904 -0.000000625 17 6 -0.000000157 0.000001349 -0.000000023 18 6 0.000000302 -0.000000602 -0.000001589 19 6 0.000000243 -0.000001908 -0.000000826 20 6 -0.000000032 0.000001406 -0.000000051 21 6 -0.000000975 -0.000002808 0.000003641 22 6 0.000000530 -0.000002484 -0.000001518 23 6 0.000000069 -0.000000229 -0.000000590 24 6 0.000000286 0.000000633 -0.000000912 25 6 -0.000001354 -0.000000648 0.000005281 26 6 0.000000220 -0.000000070 -0.000000948 27 6 -0.000000032 0.000002516 -0.000000501 28 6 0.000000060 0.000001096 -0.000000553 29 6 -0.000000173 0.000003709 -0.000000095 30 6 -0.000000084 0.000003028 -0.000000193 31 6 -0.000000313 0.000004202 0.000000286 32 1 0.000000679 -0.000001898 -0.000002486 33 1 -0.000000314 -0.000001650 0.000001685 34 1 -0.000000036 -0.000003270 0.000000779 35 1 0.000000498 0.000002240 -0.000002651 36 1 0.000000722 0.000001323 -0.000003317 37 1 0.000001038 0.000000745 -0.000004568 38 1 -0.000000551 0.000001469 0.000001930 39 1 -0.000000224 0.000002605 0.000000425 40 1 0.000000442 -0.000003178 -0.000001145 41 1 -0.000000160 0.000002692 0.000000140 42 1 -0.000000451 -0.000004395 0.000003020 43 1 0.000000623 -0.000003417 -0.000001612 44 1 -0.000001503 0.000000367 0.000006311 45 1 0.000000393 -0.000001516 -0.000001324 46 1 -0.000000045 0.000003037 -0.000000447 47 1 0.000000130 0.000000572 -0.000000604 48 1 -0.000000327 0.000005164 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006311 RMS 0.000001893 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 0.000000043 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= 1.14D-11 DEPred=-3.27D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00119 0.00244 0.00317 0.00385 0.00631 Eigenvalues --- 0.00784 0.00982 0.01397 0.01512 0.01595 Eigenvalues --- 0.01711 0.01882 0.01964 0.02120 0.02126 Eigenvalues --- 0.02180 0.02188 0.02198 0.02228 0.02237 Eigenvalues --- 0.02241 0.02250 0.02258 0.02285 0.02300 Eigenvalues --- 0.02304 0.02317 0.02322 0.02334 0.02487 Eigenvalues --- 0.02531 0.02563 0.03227 0.03503 0.04071 Eigenvalues --- 0.04949 0.05224 0.05329 0.05550 0.05672 Eigenvalues --- 0.05754 0.05910 0.06001 0.06350 0.06577 Eigenvalues --- 0.07754 0.08174 0.08635 0.09287 0.12412 Eigenvalues --- 0.14970 0.15386 0.15564 0.15917 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16016 Eigenvalues --- 0.16034 0.16061 0.16116 0.16836 0.17194 Eigenvalues --- 0.18059 0.19779 0.20711 0.22033 0.22128 Eigenvalues --- 0.22642 0.23131 0.23281 0.23927 0.24087 Eigenvalues --- 0.24282 0.24621 0.24756 0.25010 0.25068 Eigenvalues --- 0.25125 0.25906 0.26572 0.27371 0.27988 Eigenvalues --- 0.28964 0.29532 0.30043 0.30684 0.31839 Eigenvalues --- 0.33292 0.33809 0.34048 0.34806 0.34979 Eigenvalues --- 0.35045 0.35072 0.35379 0.35455 0.35827 Eigenvalues --- 0.35934 0.35947 0.35985 0.36058 0.36101 Eigenvalues --- 0.36181 0.36410 0.36515 0.36575 0.36736 Eigenvalues --- 0.37306 0.41605 0.42385 0.43023 0.43414 Eigenvalues --- 0.43661 0.44865 0.46188 0.46294 0.47062 Eigenvalues --- 0.47249 0.47496 0.48166 0.48388 0.48664 Eigenvalues --- 0.48682 0.50091 0.50562 0.51010 0.52922 Eigenvalues --- 0.53602 0.53820 0.56283 0.57517 0.61766 Eigenvalues --- 0.64660 0.65567 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.11840755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19062005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 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0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91389 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.693260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570530 2.601836 2 9 0 -3.556454 -0.945717 1.733672 3 9 0 -6.924676 -0.955655 -1.506371 4 8 0 -0.782360 0.315513 -1.214393 5 7 0 -2.183165 1.986176 0.810067 6 7 0 1.563168 -1.044164 0.236828 7 7 0 -1.974589 2.727563 -0.298824 8 7 0 -3.796948 3.457347 0.804284 9 7 0 8.658669 0.774947 -1.744826 10 6 0 -1.502780 -0.184674 -0.115631 11 6 0 -0.864162 -1.546713 0.272618 12 6 0 -1.375802 0.813215 1.054977 13 6 0 -2.968337 -0.395545 -0.486546 14 6 0 -0.773683 -2.474277 -0.935765 15 6 0 0.491468 -1.365357 0.888607 16 6 0 -3.929328 -0.768438 0.445798 17 6 0 -3.407581 -0.220066 -1.795905 18 6 0 2.655851 -0.935386 1.065377 19 6 0 -5.260858 -0.963134 0.138708 20 6 0 -4.734909 -0.405286 -2.157407 21 6 0 -3.278544 2.424611 1.443587 22 6 0 2.396178 -1.184084 2.385810 23 6 0 -5.638403 -0.773936 -1.178593 24 6 0 3.952376 -0.572938 0.483684 25 6 0 -2.967375 3.596910 -0.254087 26 6 0 5.120598 -0.540868 1.252522 27 6 0 4.028750 -0.250160 -0.874999 28 6 0 6.331276 -0.193860 0.685527 29 6 0 5.234868 0.097526 -1.453325 30 6 0 6.394897 0.127999 -0.674323 31 6 0 7.643780 0.485099 -1.264963 32 1 0 -1.519395 -1.987153 1.024934 33 1 0 -0.332452 1.112525 1.137356 34 1 0 -1.699272 0.378672 1.995712 35 1 0 -0.097715 -2.051171 -1.674357 36 1 0 -1.754222 -2.608803 -1.389345 37 1 0 -0.395109 -3.448646 -0.632355 38 1 0 -1.020604 1.253130 -1.304493 39 1 0 -2.679138 0.062774 -2.540891 40 1 0 -5.972221 -1.247783 0.898247 41 1 0 -5.068742 -0.268285 -3.174901 42 1 0 -3.646962 1.972271 2.349050 43 1 0 3.070685 -1.162193 3.224206 44 1 0 -3.088470 4.355623 -1.008842 45 1 0 5.089052 -0.794293 2.302632 46 1 0 3.126054 -0.275476 -1.466746 47 1 0 7.228967 -0.172827 1.286064 48 1 0 5.285547 0.346331 -2.503435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431157 0.000000 3 F 8.721178 4.673639 0.000000 4 O 4.522116 4.239975 6.279265 0.000000 5 N 4.942363 3.366744 6.041703 2.975199 0.000000 6 N 2.557715 5.334863 8.665453 3.075104 4.852482 7 N 5.854602 4.486237 6.287100 2.842123 1.350111 8 N 7.009133 4.506503 5.881870 4.799366 2.183729 9 N 9.329628 12.816780 15.680960 9.467073 11.204461 10 C 3.788372 2.866475 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343815 2.384487 3.809190 12 C 3.545021 2.882657 6.362343 2.397899 1.444871 13 C 4.969676 2.361765 4.123880 2.411195 2.823171 14 C 3.953953 4.148036 6.361330 2.803683 4.993016 15 C 1.743805 4.156429 7.804036 2.978350 4.288660 16 C 5.208527 1.352436 3.580241 3.719488 3.281718 17 C 6.196512 3.606473 3.604841 2.741676 3.627367 18 C 2.533882 6.248156 9.919718 4.310846 5.658338 19 C 6.518456 2.334353 2.339793 4.850027 4.315245 20 C 7.350034 4.101380 2.349859 4.126920 4.586544 21 C 5.786268 3.394186 5.781240 4.212373 1.339189 22 C 1.710787 5.992990 10.103444 5.031238 5.788256 23 C 7.460365 3.584035 1.339761 4.976880 4.848882 24 C 3.972098 7.621283 11.064224 5.107889 6.655859 25 C 6.973563 4.993361 6.160705 4.057591 2.083716 26 C 4.694503 8.699806 12.364148 6.454763 7.741232 27 C 4.962209 8.051352 10.994266 4.856125 6.813849 28 C 6.065378 9.971514 13.457526 7.380580 8.789982 29 C 6.276751 9.409178 12.205183 6.025913 7.982303 30 C 6.749415 10.294692 13.389460 7.199989 8.901651 31 C 8.172470 11.682648 14.641515 8.427998 10.155187 32 H 2.789561 2.395100 6.057108 3.295464 4.034117 33 H 3.240605 3.871194 7.397573 2.523563 2.072565 34 H 3.183510 2.296039 6.430386 3.339085 2.055231 35 H 4.384607 4.979916 6.916341 2.506292 5.178961 36 H 4.821514 3.970784 5.429567 3.086543 5.112264 37 H 3.909493 4.675130 7.043731 3.828528 5.900425 38 H 5.132750 4.527240 6.306945 0.971598 2.521957 39 H 6.389909 4.478686 4.486872 2.328356 3.895432 40 H 6.936105 2.573929 2.602825 5.817371 4.982289 41 H 8.297629 5.180735 2.588621 4.749472 5.411942 42 H 5.647387 2.983544 5.846403 4.863015 2.123997 43 H 2.443172 6.796140 11.060211 6.060588 6.583558 44 H 7.927268 5.987036 6.570668 4.656488 3.121264 45 H 4.424299 8.665530 12.604134 6.933586 7.927415 46 H 4.889406 7.439611 10.073797 3.960890 6.203770 47 H 6.763425 10.822338 14.447703 8.406671 9.668304 48 H 7.096958 9.889562 12.319856 6.203392 8.333670 6 7 8 9 10 6 N 0.000000 7 N 5.198901 0.000000 8 N 7.022567 2.251759 0.000000 9 N 7.588297 10.907329 12.993676 0.000000 10 C 3.203590 2.955891 4.401563 10.335870 0.000000 11 C 2.479066 4.452980 5.824476 10.007222 1.553615 12 C 3.571662 2.419928 3.593915 10.417820 1.543447 13 C 4.634492 3.282770 4.147000 11.753323 1.526401 14 C 2.980113 5.376524 6.881284 10.009061 2.538993 15 C 1.294806 4.923762 6.454153 8.844153 2.525774 16 C 5.503381 4.074002 4.243029 12.870064 2.558147 17 C 5.433184 3.603226 4.520614 12.107314 2.540244 18 C 1.375602 6.059638 7.810434 6.845167 4.387774 19 C 6.825212 4.961073 4.703900 14.153510 3.846275 20 C 6.768035 4.570387 4.956946 13.451807 3.829383 21 C 6.077075 2.197288 1.320604 12.465329 3.520350 22 C 2.309027 6.450725 7.899298 7.753629 4.738977 23 C 7.344322 5.143736 5.022601 14.391870 4.310510 24 C 2.447714 6.828949 8.740594 5.378870 5.501696 25 C 6.504336 1.320374 1.351967 12.056147 4.057657 26 C 3.733664 7.964358 9.783111 4.820105 6.772581 27 C 2.818811 6.725986 8.820835 4.821162 5.583794 28 C 4.864072 8.859518 10.766909 3.501708 7.874920 29 C 4.200172 7.760556 9.897418 3.502326 6.874952 30 C 5.054677 8.771945 10.823332 2.586346 7.923585 31 C 6.447314 9.923461 12.000261 1.159432 9.242787 32 H 3.318514 4.918139 5.905803 10.903842 2.133095 33 H 3.009258 2.714329 4.196649 9.447814 2.149970 34 H 3.970094 3.295146 3.911264 11.019782 2.194023 35 H 2.724928 5.315172 7.083202 9.201423 2.808496 36 H 4.012183 5.451111 6.766307 10.954653 2.749904 37 H 3.220539 6.383695 7.831295 10.052226 3.485320 38 H 3.785381 2.023712 4.124754 9.701077 1.926958 39 H 5.190203 3.553078 4.895183 11.388011 2.706832 40 H 7.567101 5.763455 5.184486 15.004673 4.704684 41 H 7.498274 5.178871 5.597473 13.841072 4.699171 42 H 6.380111 3.221573 2.148081 13.023900 3.914662 43 H 3.348278 7.279886 8.623256 7.724594 5.746881 44 H 7.235132 2.096529 2.143890 12.302772 4.891476 45 H 4.094122 8.310600 9.964060 5.620195 7.047828 46 H 2.436321 6.033146 8.186543 5.638311 4.822848 47 H 5.827641 9.779038 11.618135 3.482616 8.843546 48 H 4.826865 7.952368 10.154365 3.483841 7.215606 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515764 2.524591 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874118 3.847315 2.481662 0.000000 16 C 3.167167 3.064836 1.389898 3.844047 4.482837 17 C 3.536631 3.650113 1.392175 3.571936 4.870409 18 C 3.659601 4.394536 5.859299 4.258458 2.213747 19 C 4.437277 4.369052 2.443102 4.855181 5.814928 20 C 4.710685 4.804972 2.431594 4.632973 6.124945 21 C 4.792893 2.523498 3.431461 5.994560 5.374463 22 C 3.902166 4.470812 6.135980 4.769222 2.429485 23 C 5.049413 5.067312 2.784127 5.159033 6.496031 24 C 4.918518 5.535095 6.990642 5.288248 3.573482 25 C 5.581915 3.463482 3.999216 6.491246 6.155764 26 C 6.147299 6.638959 8.275043 6.577935 4.716043 27 C 5.190247 5.836502 7.009369 5.292802 4.106864 28 C 7.333146 7.781372 9.375352 7.636055 5.959614 29 C 6.548325 7.106669 8.274681 6.556273 5.488580 30 C 7.509680 7.990229 9.379739 7.630775 6.286758 31 C 8.881300 9.318940 10.677007 8.928604 7.695298 32 H 1.090549 2.804209 2.630061 2.153536 2.109215 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715432 1.085561 2.893362 4.193995 3.011089 35 H 2.152355 4.157822 3.520293 1.086954 2.717769 36 H 2.163877 4.222336 2.680976 1.088709 3.431960 37 H 2.157855 4.687463 3.995521 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753731 3.735307 39 H 3.714892 3.897706 2.124624 3.555814 4.884031 40 H 5.154904 5.039776 3.415740 5.647361 6.464765 41 H 5.585540 5.718331 3.413964 5.322373 6.973636 42 H 4.943561 2.859406 3.756020 6.230372 5.513552 43 H 4.933837 5.327198 7.129321 5.814301 3.485492 44 H 6.436401 4.443110 4.781299 7.211873 7.010412 45 H 6.334655 6.777542 8.535809 6.905160 4.843899 46 H 4.534673 5.273618 6.173881 4.508283 3.698185 47 H 8.271238 8.664164 10.352621 8.618330 6.853757 48 H 7.007782 7.566627 8.529058 6.864961 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742686 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080264 2.420736 0.000000 21 C 3.408030 4.183931 6.830056 4.136314 4.805879 22 C 6.629362 7.218012 1.368512 7.983012 8.491157 23 C 2.357883 2.380003 8.593958 1.383336 1.382129 24 C 7.884219 7.712976 1.466531 9.227943 9.081431 25 C 4.524539 4.140083 7.341891 5.119409 4.771203 26 C 9.088660 9.062320 2.503127 10.449570 10.429622 27 C 8.083571 7.493196 2.473751 9.371912 8.858349 28 C 10.279475 10.050051 3.768673 11.630492 11.427485 29 C 9.398885 8.655064 3.749945 10.668637 10.007247 30 C 10.423430 9.872571 4.258850 11.734914 11.240841 31 C 11.765835 11.086556 5.685745 13.061291 12.442715 32 H 2.761963 3.826876 4.305871 3.979014 4.792612 33 H 4.117499 4.453790 3.623406 5.440114 5.704458 34 H 2.948092 4.201567 4.643207 4.234832 5.203660 35 H 4.563082 3.784564 4.041441 5.579343 4.944273 36 H 3.389067 2.933420 5.317398 4.164093 3.785486 37 H 4.564716 4.566461 4.301992 5.517954 5.515585 38 H 3.951067 2.847709 4.891033 4.997439 4.156184 39 H 3.342783 1.079644 6.516410 3.859795 2.142973 40 H 2.146600 3.859021 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837099 3.391125 1.079587 42 H 3.348670 4.695136 7.058876 4.013337 5.210044 43 H 7.541537 8.249669 2.209994 8.886761 9.511149 44 H 5.392497 4.653840 8.080494 5.858781 5.166838 45 H 9.207588 9.450953 2.733345 10.575051 10.795994 46 H 7.326612 6.542155 2.658612 8.566834 7.892312 47 H 11.205728 11.074155 4.641507 12.567288 12.451741 48 H 9.739333 8.740245 4.614598 10.950903 10.054561 21 22 23 24 25 21 C 0.000000 22 C 6.790651 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886248 2.532457 9.735841 0.000000 25 C 2.086434 7.654715 5.205132 8.112637 0.000000 26 C 8.909330 3.020022 11.032712 1.398886 9.209038 27 C 8.119531 3.764357 9.686090 1.398585 8.008198 28 C 9.988978 4.399603 12.127846 2.417355 10.085520 29 C 9.289004 4.943647 10.911596 2.417914 8.997813 30 C 10.165403 5.203435 12.077585 2.792526 9.993101 31 C 11.419067 6.606939 13.342001 4.219439 11.104136 32 H 4.767970 4.222394 4.826350 5.677432 5.908832 33 H 3.239569 3.778686 6.088964 4.650572 3.879575 34 H 2.642879 4.400806 5.188591 5.927302 4.126346 35 H 6.314418 4.843171 5.707568 4.821365 6.492529 36 H 5.973636 5.788561 4.300932 6.341785 6.424284 37 H 6.864320 4.693490 5.911394 5.330654 7.509960 38 H 3.744676 5.588627 5.044691 5.591299 3.222821 39 H 4.670507 7.182331 3.363508 7.316363 4.219321 40 H 4.586913 8.499823 2.156208 9.956149 5.816186 41 H 5.637990 9.353354 2.136689 9.739539 5.280779 42 H 1.077129 6.817879 4.894053 8.228463 3.142867 43 H 7.506562 1.076265 9.766453 2.938547 8.438350 44 H 3.127194 8.502552 5.730912 8.723065 1.077017 45 H 9.006440 2.722210 11.278193 2.156294 9.524993 46 H 7.535210 4.024982 8.783348 2.139035 7.320914 47 H 10.824938 5.058452 13.115070 3.397050 10.979452 48 H 9.656184 5.881781 11.060872 3.397835 9.150768 26 27 28 29 30 26 C 0.000000 27 C 2.408940 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447152 1.426914 32 H 6.799488 6.116273 8.060033 7.490509 8.366442 33 H 5.699361 4.992651 6.805590 6.223897 7.036241 34 H 6.921597 6.437907 8.156842 7.749657 8.526868 35 H 6.170773 4.572781 7.095815 5.753451 6.921190 36 H 7.649769 6.266618 8.689782 7.495044 8.626093 37 H 6.513906 5.464405 7.587800 6.704176 7.674525 38 H 6.889928 5.285860 7.752683 6.363057 7.526798 39 H 8.694265 6.918734 9.574090 7.988460 9.264256 40 H 11.120965 10.205835 12.350386 11.529899 12.542382 41 H 11.113011 9.383721 12.036147 10.452847 11.739887 42 H 9.186313 8.616858 10.345272 9.841728 10.648054 43 H 2.911310 4.307339 4.244291 5.305645 5.283323 44 H 9.822331 8.478559 10.597183 9.359856 10.388405 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353745 3.321066 0.000000 34 H 9.896259 2.563571 1.772995 0.000000 35 H 8.156655 3.051466 4.239081 4.683859 0.000000 36 H 9.894955 2.504064 4.717407 4.515156 1.770931 37 H 8.972084 2.479232 4.892861 4.822442 1.768374 38 H 8.698447 4.021748 2.540856 3.480893 3.450642 39 H 10.410043 4.273443 4.487586 4.651957 3.447229 40 H 13.895245 4.515570 6.118433 4.701902 6.463245 41 H 12.877253 5.761162 6.552453 6.205410 5.490120 42 H 11.947954 4.685815 3.632264 2.541240 6.706195 43 H 6.616600 5.156180 4.594629 5.161003 5.901268 44 H 11.411737 6.843176 4.766497 5.174297 7.101728 45 H 4.570690 6.835715 5.864002 6.895752 6.655730 46 H 4.585743 5.542428 4.546334 5.974972 3.686311 47 H 2.666959 8.938333 7.671329 8.973360 8.122349 48 H 2.667270 8.012601 6.738273 8.308493 5.951042 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052680 4.603191 2.386706 0.000000 40 H 4.987682 6.187949 5.968679 4.938585 0.000000 41 H 4.433089 6.198554 4.711746 2.494348 4.285583 42 H 6.208406 6.989254 4.556676 5.338014 4.228523 43 H 6.830612 5.666804 6.563653 8.233915 9.337642 44 H 7.101284 8.264536 3.740179 4.576383 6.584160 45 H 7.984581 6.762823 7.384524 9.194513 11.159288 46 H 5.409944 4.812880 4.422413 5.913413 9.450777 47 H 9.684496 8.516917 8.763547 10.624107 13.250558 48 H 7.715722 7.083266 6.482846 7.969820 11.868023 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392204 7.464418 0.000000 44 H 5.476660 4.155445 9.289789 0.000000 45 H 11.552525 9.163731 2.249101 10.215643 0.000000 46 H 8.370933 8.092367 4.774344 7.763830 4.281442 47 H 13.082162 11.136302 4.693245 11.498824 2.449258 48 H 10.394226 10.294659 6.323537 9.403850 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898392 0.0621372 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9267254585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8869045492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2765 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000651 -0.000003333 -0.000002158 2 9 0.000000269 -0.000003530 -0.000001068 3 9 0.000000095 -0.000000204 -0.000000703 4 8 -0.000000266 0.000001499 0.000000538 5 7 -0.000000473 -0.000001953 0.000002689 6 7 0.000000716 0.000000301 -0.000001485 7 7 -0.000001148 -0.000000363 0.000004300 8 7 -0.000001201 -0.000002034 0.000004914 9 7 -0.000000354 0.000005175 0.000000538 10 6 -0.000000020 -0.000000404 0.000000023 11 6 0.000000349 -0.000000480 -0.000001822 12 6 -0.000000271 -0.000001599 0.000001495 13 6 -0.000000085 -0.000000300 -0.000000325 14 6 0.000000718 0.000000886 -0.000003263 15 6 0.000000356 -0.000001144 -0.000001574 16 6 0.000000211 -0.000001933 -0.000000453 17 6 0.000000043 0.000001369 0.000000263 18 6 0.000000245 -0.000000676 -0.000001020 19 6 0.000000478 -0.000001886 -0.000000720 20 6 -0.000000131 0.000001394 -0.000000106 21 6 -0.000000260 -0.000003367 0.000003740 22 6 0.000000603 -0.000002492 -0.000001770 23 6 0.000000225 -0.000000195 -0.000000581 24 6 0.000000105 0.000000581 -0.000000883 25 6 -0.000001252 -0.000000602 0.000005281 26 6 0.000000326 -0.000000012 -0.000000954 27 6 0.000000016 0.000002540 -0.000000701 28 6 0.000000072 0.000001120 -0.000000511 29 6 -0.000000139 0.000003635 -0.000000026 30 6 -0.000000113 0.000002990 -0.000000239 31 6 -0.000000398 0.000004266 0.000000362 32 1 0.000000751 -0.000001931 -0.000002494 33 1 -0.000000330 -0.000001667 0.000001756 34 1 -0.000000048 -0.000003411 0.000000654 35 1 0.000000545 0.000002284 -0.000002707 36 1 0.000000722 0.000001345 -0.000003292 37 1 0.000001047 0.000000732 -0.000004560 38 1 -0.000000541 0.000001436 0.000001915 39 1 -0.000000212 0.000002613 0.000000393 40 1 0.000000431 -0.000003189 -0.000001152 41 1 -0.000000203 0.000002705 0.000000098 42 1 -0.000000627 -0.000004411 0.000003211 43 1 0.000000503 -0.000003387 -0.000001778 44 1 -0.000001508 0.000000362 0.000006325 45 1 0.000000385 -0.000001466 -0.000001299 46 1 -0.000000044 0.000002999 -0.000000448 47 1 0.000000092 0.000000612 -0.000000610 48 1 -0.000000329 0.000005127 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000001893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000073 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= 6.82D-12 DEPred=-1.69D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00151 0.00235 0.00318 0.00342 0.00632 Eigenvalues --- 0.00789 0.00982 0.01405 0.01511 0.01595 Eigenvalues --- 0.01714 0.01882 0.01963 0.02119 0.02126 Eigenvalues --- 0.02180 0.02186 0.02198 0.02228 0.02237 Eigenvalues --- 0.02240 0.02250 0.02258 0.02285 0.02299 Eigenvalues --- 0.02306 0.02317 0.02322 0.02334 0.02483 Eigenvalues --- 0.02532 0.02564 0.03218 0.03494 0.04076 Eigenvalues --- 0.04950 0.05217 0.05358 0.05527 0.05672 Eigenvalues --- 0.05754 0.05876 0.06005 0.06340 0.06581 Eigenvalues --- 0.07744 0.08159 0.08657 0.09305 0.12411 Eigenvalues --- 0.14955 0.15379 0.15582 0.15897 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16017 Eigenvalues --- 0.16034 0.16061 0.16117 0.16804 0.17202 Eigenvalues --- 0.18058 0.19836 0.20773 0.22023 0.22124 Eigenvalues --- 0.22636 0.23114 0.23265 0.23901 0.24102 Eigenvalues --- 0.24242 0.24615 0.24760 0.25018 0.25069 Eigenvalues --- 0.25127 0.25910 0.26565 0.27377 0.27993 Eigenvalues --- 0.29014 0.29482 0.29995 0.30741 0.31909 Eigenvalues --- 0.33263 0.33803 0.34050 0.34798 0.34979 Eigenvalues --- 0.35048 0.35088 0.35376 0.35456 0.35815 Eigenvalues --- 0.35934 0.35945 0.35982 0.36061 0.36101 Eigenvalues --- 0.36175 0.36409 0.36525 0.36581 0.36755 Eigenvalues --- 0.37236 0.41596 0.42402 0.43023 0.43381 Eigenvalues --- 0.43665 0.44857 0.46185 0.46372 0.47102 Eigenvalues --- 0.47254 0.47502 0.48170 0.48403 0.48615 Eigenvalues --- 0.48676 0.50032 0.50526 0.50837 0.52810 Eigenvalues --- 0.53611 0.53797 0.56339 0.57481 0.61744 Eigenvalues --- 0.64851 0.65559 1.28388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.09456892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36629 0.63371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 -0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 -0.00000 -0.00000 -0.00000 1.95399 A7 1.79011 0.00000 0.00000 -0.00000 0.00000 1.79012 A8 1.79141 -0.00000 -0.00000 0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 -0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93009 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 -0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89522 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 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0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 -0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 0.00000 1.92428 A58 2.10783 0.00000 -0.00000 0.00000 -0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 0.00000 2.25107 A60 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 -0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 0.00000 -0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 0.00000 2.08363 A65 2.07491 -0.00000 -0.00000 0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 -0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 -0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 0.00000 2.10849 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 -0.00000 0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 -0.00000 0.00000 2.07303 A74 2.10158 0.00000 -0.00000 0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 0.00000 2.09063 A76 2.10029 -0.00000 -0.00000 0.00000 -0.00000 2.10029 A77 2.09225 0.00000 -0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 -0.00000 0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 -0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D4 3.13707 -0.00000 0.00000 -0.00000 0.00000 3.13708 D5 -2.88474 0.00000 -0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 -0.00000 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-0.00000 -2.94925 D43 1.25173 -0.00000 -0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 -0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 0.00000 -0.00000 0.00000 -0.00000 -0.83375 D46 -2.91595 0.00000 -0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.03833 0.00000 -0.00000 0.00000 -0.00000 -3.03833 D49 0.10363 -0.00000 -0.00000 0.00000 -0.00000 0.10363 D50 1.18572 -0.00000 -0.00000 0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 -0.00000 0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 -0.00000 0.00000 -0.00000 -0.93555 D53 2.20642 0.00000 -0.00000 0.00000 -0.00000 2.20642 D54 1.12704 -0.00000 -0.00000 0.00000 -0.00000 1.12704 D55 -0.97208 -0.00000 -0.00000 0.00000 -0.00000 -0.97208 D56 -3.06676 -0.00000 -0.00000 0.00000 0.00000 -3.06676 D57 -1.04040 0.00000 -0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D59 1.04899 0.00000 -0.00000 0.00000 -0.00000 1.04899 D60 -3.11231 0.00000 -0.00000 0.00000 -0.00000 -3.11231 D61 1.07176 0.00000 -0.00000 0.00000 -0.00000 1.07176 D62 -1.02292 0.00000 -0.00000 0.00000 0.00000 -1.02292 D63 1.84718 -0.00000 -0.00001 0.00000 -0.00001 1.84717 D64 -1.28745 -0.00000 -0.00001 0.00000 -0.00001 -1.28746 D65 -2.27400 -0.00000 -0.00001 0.00000 -0.00001 -2.27401 D66 0.87456 -0.00000 -0.00001 0.00000 -0.00001 0.87455 D67 -0.18416 -0.00000 -0.00001 0.00000 -0.00001 -0.18417 D68 2.96440 -0.00000 -0.00001 0.00000 -0.00001 2.96439 D69 0.00592 -0.00000 -0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D72 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D73 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14104 D74 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D75 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00090 D76 -3.13407 -0.00000 -0.00000 -0.00000 -0.00000 -3.13407 D77 3.13600 -0.00000 -0.00000 0.00000 0.00000 3.13600 D78 -0.00262 -0.00000 -0.00000 0.00000 0.00000 -0.00262 D79 0.00261 -0.00000 -0.00000 0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 -0.00000 0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D84 -0.00590 0.00000 -0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 0.00000 -0.00000 0.00000 0.00000 0.00373 D86 -3.13840 0.00000 -0.00000 0.00000 -0.00000 -3.13840 D87 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D88 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -3.05878 -0.00000 -0.00004 -0.00000 -0.00004 -3.05883 D90 0.08261 -0.00000 -0.00004 -0.00000 -0.00004 0.08257 D91 0.08585 -0.00000 -0.00005 -0.00000 -0.00005 0.08580 D92 -3.05594 -0.00000 -0.00005 -0.00000 -0.00005 -3.05599 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 -0.00001 -0.00000 -0.00001 0.00889 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 -0.00001 -0.00000 -0.00001 -3.13251 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D111 3.13343 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D113 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 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 0.000032 0.000004 NO Predicted change in Energy=-3.179665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570522 2.601828 2 9 0 -3.556455 -0.945735 1.733665 3 9 0 -6.924677 -0.955652 -1.506377 4 8 0 -0.782364 0.315527 -1.214391 5 7 0 -2.183176 1.986171 0.810080 6 7 0 1.563172 -1.044160 0.236821 7 7 0 -1.974608 2.727562 -0.298810 8 7 0 -3.796956 3.457345 0.804316 9 7 0 8.658686 0.774914 -1.744826 10 6 0 -1.502783 -0.184670 -0.115632 11 6 0 -0.864159 -1.546709 0.272608 12 6 0 -1.375809 0.813212 1.054982 13 6 0 -2.968339 -0.395543 -0.486548 14 6 0 -0.773678 -2.474265 -0.935781 15 6 0 0.491471 -1.365352 0.888598 16 6 0 -3.929329 -0.768446 0.445793 17 6 0 -3.407584 -0.220054 -1.795906 18 6 0 2.655853 -0.935380 1.065371 19 6 0 -5.260858 -0.963142 0.138702 20 6 0 -4.734911 -0.405274 -2.157409 21 6 0 -3.278548 2.424607 1.443611 22 6 0 2.396177 -1.184076 2.385805 23 6 0 -5.638404 -0.773934 -1.178598 24 6 0 3.952380 -0.572937 0.483681 25 6 0 -2.967393 3.596910 -0.254061 26 6 0 5.120591 -0.540814 1.252533 27 6 0 4.028768 -0.250218 -0.875016 28 6 0 6.331272 -0.193815 0.685540 29 6 0 5.234889 0.097459 -1.453340 30 6 0 6.394907 0.127984 -0.674324 31 6 0 7.643793 0.485075 -1.264962 32 1 0 -1.519390 -1.987156 1.024922 33 1 0 -0.332460 1.112524 1.137367 34 1 0 -1.699280 0.378660 1.995713 35 1 0 -0.097713 -2.051152 -1.674371 36 1 0 -1.754216 -2.608792 -1.389360 37 1 0 -0.395100 -3.448635 -0.632378 38 1 0 -1.020615 1.253143 -1.304486 39 1 0 -2.679142 0.062794 -2.540890 40 1 0 -5.972221 -1.247799 0.898239 41 1 0 -5.068745 -0.268264 -3.174901 42 1 0 -3.646959 1.972265 2.349076 43 1 0 3.070683 -1.162185 3.224201 44 1 0 -3.088493 4.355626 -1.008814 45 1 0 5.089035 -0.794189 2.302655 46 1 0 3.126082 -0.275572 -1.466774 47 1 0 7.228954 -0.172741 1.286088 48 1 0 5.285580 0.346218 -2.503461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942352 3.366746 6.041699 2.975199 0.000000 6 N 2.557715 5.334868 8.665458 3.075111 4.852490 7 N 5.854593 4.486236 6.287088 2.842120 1.350111 8 N 7.009120 4.506512 5.881878 4.799371 2.183729 9 N 9.329629 12.816793 15.680973 9.467091 11.204493 10 C 3.788366 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953956 4.148035 6.361333 2.803683 4.993016 15 C 1.743805 4.156431 7.804038 2.978351 4.288661 16 C 5.208523 1.352435 3.580241 3.719489 3.281718 17 C 6.196508 3.606473 3.604841 2.741675 3.627363 18 C 2.533882 6.248159 9.919721 4.310850 5.658343 19 C 6.518453 2.334353 2.339793 4.850027 4.315243 20 C 7.350032 4.101380 2.349859 4.126920 4.586540 21 C 5.786254 3.394196 5.781249 4.212378 1.339189 22 C 1.710787 5.992989 10.103444 5.031237 5.788251 23 C 7.460363 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621289 11.064230 5.107898 6.655871 25 C 6.973552 4.993363 6.160700 4.057592 2.083716 26 C 4.694502 8.699803 12.364149 6.454760 7.741217 27 C 4.962211 8.051371 10.994282 4.856155 6.813901 28 C 6.065378 9.971514 13.457529 7.380582 8.789976 29 C 6.276753 9.409197 12.205201 6.025943 7.982356 30 C 6.749415 10.294702 13.389470 7.200005 8.901676 31 C 8.172471 11.682660 14.641527 8.428015 10.155217 32 H 2.789560 2.395101 6.057112 3.295463 4.034117 33 H 3.240592 3.871195 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979916 6.916342 2.506293 5.178961 36 H 4.821515 3.970782 5.429570 3.086544 5.112263 37 H 3.909499 4.675129 7.043736 3.828528 5.900425 38 H 5.132744 4.527241 6.306940 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328355 3.895428 40 H 6.936103 2.573928 2.602825 5.817371 4.982288 41 H 8.297628 5.180735 2.588621 4.749471 5.411937 42 H 5.647373 2.983562 5.846422 4.863022 2.123997 43 H 2.443171 6.796139 11.060210 6.060587 6.583553 44 H 7.927258 5.987036 6.570658 4.656489 3.121264 45 H 4.424298 8.665518 12.604129 6.933571 7.927373 46 H 4.889409 7.439639 10.073819 3.960940 6.203851 47 H 6.763424 10.822333 14.447702 8.406666 9.668283 48 H 7.096959 9.889589 12.319880 6.203434 8.333746 6 7 8 9 10 6 N 0.000000 7 N 5.198912 0.000000 8 N 7.022576 2.251759 0.000000 9 N 7.588298 10.907371 12.993712 0.000000 10 C 3.203596 2.955887 4.401569 10.335885 0.000000 11 C 2.479067 4.452978 5.824480 10.007224 1.553615 12 C 3.571671 2.419928 3.593915 10.417844 1.543447 13 C 4.634497 3.282763 4.147009 11.753337 1.526402 14 C 2.980112 5.376521 6.881290 10.009056 2.538993 15 C 1.294806 4.923762 6.454155 8.844154 2.525774 16 C 5.503386 4.073996 4.243038 12.870077 2.558148 17 C 5.433189 3.603214 4.520622 12.107329 2.540244 18 C 1.375602 6.059646 7.810437 6.845167 4.387777 19 C 6.825217 4.961064 4.703909 14.153523 3.846275 20 C 6.768040 4.570374 4.956955 13.451822 3.829383 21 C 6.077083 2.197288 1.320604 12.465358 3.520356 22 C 2.309027 6.450724 7.899291 7.753629 4.738975 23 C 7.344327 5.143725 5.022609 14.391884 4.310510 24 C 2.447714 6.828966 8.740606 5.378871 5.501703 25 C 6.504346 1.320374 1.351967 12.056191 4.057658 26 C 3.733666 7.964346 9.783089 4.820105 6.772577 27 C 2.818810 6.726048 8.820892 4.821161 5.583818 28 C 4.864073 8.859517 10.766897 3.501709 7.874921 29 C 4.200172 7.760621 9.897478 3.502326 6.874976 30 C 5.054678 8.771979 10.823359 2.586346 7.923598 31 C 6.447315 9.923500 12.000294 1.159432 9.242801 32 H 3.318514 4.918136 5.905808 10.903841 2.133095 33 H 3.009268 2.714333 4.196646 9.447842 2.149971 34 H 3.970102 3.295146 3.911263 11.019805 2.194021 35 H 2.724927 5.315169 7.083208 9.201420 2.808496 36 H 4.012182 5.451105 6.766315 10.954650 2.749904 37 H 3.220534 6.383692 7.831301 10.052211 3.485320 38 H 3.785391 2.023710 4.124757 9.701106 1.926957 39 H 5.190207 3.553066 4.895190 11.388027 2.706831 40 H 7.567106 5.763448 5.184494 15.004685 4.704684 41 H 7.498279 5.178857 5.597480 13.841087 4.699171 42 H 6.380118 3.221573 2.148080 13.023923 3.914670 43 H 3.348277 7.279884 8.623246 7.724594 5.746878 44 H 7.235142 2.096529 2.143890 12.302822 4.891475 45 H 4.094125 8.310560 9.964005 5.620195 7.047814 46 H 2.436319 6.033241 8.186634 5.638310 4.822887 47 H 5.827643 9.779020 11.618103 3.482617 8.843540 48 H 4.826864 7.952460 10.154455 3.483841 7.215639 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844047 4.482839 17 C 3.536633 3.650111 1.392175 3.571938 4.870410 18 C 3.659601 4.394540 5.859302 4.258458 2.213747 19 C 4.437279 4.369051 2.443102 4.855182 5.814930 20 C 4.710688 4.804970 2.431594 4.632976 6.124947 21 C 4.792898 2.523497 3.431470 5.994567 5.374464 22 C 3.902165 4.470808 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159036 6.496033 24 C 4.918520 5.535106 6.990649 5.288246 3.573482 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147301 6.638948 8.275041 6.577945 4.716044 27 C 5.190248 5.836543 7.009390 5.292785 4.106864 28 C 7.333148 7.781368 9.375354 7.636062 5.959615 29 C 6.548326 7.106710 8.274702 6.556258 5.488580 30 C 7.509682 7.990249 9.379751 7.630772 6.286759 31 C 8.881302 9.318962 10.677021 8.928599 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715430 1.085561 2.893358 4.193993 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714893 3.897704 2.124624 3.555817 4.884032 40 H 5.154906 5.039775 3.415740 5.647362 6.464767 41 H 5.585543 5.718329 3.413964 5.322378 6.973638 42 H 4.943568 2.859406 3.756035 6.230382 5.513554 43 H 4.933837 5.327194 7.129319 5.814303 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334658 6.777509 8.535798 6.905181 4.843901 46 H 4.534673 5.273683 6.173913 4.508251 3.698185 47 H 8.271240 8.664148 10.352617 8.618343 6.853758 48 H 7.007783 7.566684 8.529087 6.864936 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408041 4.183939 6.830058 4.136325 4.805889 22 C 6.629361 7.218011 1.368512 7.983012 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712983 1.466531 9.227949 9.081437 25 C 4.524539 4.140080 7.341897 5.119406 4.771198 26 C 9.088658 9.062320 2.503127 10.449568 10.429622 27 C 8.083589 7.493216 2.473752 9.371929 8.858367 28 C 10.279475 10.050053 3.768673 11.630494 11.427488 29 C 9.398904 8.655086 3.749946 10.668655 10.007266 30 C 10.423440 9.872584 4.258851 11.734924 11.240853 31 C 11.765847 11.086570 5.685745 13.061303 12.442729 32 H 2.761965 3.826878 4.305871 3.979017 4.792615 33 H 4.117499 4.453790 3.623411 5.440114 5.704458 34 H 2.948088 4.201563 4.643212 4.234828 5.203656 35 H 4.563082 3.784566 4.041443 5.579344 4.944275 36 H 3.389067 2.933423 5.317398 4.164093 3.785490 37 H 4.564716 4.566464 4.301990 5.517956 5.515589 38 H 3.951065 2.847705 4.891040 4.997437 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348689 4.695150 7.058876 4.013357 5.210061 43 H 7.541535 8.249668 2.209994 8.886760 9.511149 44 H 5.392494 4.653834 8.080501 5.858775 5.166829 45 H 9.207578 9.450945 2.733346 10.575042 10.795987 46 H 7.326640 6.542185 2.658613 8.566859 7.892339 47 H 11.205724 11.074153 4.641507 12.567285 12.451740 48 H 9.739360 8.740274 4.614599 10.950927 10.054588 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761887 8.799300 0.000000 24 C 7.886257 2.532457 9.735847 0.000000 25 C 2.086434 7.654711 5.205127 8.112653 0.000000 26 C 8.909308 3.020020 11.032712 1.398886 9.209021 27 C 8.119581 3.764359 9.686107 1.398585 8.008261 28 C 9.988966 4.399601 12.127848 2.417355 10.085515 29 C 9.289056 4.943648 10.911614 2.417915 8.997881 30 C 10.165425 5.203435 12.077597 2.792526 9.993134 31 C 11.419093 6.606939 13.342014 4.219440 11.104175 32 H 4.767975 4.222393 4.826353 5.677431 5.908833 33 H 3.239565 3.778681 6.088963 4.650585 3.879577 34 H 2.642877 4.400805 5.188586 5.927313 4.126346 35 H 6.314424 4.843175 5.707569 4.821365 6.492531 36 H 5.973643 5.788562 4.300935 6.341785 6.424285 37 H 6.864326 4.693494 5.911397 5.330649 7.509961 38 H 3.744680 5.588627 5.044687 5.591313 3.222822 39 H 4.670513 7.182330 3.363508 7.316370 4.219318 40 H 4.586924 8.499823 2.156208 9.956154 5.816184 41 H 5.637998 9.353354 2.136689 9.739546 5.280773 42 H 1.077129 6.817868 4.894073 8.228469 3.142867 43 H 7.506551 1.076265 9.766452 2.938547 8.438344 44 H 3.127194 8.502549 5.730903 8.723082 1.077017 45 H 9.006389 2.722206 11.278186 2.156294 9.524945 46 H 7.535290 4.024985 8.783372 2.139035 7.321012 47 H 10.824908 5.058449 13.115069 3.397051 10.979427 48 H 9.656261 5.881783 11.060897 3.397835 9.150866 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366442 33 H 5.699347 4.992701 6.805585 6.223946 7.036264 34 H 6.921589 6.437943 8.156840 7.749693 8.526887 35 H 6.170785 4.572765 7.095825 5.753437 6.921188 36 H 7.649779 6.266605 8.689790 7.495031 8.626090 37 H 6.513921 5.464372 7.587809 6.704144 7.674514 38 H 6.889923 5.285907 7.752685 6.363104 7.526822 39 H 8.694265 6.918755 9.574093 7.988483 9.264270 40 H 11.120963 10.205850 12.350387 11.529916 12.542392 41 H 11.113012 9.383739 12.036152 10.452866 11.739899 42 H 9.186289 8.616901 10.345257 9.841773 10.648070 43 H 2.911306 4.307342 4.244289 5.305647 5.283324 44 H 9.822316 8.478627 10.597180 9.359930 10.388442 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353771 3.321064 0.000000 34 H 9.896279 2.563569 1.772995 0.000000 35 H 8.156653 3.051466 4.239084 4.683858 0.000000 36 H 9.894952 2.504063 4.717408 4.515153 1.770931 37 H 8.972070 2.479231 4.892862 4.822440 1.768374 38 H 8.698475 4.021748 2.540862 3.480894 3.450642 39 H 10.410058 4.273445 4.487586 4.651953 3.447231 40 H 13.895256 4.515573 6.118432 4.701898 6.463246 41 H 12.877268 5.761165 6.552453 6.205406 5.490123 42 H 11.947975 4.685824 3.632258 2.541239 6.706204 43 H 6.616600 5.156178 4.594623 5.161001 5.901272 44 H 11.411781 6.843175 4.766500 5.174297 7.101728 45 H 4.570690 6.835718 5.863962 6.895723 6.655753 46 H 4.585742 5.542425 4.546413 5.975027 3.686276 47 H 2.666959 8.938335 7.671311 8.973348 8.122364 48 H 2.667270 8.012599 6.738340 8.308543 5.951018 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790586 0.000000 39 H 3.052684 4.603194 2.386700 0.000000 40 H 4.987682 6.187951 5.968677 4.938585 0.000000 41 H 4.433095 6.198560 4.711740 2.494348 4.285583 42 H 6.208418 6.989263 4.556681 5.338026 4.228544 43 H 6.830613 5.666807 6.563653 8.233914 9.337641 44 H 7.101283 8.264536 3.740179 4.576377 6.584155 45 H 7.984600 6.762857 7.384501 9.194505 11.159279 46 H 5.409918 4.812823 4.422488 5.913445 9.450800 47 H 9.684510 8.516936 8.763539 10.624105 13.250555 48 H 7.715701 7.083219 6.482912 7.969851 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128277 0.000000 43 H 10.392204 7.464404 0.000000 44 H 5.476649 4.155445 9.289785 0.000000 45 H 11.552520 9.163679 2.249092 10.215595 0.000000 46 H 8.370958 8.092439 4.774349 7.763933 4.281442 47 H 13.082162 11.136269 4.693240 11.498800 2.449258 48 H 10.394252 10.294727 6.323541 9.403958 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259343009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861134052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003315 -0.000002051 2 9 0.000000392 -0.000003545 -0.000000909 3 9 0.000000159 -0.000000199 -0.000000688 4 8 -0.000000239 0.000001436 0.000000643 5 7 -0.000000525 -0.000001815 0.000002921 6 7 0.000000341 0.000000177 -0.000001388 7 7 -0.000001019 -0.000000291 0.000004110 8 7 -0.000001189 -0.000002268 0.000005069 9 7 -0.000000410 0.000005209 0.000000593 10 6 -0.000000009 -0.000000329 -0.000000020 11 6 0.000000475 -0.000000646 -0.000001897 12 6 -0.000000241 -0.000001843 0.000001342 13 6 0.000000027 -0.000000312 -0.000000219 14 6 0.000000699 0.000001017 -0.000003189 15 6 0.000000457 -0.000001078 -0.000001796 16 6 0.000000300 -0.000001877 -0.000000679 17 6 -0.000000071 0.000001342 0.000000124 18 6 0.000000383 -0.000000581 -0.000001307 19 6 0.000000297 -0.000001912 -0.000000785 20 6 -0.000000020 0.000001418 -0.000000087 21 6 -0.000000646 -0.000003120 0.000003697 22 6 0.000000528 -0.000002501 -0.000001692 23 6 0.000000123 -0.000000223 -0.000000540 24 6 0.000000182 0.000000619 -0.000000929 25 6 -0.000001149 -0.000000622 0.000005281 26 6 0.000000211 -0.000000054 -0.000000998 27 6 -0.000000027 0.000002503 -0.000000451 28 6 0.000000069 0.000001100 -0.000000523 29 6 -0.000000235 0.000003688 -0.000000122 30 6 -0.000000140 0.000002983 -0.000000089 31 6 -0.000000193 0.000004247 0.000000213 32 1 0.000000698 -0.000001899 -0.000002490 33 1 -0.000000332 -0.000001676 0.000001686 34 1 -0.000000012 -0.000003299 0.000000780 35 1 0.000000528 0.000002264 -0.000002678 36 1 0.000000721 0.000001328 -0.000003315 37 1 0.000001049 0.000000729 -0.000004563 38 1 -0.000000518 0.000001433 0.000001925 39 1 -0.000000244 0.000002600 0.000000419 40 1 0.000000429 -0.000003182 -0.000001147 41 1 -0.000000175 0.000002695 0.000000124 42 1 -0.000000535 -0.000004426 0.000003145 43 1 0.000000566 -0.000003423 -0.000001679 44 1 -0.000001530 0.000000374 0.000006330 45 1 0.000000391 -0.000001502 -0.000001308 46 1 -0.000000038 0.000003027 -0.000000463 47 1 0.000000116 0.000000590 -0.000000617 48 1 -0.000000313 0.000005155 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006330 RMS 0.000001891 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 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 19 101 DE= 3.64D-12 DEPred=-3.18D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 1 Eigenvalues --- 0.00116 0.00243 0.00319 0.00369 0.00638 Eigenvalues --- 0.00798 0.00986 0.01404 0.01512 0.01595 Eigenvalues --- 0.01722 0.01882 0.01964 0.02120 0.02126 Eigenvalues --- 0.02180 0.02187 0.02198 0.02228 0.02237 Eigenvalues --- 0.02241 0.02252 0.02258 0.02285 0.02300 Eigenvalues --- 0.02306 0.02317 0.02323 0.02334 0.02487 Eigenvalues --- 0.02532 0.02564 0.03242 0.03489 0.04089 Eigenvalues --- 0.04951 0.05226 0.05328 0.05535 0.05670 Eigenvalues --- 0.05755 0.05890 0.06005 0.06382 0.06536 Eigenvalues --- 0.07688 0.08129 0.08643 0.09249 0.12446 Eigenvalues --- 0.14827 0.15255 0.15582 0.15917 0.15988 Eigenvalues --- 0.16001 0.16002 0.16004 0.16013 0.16019 Eigenvalues --- 0.16034 0.16072 0.16118 0.16838 0.17196 Eigenvalues --- 0.18047 0.19794 0.20787 0.22029 0.22183 Eigenvalues --- 0.22502 0.23127 0.23289 0.23949 0.24068 Eigenvalues --- 0.24296 0.24620 0.24762 0.25007 0.25092 Eigenvalues --- 0.25097 0.25906 0.26465 0.27424 0.27918 Eigenvalues --- 0.28993 0.29544 0.30129 0.30747 0.32086 Eigenvalues --- 0.33324 0.33696 0.34079 0.34836 0.34977 Eigenvalues --- 0.35044 0.35070 0.35340 0.35454 0.35826 Eigenvalues --- 0.35934 0.35947 0.35990 0.36060 0.36104 Eigenvalues --- 0.36188 0.36415 0.36526 0.36582 0.36758 Eigenvalues --- 0.37490 0.41636 0.42427 0.43022 0.43361 Eigenvalues --- 0.43676 0.44846 0.46123 0.46578 0.47125 Eigenvalues --- 0.47296 0.47501 0.48167 0.48394 0.48602 Eigenvalues --- 0.48693 0.50217 0.50553 0.51280 0.52748 Eigenvalues --- 0.53623 0.53841 0.56398 0.57382 0.61899 Eigenvalues --- 0.64929 0.65538 1.28362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.14994873D-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: 0.94197 0.05803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 0.00000 -0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 -0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 -0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 -0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 -0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 -0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 -0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 -0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 -0.00000 0.00000 0.00000 1.89022 A25 1.95404 0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 -0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 -0.00000 0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 -0.00000 0.00000 2.11071 A29 2.03372 0.00000 -0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 -0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A32 1.92198 0.00000 -0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 -0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 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1.92634 A55 2.14117 0.00000 -0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 -0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 -0.00000 -0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 -0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 -0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 -0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 -0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 -0.00000 0.00000 0.00000 2.10849 A70 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A72 2.10858 0.00000 -0.00000 0.00000 0.00000 2.10858 A73 2.07303 0.00000 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0.00000 0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 0.00000 -0.00000 0.00000 -0.00000 3.13844 D120 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.165491D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570518 2.601830 2 9 0 -3.556456 -0.945737 1.733665 3 9 0 -6.924676 -0.955654 -1.506380 4 8 0 -0.782364 0.315529 -1.214388 5 7 0 -2.183178 1.986172 0.810081 6 7 0 1.563173 -1.044159 0.236822 7 7 0 -1.974608 2.727564 -0.298808 8 7 0 -3.796960 3.457344 0.804313 9 7 0 8.658686 0.774910 -1.744829 10 6 0 -1.502783 -0.184669 -0.115630 11 6 0 -0.864159 -1.546707 0.272610 12 6 0 -1.375811 0.813213 1.054985 13 6 0 -2.968339 -0.395543 -0.486547 14 6 0 -0.773677 -2.474264 -0.935779 15 6 0 0.491471 -1.365350 0.888600 16 6 0 -3.929329 -0.768447 0.445792 17 6 0 -3.407582 -0.220052 -1.795906 18 6 0 2.655854 -0.935379 1.065372 19 6 0 -5.260858 -0.963144 0.138700 20 6 0 -4.734910 -0.405273 -2.157410 21 6 0 -3.278552 2.424605 1.443610 22 6 0 2.396178 -1.184073 2.385806 23 6 0 -5.638403 -0.773935 -1.178600 24 6 0 3.952381 -0.572937 0.483680 25 6 0 -2.967394 3.596910 -0.254061 26 6 0 5.120593 -0.540817 1.252532 27 6 0 4.028768 -0.250216 -0.875016 28 6 0 6.331274 -0.193819 0.685537 29 6 0 5.234889 0.097460 -1.453341 30 6 0 6.394908 0.127981 -0.674326 31 6 0 7.643794 0.485072 -1.264965 32 1 0 -1.519389 -1.987155 1.024924 33 1 0 -0.332462 1.112526 1.137371 34 1 0 -1.699283 0.378661 1.995715 35 1 0 -0.097713 -2.051151 -1.674370 36 1 0 -1.754216 -2.608791 -1.389358 37 1 0 -0.395099 -3.448633 -0.632376 38 1 0 -1.020614 1.253145 -1.304483 39 1 0 -2.679140 0.062796 -2.540889 40 1 0 -5.972221 -1.247803 0.898236 41 1 0 -5.068743 -0.268263 -3.174902 42 1 0 -3.646966 1.972262 2.349073 43 1 0 3.070684 -1.162181 3.224202 44 1 0 -3.088493 4.355626 -1.008814 45 1 0 5.089037 -0.794194 2.302653 46 1 0 3.126081 -0.275568 -1.466773 47 1 0 7.228957 -0.172747 1.286085 48 1 0 5.285579 0.346220 -2.503461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431155 0.000000 3 F 8.721179 4.673638 0.000000 4 O 4.522109 4.239976 6.279265 0.000000 5 N 4.942352 3.366748 6.041700 2.975198 0.000000 6 N 2.557715 5.334869 8.665458 3.075110 4.852492 7 N 5.854591 4.486238 6.287089 2.842120 1.350111 8 N 7.009120 4.506513 5.881876 4.799369 2.183729 9 N 9.329629 12.816795 15.680972 9.467091 11.204497 10 C 3.788365 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121588 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953957 4.148034 6.361332 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978350 4.288661 16 C 5.208524 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248161 9.919721 4.310849 5.658345 19 C 6.518455 2.334353 2.339794 4.850027 4.315244 20 C 7.350033 4.101380 2.349859 4.126920 4.586540 21 C 5.786255 3.394197 5.781247 4.212376 1.339189 22 C 1.710787 5.992991 10.103445 5.031236 5.788252 23 C 7.460364 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621291 11.064230 5.107897 6.655874 25 C 6.973551 4.993365 6.160700 4.057591 2.083716 26 C 4.694502 8.699806 12.364149 6.454759 7.741222 27 C 4.962210 8.051372 10.994280 4.856154 6.813902 28 C 6.065378 9.971517 13.457529 7.380582 8.789981 29 C 6.276753 9.409198 12.205199 6.025942 7.982358 30 C 6.749415 10.294704 13.389469 7.200005 8.901680 31 C 8.172471 11.682662 14.641526 8.428015 10.155220 32 H 2.789561 2.395100 6.057113 3.295464 4.034117 33 H 3.240589 3.871195 7.397572 2.523566 2.072565 34 H 3.183502 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916340 2.506293 5.178961 36 H 4.821516 3.970779 5.429568 3.086545 5.112262 37 H 3.909500 4.675127 7.043735 3.828528 5.900425 38 H 5.132742 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328355 3.895427 40 H 6.936105 2.573928 2.602825 5.817371 4.982289 41 H 8.297628 5.180735 2.588621 4.749471 5.411936 42 H 5.647375 2.983562 5.846418 4.863021 2.123997 43 H 2.443171 6.796141 11.060212 6.060585 6.583554 44 H 7.927256 5.987039 6.570660 4.656488 3.121264 45 H 4.424298 8.665522 12.604130 6.933571 7.927378 46 H 4.889408 7.439639 10.073817 3.960938 6.203851 47 H 6.763424 10.822336 14.447703 8.406666 9.668288 48 H 7.096959 9.889589 12.319877 6.203433 8.333747 6 7 8 9 10 6 N 0.000000 7 N 5.198912 0.000000 8 N 7.022578 2.251759 0.000000 9 N 7.588298 10.907373 12.993717 0.000000 10 C 3.203597 2.955887 4.401567 10.335886 0.000000 11 C 2.479067 4.452978 5.824479 10.007224 1.553615 12 C 3.571673 2.419928 3.593915 10.417848 1.543447 13 C 4.634497 3.282764 4.147007 11.753337 1.526402 14 C 2.980111 5.376521 6.881288 10.009054 2.538993 15 C 1.294806 4.923762 6.454155 8.844154 2.525774 16 C 5.503387 4.073998 4.243038 12.870078 2.558148 17 C 5.433189 3.603215 4.520619 12.107328 2.540244 18 C 1.375602 6.059647 7.810440 6.845167 4.387778 19 C 6.825217 4.961066 4.703908 14.153523 3.846275 20 C 6.768040 4.570376 4.956951 13.451820 3.829383 21 C 6.077086 2.197288 1.320604 12.465364 3.520354 22 C 2.309027 6.450723 7.899293 7.753629 4.738975 23 C 7.344327 5.143726 5.022607 14.391883 4.310510 24 C 2.447714 6.828967 8.740609 5.378871 5.501703 25 C 6.504347 1.320374 1.351967 12.056193 4.057658 26 C 3.733665 7.964349 9.783095 4.820105 6.772578 27 C 2.818810 6.726048 8.820894 4.821162 5.583818 28 C 4.864073 8.859520 10.766903 3.501709 7.874922 29 C 4.200172 7.760621 9.897480 3.502326 6.874976 30 C 5.054678 8.771981 10.823363 2.586346 7.923599 31 C 6.447314 9.923502 12.000298 1.159432 9.242802 32 H 3.318514 4.918136 5.905808 10.903841 2.133096 33 H 3.009271 2.714333 4.196647 9.447846 2.149971 34 H 3.970106 3.295146 3.911263 11.019809 2.194021 35 H 2.724927 5.315169 7.083206 9.201418 2.808496 36 H 4.012181 5.451106 6.766313 10.954648 2.749904 37 H 3.220532 6.383692 7.831299 10.052208 3.485320 38 H 3.785390 2.023709 4.124756 9.701106 1.926958 39 H 5.190207 3.553066 4.895186 11.388025 2.706831 40 H 7.567106 5.763450 5.184495 15.004686 4.704684 41 H 7.498279 5.178858 5.597476 13.841085 4.699171 42 H 6.380121 3.221573 2.148081 13.023930 3.914669 43 H 3.348277 7.279883 8.623248 7.724595 5.746878 44 H 7.235142 2.096529 2.143890 12.302823 4.891475 45 H 4.094125 8.310563 9.964012 5.620195 7.047816 46 H 2.436319 6.033239 8.186633 5.638310 4.822886 47 H 5.827643 9.779023 11.618111 3.482617 8.843541 48 H 4.826864 7.952460 10.154456 3.483841 7.215639 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844046 4.482839 17 C 3.536633 3.650110 1.392175 3.571938 4.870410 18 C 3.659601 4.394543 5.859302 4.258457 2.213747 19 C 4.437279 4.369051 2.443102 4.855181 5.814930 20 C 4.710688 4.804969 2.431594 4.632976 6.124947 21 C 4.792897 2.523497 3.431468 5.994565 5.374465 22 C 3.902166 4.470810 6.135979 4.769225 2.429485 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535109 6.990649 5.288245 3.573482 25 C 5.581915 3.463482 3.999216 6.491247 6.155765 26 C 6.147301 6.638952 8.275042 6.577943 4.716044 27 C 5.190247 5.836545 7.009389 5.292784 4.106864 28 C 7.333148 7.781373 9.375354 7.636061 5.959615 29 C 6.548326 7.106712 8.274702 6.556257 5.488580 30 C 7.509682 7.990252 9.379751 7.630770 6.286759 31 C 8.881302 9.318966 10.677021 8.928597 7.695299 32 H 1.090549 2.804207 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753731 3.735308 39 H 3.714894 3.897704 2.124624 3.555818 4.884032 40 H 5.154906 5.039776 3.415740 5.647360 6.464768 41 H 5.585543 5.718328 3.413964 5.322377 6.973638 42 H 4.943568 2.859406 3.756033 6.230380 5.513556 43 H 4.933837 5.327195 7.129320 5.814303 3.485492 44 H 6.436400 4.443111 4.781297 7.211872 7.010413 45 H 6.334658 6.777514 8.535799 6.905179 4.843901 46 H 4.534673 5.273683 6.173912 4.508251 3.698185 47 H 8.271240 8.664153 10.352618 8.618341 6.853758 48 H 7.007783 7.566686 8.529086 6.864936 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742689 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408040 4.183936 6.830061 4.136323 4.805885 22 C 6.629362 7.218011 1.368512 7.983013 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884226 7.712982 1.466531 9.227949 9.081436 25 C 4.524540 4.140079 7.341898 5.119408 4.771197 26 C 9.088660 9.062319 2.503127 10.449570 10.429621 27 C 8.083589 7.493214 2.473752 9.371928 8.858365 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398904 8.655084 3.749946 10.668654 10.007264 30 C 10.423441 9.872582 4.258851 11.734924 11.240851 31 C 11.765848 11.086569 5.685745 13.061303 12.442728 32 H 2.761965 3.826879 4.305871 3.979018 4.792616 33 H 4.117499 4.453789 3.623414 5.440114 5.704458 34 H 2.948088 4.201563 4.643216 4.234827 5.203655 35 H 4.563080 3.784565 4.041443 5.579341 4.944273 36 H 3.389065 2.933424 5.317398 4.164091 3.785490 37 H 4.564715 4.566464 4.301989 5.517955 5.515589 38 H 3.951066 2.847705 4.891039 4.997437 4.156179 39 H 3.342783 1.079644 6.516412 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348686 4.695146 7.058881 4.013354 5.210057 43 H 7.541537 8.249668 2.209994 8.886762 9.511149 44 H 5.392496 4.653834 8.080501 5.858777 5.166829 45 H 9.207580 9.450945 2.733346 10.575044 10.795988 46 H 7.326639 6.542183 2.658613 8.566857 7.892336 47 H 11.205726 11.074153 4.641507 12.567286 12.451740 48 H 9.739359 8.740272 4.614599 10.950926 10.054585 21 22 23 24 25 21 C 0.000000 22 C 6.790645 0.000000 23 C 4.761884 8.799301 0.000000 24 C 7.886261 2.532457 9.735847 0.000000 25 C 2.086434 7.654711 5.205128 8.112655 0.000000 26 C 8.909314 3.020020 11.032712 1.398886 9.209025 27 C 8.119583 3.764359 9.686106 1.398585 8.008261 28 C 9.988973 4.399601 12.127848 2.417355 10.085518 29 C 9.289059 4.943648 10.911613 2.417915 8.997881 30 C 10.165430 5.203435 12.077596 2.792526 9.993137 31 C 11.419099 6.606939 13.342013 4.219440 11.104178 32 H 4.767975 4.222394 4.826354 5.677431 5.908833 33 H 3.239565 3.778681 6.088963 4.650589 3.879577 34 H 2.642878 4.400808 5.188586 5.927317 4.126346 35 H 6.314422 4.843175 5.707567 4.821364 6.492529 36 H 5.973641 5.788562 4.300933 6.341784 6.424284 37 H 6.864325 4.693493 5.911397 5.330646 7.509960 38 H 3.744679 5.588625 5.044688 5.591313 3.222820 39 H 4.670510 7.182329 3.363508 7.316369 4.219316 40 H 4.586923 8.499825 2.156208 9.956155 5.816186 41 H 5.637994 9.353354 2.136689 9.739545 5.280771 42 H 1.077129 6.817873 4.894068 8.228475 3.142867 43 H 7.506554 1.076265 9.766453 2.938547 8.438344 44 H 3.127194 8.502548 5.730905 8.723083 1.077017 45 H 9.006396 2.722207 11.278187 2.156294 9.524949 46 H 7.535290 4.024985 8.783370 2.139035 7.321010 47 H 10.824916 5.058450 13.115069 3.397051 10.979432 48 H 9.656262 5.881783 11.060895 3.397835 9.150866 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366442 33 H 5.699352 4.992704 6.805590 6.223949 7.036269 34 H 6.921594 6.437946 8.156846 7.749697 8.526892 35 H 6.170784 4.572764 7.095823 5.753436 6.921187 36 H 7.649777 6.266604 8.689788 7.495030 8.626089 37 H 6.513918 5.464370 7.587806 6.704142 7.674511 38 H 6.889923 5.285905 7.752686 6.363103 7.526822 39 H 8.694264 6.918753 9.574092 7.988480 9.264268 40 H 11.120965 10.205850 12.350389 11.529916 12.542392 41 H 11.113011 9.383736 12.036150 10.452863 11.739897 42 H 9.186297 8.616905 10.345266 9.841777 10.648077 43 H 2.911306 4.307342 4.244289 5.305647 5.283324 44 H 9.822318 8.478625 10.597182 9.359929 10.388443 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353776 3.321063 0.000000 34 H 9.896284 2.563568 1.772995 0.000000 35 H 8.156651 3.051466 4.239085 4.683859 0.000000 36 H 9.894951 2.504063 4.717408 4.515153 1.770931 37 H 8.972068 2.479232 4.892862 4.822441 1.768374 38 H 8.698475 4.021748 2.540861 3.480893 3.450642 39 H 10.410056 4.273446 4.487586 4.651952 3.447230 40 H 13.895256 4.515573 6.118432 4.701898 6.463243 41 H 12.877265 5.761167 6.552453 6.205405 5.490121 42 H 11.947982 4.685823 3.632259 2.541239 6.706202 43 H 6.616600 5.156179 4.594623 5.161004 5.901272 44 H 11.411783 6.843175 4.766499 5.174297 7.101727 45 H 4.570690 6.835718 5.863967 6.895730 6.655751 46 H 4.585742 5.542425 4.546415 5.975029 3.686276 47 H 2.666959 8.938335 7.671316 8.973354 8.122362 48 H 2.667270 8.012598 6.738343 8.308546 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052686 4.603195 2.386700 0.000000 40 H 4.987679 6.187949 5.968678 4.938585 0.000000 41 H 4.433095 6.198560 4.711741 2.494348 4.285583 42 H 6.208415 6.989262 4.556679 5.338022 4.228541 43 H 6.830613 5.666807 6.563650 8.233913 9.337643 44 H 7.101283 8.264535 3.740178 4.576376 6.584158 45 H 7.984599 6.762853 7.384501 9.194504 11.159282 46 H 5.409918 4.812823 4.422485 5.913443 9.450799 47 H 9.684508 8.516933 8.763539 10.624104 13.250557 48 H 7.715700 7.083217 6.482911 7.969848 11.868046 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392204 7.464409 0.000000 44 H 5.476649 4.155445 9.289784 0.000000 45 H 11.552520 9.163688 2.249092 10.215599 0.000000 46 H 8.370955 8.092440 4.774349 7.763930 4.281442 47 H 13.082161 11.136278 4.693241 11.498804 2.449258 48 H 10.394248 10.294730 6.323540 9.403956 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259026739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860817768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3109 587. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000572 -0.000003365 -0.000002092 2 9 0.000000403 -0.000003539 -0.000000874 3 9 0.000000164 -0.000000194 -0.000000675 4 8 -0.000000249 0.000001410 0.000000650 5 7 -0.000000609 -0.000001789 0.000002957 6 7 0.000000127 0.000000130 -0.000001273 7 7 -0.000000973 -0.000000233 0.000004020 8 7 -0.000001084 -0.000002280 0.000005153 9 7 -0.000000367 0.000005219 0.000000575 10 6 0.000000050 -0.000000374 -0.000000019 11 6 0.000000550 -0.000000622 -0.000001831 12 6 -0.000000202 -0.000001930 0.000001354 13 6 0.000000040 -0.000000289 -0.000000261 14 6 0.000000717 0.000001048 -0.000003191 15 6 0.000000577 -0.000001020 -0.000001909 16 6 0.000000330 -0.000001872 -0.000000680 17 6 -0.000000077 0.000001336 0.000000125 18 6 0.000000365 -0.000000571 -0.000001535 19 6 0.000000252 -0.000001920 -0.000000772 20 6 0.000000004 0.000001420 -0.000000087 21 6 -0.000000733 -0.000003079 0.000003748 22 6 0.000000543 -0.000002493 -0.000001574 23 6 0.000000102 -0.000000220 -0.000000590 24 6 0.000000238 0.000000634 -0.000000936 25 6 -0.000001210 -0.000000673 0.000005252 26 6 0.000000244 -0.000000031 -0.000001000 27 6 -0.000000021 0.000002487 -0.000000469 28 6 0.000000067 0.000001143 -0.000000610 29 6 -0.000000151 0.000003680 -0.000000082 30 6 -0.000000063 0.000003014 -0.000000122 31 6 -0.000000414 0.000004180 0.000000315 32 1 0.000000697 -0.000001898 -0.000002499 33 1 -0.000000341 -0.000001668 0.000001687 34 1 -0.000000010 -0.000003276 0.000000763 35 1 0.000000503 0.000002243 -0.000002657 36 1 0.000000726 0.000001323 -0.000003320 37 1 0.000001044 0.000000735 -0.000004570 38 1 -0.000000523 0.000001433 0.000001923 39 1 -0.000000253 0.000002597 0.000000426 40 1 0.000000425 -0.000003182 -0.000001141 41 1 -0.000000175 0.000002693 0.000000132 42 1 -0.000000507 -0.000004407 0.000003102 43 1 0.000000623 -0.000003420 -0.000001609 44 1 -0.000001526 0.000000370 0.000006328 45 1 0.000000383 -0.000001495 -0.000001296 46 1 -0.000000035 0.000003012 -0.000000459 47 1 0.000000099 0.000000599 -0.000000615 48 1 -0.000000319 0.000005136 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006328 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000033 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 Trust test= 0.00D+00 RLast= 9.93D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 1 Eigenvalues --- 0.00140 0.00241 0.00327 0.00381 0.00642 Eigenvalues --- 0.00790 0.00992 0.01406 0.01516 0.01594 Eigenvalues --- 0.01727 0.01883 0.01966 0.02120 0.02126 Eigenvalues --- 0.02180 0.02186 0.02198 0.02228 0.02237 Eigenvalues --- 0.02241 0.02252 0.02258 0.02285 0.02299 Eigenvalues --- 0.02308 0.02317 0.02323 0.02334 0.02491 Eigenvalues --- 0.02532 0.02564 0.03225 0.03486 0.04120 Eigenvalues --- 0.04955 0.05219 0.05342 0.05532 0.05670 Eigenvalues --- 0.05756 0.05876 0.05984 0.06349 0.06528 Eigenvalues --- 0.07615 0.08153 0.08659 0.09237 0.12418 Eigenvalues --- 0.14728 0.15298 0.15580 0.15911 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16016 Eigenvalues --- 0.16034 0.16073 0.16117 0.16807 0.17197 Eigenvalues --- 0.18062 0.19742 0.20760 0.22027 0.22159 Eigenvalues --- 0.22497 0.23204 0.23302 0.24023 0.24081 Eigenvalues --- 0.24252 0.24632 0.24764 0.25012 0.25080 Eigenvalues --- 0.25109 0.25916 0.26531 0.27429 0.27939 Eigenvalues --- 0.28979 0.29521 0.30111 0.30641 0.32023 Eigenvalues --- 0.33413 0.33621 0.34032 0.34821 0.34976 Eigenvalues --- 0.35030 0.35062 0.35332 0.35429 0.35821 Eigenvalues --- 0.35934 0.35949 0.35993 0.36058 0.36103 Eigenvalues --- 0.36186 0.36416 0.36536 0.36580 0.36747 Eigenvalues --- 0.37569 0.41625 0.42399 0.43026 0.43241 Eigenvalues --- 0.43669 0.44830 0.46099 0.46542 0.47177 Eigenvalues --- 0.47413 0.47503 0.48175 0.48349 0.48540 Eigenvalues --- 0.48672 0.50303 0.50824 0.50899 0.52687 Eigenvalues --- 0.53638 0.53862 0.56353 0.57357 0.61957 Eigenvalues --- 0.64935 0.65562 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.52940679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39921535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 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0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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=-8.597911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570525 2.601819 2 9 0 -3.556453 -0.945747 1.733661 3 9 0 -6.924681 -0.955644 -1.506375 4 8 0 -0.782367 0.315535 -1.214392 5 7 0 -2.183178 1.986167 0.810090 6 7 0 1.563173 -1.044161 0.236813 7 7 0 -1.974614 2.727562 -0.298799 8 7 0 -3.796955 3.457343 0.804339 9 7 0 8.658695 0.774902 -1.744820 10 6 0 -1.502784 -0.184669 -0.115634 11 6 0 -0.864159 -1.546709 0.272598 12 6 0 -1.375809 0.813207 1.054985 13 6 0 -2.968341 -0.395540 -0.486549 14 6 0 -0.773677 -2.474259 -0.935797 15 6 0 0.491471 -1.365354 0.888589 16 6 0 -3.929329 -0.768450 0.445791 17 6 0 -3.407587 -0.220043 -1.795905 18 6 0 2.655853 -0.935380 1.065366 19 6 0 -5.260859 -0.963144 0.138701 20 6 0 -4.734916 -0.405261 -2.157407 21 6 0 -3.278545 2.424602 1.443629 22 6 0 2.396174 -1.184077 2.385799 23 6 0 -5.638407 -0.773928 -1.178597 24 6 0 3.952381 -0.572937 0.483678 25 6 0 -2.967397 3.596911 -0.254042 26 6 0 5.120581 -0.540762 1.252545 27 6 0 4.028783 -0.250272 -0.875031 28 6 0 6.331264 -0.193766 0.685554 29 6 0 5.234906 0.097402 -1.453353 30 6 0 6.394913 0.127977 -0.674323 31 6 0 7.643801 0.485065 -1.264958 32 1 0 -1.519389 -1.987162 1.024909 33 1 0 -0.332460 1.112520 1.137370 34 1 0 -1.699278 0.378650 1.995714 35 1 0 -0.097712 -2.051141 -1.674385 36 1 0 -1.754216 -2.608783 -1.389376 37 1 0 -0.395099 -3.448630 -0.632399 38 1 0 -1.020618 1.253151 -1.304481 39 1 0 -2.679147 0.062809 -2.540889 40 1 0 -5.972220 -1.247806 0.898237 41 1 0 -5.068751 -0.268245 -3.174898 42 1 0 -3.646952 1.972257 2.349094 43 1 0 3.070679 -1.162189 3.224196 44 1 0 -3.088501 4.355629 -1.008791 45 1 0 5.089015 -0.794090 2.302678 46 1 0 3.126104 -0.275665 -1.466801 47 1 0 7.228937 -0.172650 1.286114 48 1 0 5.285606 0.346117 -2.503483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721173 4.673638 0.000000 4 O 4.522108 4.239976 6.279265 0.000000 5 N 4.942344 3.366748 6.041698 2.975199 0.000000 6 N 2.557714 5.334867 8.665460 3.075114 4.852492 7 N 5.854586 4.486235 6.287083 2.842119 1.350110 8 N 7.009111 4.506516 5.881881 4.799372 2.183728 9 N 9.329629 12.816797 15.680983 9.467102 11.204504 10 C 3.788362 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343818 2.384487 3.809189 12 C 3.545004 2.882660 6.362340 2.397899 1.444871 13 C 4.969668 2.361766 4.123880 2.411195 2.823170 14 C 3.953958 4.148035 6.361336 2.803683 4.993016 15 C 1.743805 4.156429 7.804039 2.978351 4.288660 16 C 5.208518 1.352435 3.580241 3.719489 3.281718 17 C 6.196505 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248157 9.919722 4.310851 5.658340 19 C 6.518449 2.334353 2.339794 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586539 21 C 5.786244 3.394201 5.781253 4.212379 1.339189 22 C 1.710787 5.992984 10.103442 5.031236 5.788244 23 C 7.460359 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621288 11.064233 5.107902 6.655873 25 C 6.973544 4.993365 6.160697 4.057592 2.083716 26 C 4.694502 8.699793 12.364146 6.454752 7.741190 27 C 4.962212 8.051382 10.994294 4.856178 6.813937 28 C 6.065377 9.971507 13.457529 7.380578 8.789956 29 C 6.276754 9.409209 12.205214 6.025965 7.982391 30 C 6.749416 10.294705 13.389478 7.200014 8.901684 31 C 8.172471 11.682663 14.641536 8.428025 10.155227 32 H 2.789559 2.395100 6.057112 3.295463 4.034118 33 H 3.240585 3.871196 7.397572 2.523566 2.072565 34 H 3.183492 2.296039 6.430381 3.339085 2.055231 35 H 4.384612 4.979916 6.916346 2.506292 5.178961 36 H 4.821517 3.970782 5.429573 3.086542 5.112263 37 H 3.909504 4.675128 7.043739 3.828528 5.900425 38 H 5.132740 4.527242 6.306940 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328355 3.895427 40 H 6.936098 2.573928 2.602825 5.817371 4.982288 41 H 8.297625 5.180735 2.588621 4.749471 5.411935 42 H 5.647362 2.983571 5.846431 4.863025 2.123997 43 H 2.443171 6.796133 11.060207 6.060586 6.583545 44 H 7.927251 5.987037 6.570654 4.656489 3.121263 45 H 4.424296 8.665500 12.604121 6.933554 7.927322 46 H 4.889411 7.439660 10.073838 3.960982 6.203917 47 H 6.763423 10.822320 14.447698 8.406655 9.668247 48 H 7.096961 9.889607 12.319899 6.203467 8.333803 6 7 8 9 10 6 N 0.000000 7 N 5.198915 0.000000 8 N 7.022578 2.251759 0.000000 9 N 7.588299 10.907388 12.993726 0.000000 10 C 3.203598 2.955886 4.401570 10.335892 0.000000 11 C 2.479067 4.452976 5.824481 10.007227 1.553615 12 C 3.571672 2.419928 3.593915 10.417852 1.543447 13 C 4.634499 3.282760 4.147012 11.753346 1.526402 14 C 2.980111 5.376519 6.881292 10.009056 2.538993 15 C 1.294806 4.923762 6.454154 8.844155 2.525774 16 C 5.503387 4.073993 4.243042 12.870084 2.558148 17 C 5.433192 3.603209 4.520625 12.107340 2.540244 18 C 1.375602 6.059646 7.810434 6.845168 4.387777 19 C 6.825218 4.961060 4.703913 14.153530 3.846276 20 C 6.768043 4.570369 4.956957 13.451833 3.829383 21 C 6.077084 2.197288 1.320604 12.465368 3.520358 22 C 2.309027 6.450719 7.899282 7.753629 4.738973 23 C 7.344329 5.143720 5.022613 14.391894 4.310510 24 C 2.447715 6.828970 8.740606 5.378871 5.501705 25 C 6.504349 1.320374 1.351967 12.056209 4.057658 26 C 3.733667 7.964321 9.783056 4.820105 6.772568 27 C 2.818810 6.726092 8.820933 4.821162 5.583835 28 C 4.864075 8.859499 10.766872 3.501709 7.874915 29 C 4.200172 7.760665 9.897520 3.502326 6.874992 30 C 5.054679 8.771992 10.823368 2.586346 7.923604 31 C 6.447316 9.923516 12.000305 1.159432 9.242808 32 H 3.318514 4.918135 5.905810 10.903842 2.133095 33 H 3.009269 2.714334 4.196645 9.447850 2.149971 34 H 3.970102 3.295145 3.911262 11.019810 2.194021 35 H 2.724927 5.315167 7.083210 9.201421 2.808496 36 H 4.012182 5.451103 6.766318 10.954650 2.749904 37 H 3.220532 6.383690 7.831303 10.052207 3.485320 38 H 3.785394 2.023708 4.124759 9.701119 1.926957 39 H 5.190211 3.553061 4.895192 11.388040 2.706831 40 H 7.567106 5.763445 5.184499 15.004691 4.704684 41 H 7.498283 5.178851 5.597482 13.841100 4.699171 42 H 6.380119 3.221573 2.148080 13.023930 3.914674 43 H 3.348277 7.279879 8.623236 7.724594 5.746876 44 H 7.235146 2.096529 2.143890 12.302843 4.891475 45 H 4.094128 8.310509 9.963943 5.620194 7.047797 46 H 2.436317 6.033319 8.186708 5.638310 4.822918 47 H 5.827645 9.778984 11.618057 3.482617 8.843529 48 H 4.826863 7.952529 10.154523 3.483841 7.215664 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650110 1.392174 3.571940 4.870411 18 C 3.659602 4.394538 5.859302 4.258459 2.213747 19 C 4.437279 4.369051 2.443102 4.855184 5.814929 20 C 4.710689 4.804969 2.431594 4.632979 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470802 6.135976 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159038 6.496033 24 C 4.918520 5.535106 6.990651 5.288247 3.573483 25 C 5.581916 3.463482 3.999216 6.491248 6.155765 26 C 6.147303 6.638927 8.275035 6.577958 4.716045 27 C 5.190248 5.836571 7.009405 5.292771 4.106864 28 C 7.333150 7.781353 9.375350 7.636073 5.959616 29 C 6.548327 7.106736 8.274718 6.556246 5.488581 30 C 7.509684 7.990254 9.379757 7.630772 6.286760 31 C 8.881304 9.318969 10.677028 8.928599 7.695300 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715430 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520295 1.086954 2.717770 36 H 2.163876 4.222335 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897703 2.124624 3.555819 4.884033 40 H 5.154906 5.039775 3.415740 5.647363 6.464767 41 H 5.585544 5.718328 3.413964 5.322380 6.973639 42 H 4.943572 2.859407 3.756042 6.230387 5.513554 43 H 4.933836 5.327188 7.129316 5.814305 3.485492 44 H 6.436400 4.443111 4.781295 7.211872 7.010413 45 H 6.334661 6.777469 8.535784 6.905203 4.843903 46 H 4.534673 5.273734 6.173939 4.508223 3.698185 47 H 8.271243 8.664121 10.352608 8.618360 6.853760 48 H 7.007783 7.566725 8.529111 6.864916 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742691 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408046 4.183943 6.830054 4.136330 4.805892 22 C 6.629357 7.218009 1.368512 7.983008 8.491155 23 C 2.357884 2.380003 8.593962 1.383336 1.382129 24 C 7.884226 7.712987 1.466531 9.227950 9.081441 25 C 4.524539 4.140078 7.341896 5.119405 4.771195 26 C 9.088651 9.062316 2.503127 10.449562 10.429619 27 C 8.083602 7.493232 2.473752 9.371941 8.858381 28 C 10.279471 10.050052 3.768673 11.630490 11.427488 29 C 9.398917 8.655102 3.749946 10.668667 10.007282 30 C 10.423445 9.872592 4.258851 11.734929 11.240861 31 C 11.765853 11.086580 5.685746 13.061309 12.442739 32 H 2.761965 3.826878 4.305870 3.979017 4.792615 33 H 4.117499 4.453789 3.623409 5.440113 5.704457 34 H 2.948089 4.201563 4.643209 4.234828 5.203655 35 H 4.563083 3.784569 4.041445 5.579346 4.944278 36 H 3.389068 2.933425 5.317399 4.164096 3.785493 37 H 4.564717 4.566465 4.301992 5.517958 5.515592 38 H 3.951066 2.847704 4.891041 4.997437 4.156178 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348697 4.695157 7.058871 4.013367 5.210069 43 H 7.541530 8.249666 2.209994 8.886756 9.511147 44 H 5.392493 4.653831 8.080501 5.858773 5.166825 45 H 9.207562 9.450934 2.733346 10.575030 10.795978 46 H 7.326663 6.542212 2.658614 8.566879 7.892361 47 H 11.205714 11.074148 4.641507 12.567277 12.451736 48 H 9.739380 8.740299 4.614599 10.950946 10.054611 21 22 23 24 25 21 C 0.000000 22 C 6.790632 0.000000 23 C 4.761891 8.799298 0.000000 24 C 7.886256 2.532457 9.735850 0.000000 25 C 2.086434 7.654704 5.205125 8.112656 0.000000 26 C 8.909277 3.020018 11.032708 1.398886 9.208992 27 C 8.119616 3.764361 9.686120 1.398585 8.008306 28 C 9.988942 4.399600 12.127847 2.417355 10.085493 29 C 9.289091 4.943650 10.911628 2.417915 8.997927 30 C 10.165431 5.203435 12.077604 2.792527 9.993147 31 C 11.419102 6.606939 13.342023 4.219440 11.104191 32 H 4.767978 4.222392 4.826354 5.677431 5.908833 33 H 3.239563 3.778674 6.088962 4.650585 3.879577 34 H 2.642877 4.400797 5.188586 5.927312 4.126345 35 H 6.314426 4.843177 5.707572 4.821367 6.492531 36 H 5.973647 5.788564 4.300938 6.341786 6.424285 37 H 6.864328 4.693498 5.911400 5.330649 7.509961 38 H 3.744682 5.588624 5.044687 5.591317 3.222822 39 H 4.670516 7.182330 3.363508 7.316375 4.219316 40 H 4.586929 8.499819 2.156208 9.956155 5.816183 41 H 5.638001 9.353353 2.136689 9.739551 5.280769 42 H 1.077129 6.817857 4.894081 8.228467 3.142867 43 H 7.506540 1.076265 9.766449 2.938547 8.438337 44 H 3.127194 8.502543 5.730900 8.723087 1.077017 45 H 9.006331 2.722203 11.278176 2.156294 9.524887 46 H 7.535355 4.024989 8.783393 2.139035 7.321092 47 H 10.824865 5.058447 13.115063 3.397051 10.979385 48 H 9.656318 5.881785 11.060918 3.397835 9.150941 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490506 8.366443 33 H 5.699321 4.992734 6.805566 6.223976 7.036270 34 H 6.921568 6.437965 8.156824 7.749714 8.526890 35 H 6.170798 4.572752 7.095836 5.753426 6.921189 36 H 7.649790 6.266594 8.689800 7.495021 8.626091 37 H 6.513941 5.464347 7.587825 6.704122 7.674512 38 H 6.889908 5.285939 7.752675 6.363136 7.526833 39 H 8.694262 6.918773 9.574093 7.988502 9.264280 40 H 11.120957 10.205861 12.350382 11.529927 12.542396 41 H 11.113011 9.383754 12.036153 10.452883 11.739909 42 H 9.186258 8.616932 10.345232 9.841803 10.648074 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822287 8.478675 10.597158 9.359980 10.388457 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353779 3.321065 0.000000 34 H 9.896284 2.563569 1.772995 0.000000 35 H 8.156654 3.051466 4.239083 4.683858 0.000000 36 H 9.894953 2.504063 4.717407 4.515154 1.770931 37 H 8.972067 2.479231 4.892861 4.822441 1.768374 38 H 8.698487 4.021748 2.540861 3.480893 3.450641 39 H 10.410070 4.273445 4.487585 4.651952 3.447234 40 H 13.895261 4.515573 6.118432 4.701898 6.463247 41 H 12.877280 5.761166 6.552452 6.205405 5.490126 42 H 11.947980 4.685828 3.632256 2.541239 6.706208 43 H 6.616600 5.156177 4.594617 5.160993 5.901274 44 H 11.411800 6.843175 4.766500 5.174297 7.101728 45 H 4.570689 6.835723 5.863914 6.895685 6.655775 46 H 4.585742 5.542422 4.546474 5.975069 3.686245 47 H 2.666959 8.938338 7.671278 8.973321 8.122381 48 H 2.667270 8.012596 6.738387 8.308577 5.950998 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603196 2.386699 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433098 6.198563 4.711739 2.494348 4.285583 42 H 6.208425 6.989268 4.556683 5.338030 4.228553 43 H 6.830614 5.666811 6.563650 8.233913 9.337636 44 H 7.101282 8.264535 3.740180 4.576374 6.584154 45 H 7.984621 6.762895 7.384470 9.194495 11.159266 46 H 5.409894 4.812775 4.422548 5.913474 9.450818 47 H 9.684525 8.516963 8.763518 10.624101 13.250545 48 H 7.715683 7.083182 6.482961 7.969878 11.868064 41 42 43 44 45 41 H 0.000000 42 H 6.128283 0.000000 43 H 10.392203 7.464391 0.000000 44 H 5.476644 4.155445 9.289779 0.000000 45 H 11.552513 9.163621 2.249082 10.215537 0.000000 46 H 8.370980 8.092497 4.774354 7.764018 4.281442 47 H 13.082160 11.136226 4.693236 11.498757 2.449257 48 H 10.394276 10.294778 6.323544 9.404040 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898401 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257362172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859153247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3323 2921. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000861 -0.000003267 -0.000002000 2 9 0.000000399 -0.000003514 -0.000001015 3 9 0.000000144 -0.000000200 -0.000000707 4 8 -0.000000120 0.000001348 0.000000557 5 7 -0.000000630 -0.000001813 0.000003018 6 7 0.000000683 0.000000274 -0.000001697 7 7 -0.000000988 -0.000000326 0.000004141 8 7 -0.000001192 -0.000002302 0.000005064 9 7 -0.000000422 0.000005226 0.000000592 10 6 -0.000000041 -0.000000217 0.000000032 11 6 0.000000411 -0.000000755 -0.000002094 12 6 -0.000000314 -0.000001799 0.000001342 13 6 0.000000082 -0.000000374 -0.000000031 14 6 0.000000677 0.000001003 -0.000003211 15 6 0.000000232 -0.000001119 -0.000001494 16 6 0.000000122 -0.000001935 -0.000000571 17 6 -0.000000084 0.000001361 0.000000005 18 6 0.000000323 -0.000000665 -0.000000928 19 6 0.000000371 -0.000001880 -0.000000880 20 6 -0.000000175 0.000001397 -0.000000114 21 6 -0.000000597 -0.000003121 0.000003624 22 6 0.000000480 -0.000002463 -0.000001821 23 6 0.000000249 -0.000000240 -0.000000352 24 6 0.000000027 0.000000595 -0.000000915 25 6 -0.000001196 -0.000000542 0.000005297 26 6 0.000000261 -0.000000082 -0.000000855 27 6 0.000000049 0.000002538 -0.000000546 28 6 0.000000176 0.000001144 -0.000000662 29 6 -0.000000086 0.000003734 -0.000000121 30 6 -0.000000187 0.000003013 -0.000000151 31 6 -0.000000281 0.000004169 0.000000269 32 1 0.000000657 -0.000001910 -0.000002453 33 1 -0.000000256 -0.000001697 0.000001698 34 1 -0.000000006 -0.000003302 0.000000794 35 1 0.000000546 0.000002283 -0.000002693 36 1 0.000000710 0.000001340 -0.000003308 37 1 0.000001052 0.000000727 -0.000004537 38 1 -0.000000571 0.000001470 0.000001934 39 1 -0.000000203 0.000002625 0.000000365 40 1 0.000000462 -0.000003171 -0.000001179 41 1 -0.000000150 0.000002700 0.000000106 42 1 -0.000000505 -0.000004421 0.000003089 43 1 0.000000474 -0.000003442 -0.000001787 44 1 -0.000001527 0.000000375 0.000006322 45 1 0.000000387 -0.000001519 -0.000001323 46 1 -0.000000071 0.000003037 -0.000000482 47 1 0.000000104 0.000000569 -0.000000597 48 1 -0.000000338 0.000005147 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006322 RMS 0.000001893 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 0.000000052 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= 3.68D-11 DEPred=-8.60D-12 R=-4.28D+00 Trust test=-4.28D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00125 0.00242 0.00327 0.00375 0.00645 Eigenvalues --- 0.00806 0.01002 0.01407 0.01524 0.01593 Eigenvalues --- 0.01747 0.01883 0.01965 0.02121 0.02126 Eigenvalues --- 0.02180 0.02187 0.02197 0.02229 0.02237 Eigenvalues --- 0.02241 0.02252 0.02258 0.02285 0.02298 Eigenvalues --- 0.02308 0.02318 0.02323 0.02334 0.02494 Eigenvalues --- 0.02533 0.02567 0.03228 0.03515 0.04120 Eigenvalues --- 0.04956 0.05215 0.05312 0.05559 0.05674 Eigenvalues --- 0.05756 0.05940 0.05993 0.06391 0.06573 Eigenvalues --- 0.07574 0.08163 0.08643 0.09282 0.12500 Eigenvalues --- 0.14866 0.15451 0.15598 0.15925 0.15989 Eigenvalues --- 0.16000 0.16003 0.16004 0.16013 0.16020 Eigenvalues --- 0.16034 0.16075 0.16117 0.16899 0.17209 Eigenvalues --- 0.18045 0.19861 0.20747 0.22011 0.22201 Eigenvalues --- 0.22656 0.23205 0.23286 0.23957 0.24109 Eigenvalues --- 0.24318 0.24647 0.24761 0.25015 0.25073 Eigenvalues --- 0.25120 0.25908 0.26606 0.27434 0.27924 Eigenvalues --- 0.29014 0.29628 0.30169 0.30571 0.32201 Eigenvalues --- 0.33369 0.33663 0.33949 0.34812 0.34977 Eigenvalues --- 0.35043 0.35066 0.35314 0.35461 0.35831 Eigenvalues --- 0.35934 0.35948 0.35982 0.36064 0.36103 Eigenvalues --- 0.36180 0.36426 0.36549 0.36592 0.36748 Eigenvalues --- 0.37448 0.41677 0.42407 0.43027 0.43283 Eigenvalues --- 0.43605 0.44792 0.46146 0.46708 0.47179 Eigenvalues --- 0.47390 0.47474 0.48162 0.48376 0.48606 Eigenvalues --- 0.48704 0.50213 0.50554 0.51027 0.52759 Eigenvalues --- 0.53712 0.53861 0.56393 0.57379 0.62000 Eigenvalues --- 0.64720 0.65631 1.28412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.69939048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25460290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88444 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 -0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00001 -0.00001 -1.01276 D11 1.06231 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0.00000 0.00000 0.00000 3.13896 D30 -0.92047 0.00000 0.00000 -0.00000 -0.00000 -0.92047 D31 1.23290 -0.00000 0.00000 -0.00000 -0.00000 1.23290 D32 -3.00053 0.00000 0.00000 -0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 0.00000 -0.00000 -0.00000 -2.98168 D34 -0.82831 -0.00000 0.00000 -0.00000 -0.00000 -0.82831 D35 1.22144 -0.00000 0.00000 -0.00000 -0.00000 1.22144 D36 1.17438 0.00000 0.00000 -0.00000 -0.00000 1.17438 D37 -2.95543 -0.00000 0.00000 -0.00000 -0.00000 -2.95544 D38 -0.90568 0.00000 0.00000 -0.00000 -0.00000 -0.90568 D39 1.28834 0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 0.00000 0.00000 -0.79386 D41 -2.89777 0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 0.00000 0.00000 0.00000 0.00000 1.25173 D44 -0.85218 0.00000 0.00000 0.00000 0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03833 -0.00000 0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 -0.00000 0.00000 -0.00000 -0.00000 0.10363 D50 1.18571 0.00000 0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 0.00000 0.00000 0.00000 0.00000 -1.95551 D52 -0.93555 -0.00000 0.00000 -0.00000 -0.00000 -0.93555 D53 2.20641 -0.00000 0.00000 0.00000 0.00000 2.20641 D54 1.12704 0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97207 0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 -0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D59 1.04899 -0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 -0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 -0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84716 0.00000 0.00000 0.00001 0.00001 1.84716 D64 -1.28746 -0.00000 0.00000 0.00000 0.00000 -1.28746 D65 -2.27402 0.00000 0.00000 0.00000 0.00000 -2.27401 D66 0.87455 -0.00000 0.00000 0.00000 0.00000 0.87455 D67 -0.18418 0.00000 0.00000 0.00001 0.00001 -0.18417 D68 2.96439 -0.00000 0.00000 0.00000 0.00000 2.96439 D69 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D70 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D71 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D72 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D73 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D74 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D75 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D76 -3.13407 -0.00000 0.00000 0.00000 0.00000 -3.13407 D77 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D82 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 -0.00000 0.00000 0.00001 0.00001 -3.13840 D87 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05887 0.00000 0.00000 0.00006 0.00006 -3.05881 D90 0.08252 0.00000 0.00000 0.00006 0.00006 0.08258 D91 0.08575 0.00000 0.00000 0.00006 0.00006 0.08581 D92 -3.05604 0.00000 0.00000 0.00006 0.00006 -3.05597 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000038 0.000004 NO Predicted change in Energy=-1.254346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570516 2.601832 2 9 0 -3.556453 -0.945736 1.733666 3 9 0 -6.924675 -0.955660 -1.506376 4 8 0 -0.782364 0.315529 -1.214389 5 7 0 -2.183177 1.986174 0.810078 6 7 0 1.563173 -1.044159 0.236824 7 7 0 -1.974603 2.727567 -0.298809 8 7 0 -3.796963 3.457342 0.804302 9 7 0 8.658685 0.774912 -1.744829 10 6 0 -1.502783 -0.184668 -0.115630 11 6 0 -0.864159 -1.546706 0.272611 12 6 0 -1.375811 0.813216 1.054983 13 6 0 -2.968339 -0.395543 -0.486546 14 6 0 -0.773677 -2.474263 -0.935777 15 6 0 0.491471 -1.365349 0.888602 16 6 0 -3.929328 -0.768448 0.445794 17 6 0 -3.407583 -0.220054 -1.795904 18 6 0 2.655854 -0.935379 1.065374 19 6 0 -5.260857 -0.963146 0.138703 20 6 0 -4.734910 -0.405277 -2.157408 21 6 0 -3.278556 2.424605 1.443601 22 6 0 2.396178 -1.184072 2.385807 23 6 0 -5.638403 -0.773939 -1.178597 24 6 0 3.952381 -0.572937 0.483682 25 6 0 -2.967391 3.596911 -0.254068 26 6 0 5.120596 -0.540832 1.252529 27 6 0 4.028765 -0.250202 -0.875011 28 6 0 6.331276 -0.193833 0.685534 29 6 0 5.234885 0.097475 -1.453337 30 6 0 6.394907 0.127982 -0.674326 31 6 0 7.643793 0.485073 -1.264965 32 1 0 -1.519390 -1.987154 1.024925 33 1 0 -0.332461 1.112528 1.137368 34 1 0 -1.699281 0.378666 1.995715 35 1 0 -0.097712 -2.051150 -1.674368 36 1 0 -1.754215 -2.608791 -1.389356 37 1 0 -0.395099 -3.448633 -0.632373 38 1 0 -1.020612 1.253145 -1.304483 39 1 0 -2.679142 0.062795 -2.540888 40 1 0 -5.972219 -1.247805 0.898240 41 1 0 -5.068744 -0.268268 -3.174900 42 1 0 -3.646973 1.972260 2.349062 43 1 0 3.070684 -1.162181 3.224204 44 1 0 -3.088488 4.355627 -1.008820 45 1 0 5.089042 -0.794221 2.302648 46 1 0 3.126075 -0.275544 -1.466766 47 1 0 7.228961 -0.172772 1.286079 48 1 0 5.285573 0.346246 -2.503454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522110 4.239975 6.279265 0.000000 5 N 4.942354 3.366749 6.041701 2.975198 0.000000 6 N 2.557715 5.334866 8.665457 3.075111 4.852492 7 N 5.854592 4.486241 6.287097 2.842121 1.350110 8 N 7.009123 4.506513 5.881871 4.799366 2.183729 9 N 9.329629 12.816792 15.680971 9.467090 11.204494 10 C 3.788366 2.866476 5.650267 1.405870 2.456100 11 C 2.830361 3.121586 6.343815 2.384487 3.809190 12 C 3.545012 2.882659 6.362341 2.397899 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953957 4.148032 6.361330 2.803683 4.993016 15 C 1.743805 4.156429 7.804037 2.978351 4.288661 16 C 5.208523 1.352435 3.580241 3.719489 3.281720 17 C 6.196509 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248159 9.919720 4.310850 5.658346 19 C 6.518453 2.334353 2.339793 4.850027 4.315246 20 C 7.350032 4.101380 2.349858 4.126920 4.586540 21 C 5.786258 3.394195 5.781240 4.212373 1.339189 22 C 1.710787 5.992989 10.103444 5.031237 5.788254 23 C 7.460363 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621288 11.064229 5.107898 6.655874 25 C 6.973553 4.993368 6.160705 4.057589 2.083716 26 C 4.694503 8.699806 12.364150 6.454763 7.741229 27 C 4.962210 8.051367 10.994278 4.856150 6.813893 28 C 6.065378 9.971516 13.457530 7.380585 8.789986 29 C 6.276752 9.409193 12.205197 6.025938 7.982349 30 C 6.749415 10.294701 13.389469 7.200004 8.901678 31 C 8.172471 11.682659 14.641525 8.428014 10.155218 32 H 2.789562 2.395098 6.057110 3.295463 4.034118 33 H 3.240592 3.871195 7.397572 2.523565 2.072565 34 H 3.183503 2.296039 6.430382 3.339085 2.055231 35 H 4.384611 4.979913 6.916339 2.506292 5.178960 36 H 4.821517 3.970779 5.429567 3.086544 5.112263 37 H 3.909501 4.675126 7.043732 3.828528 5.900425 38 H 5.132743 4.527242 6.306944 0.971598 2.521956 39 H 6.389907 4.478686 4.486872 2.328356 3.895427 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297628 5.180735 2.588621 4.749472 5.411937 42 H 5.647379 2.983556 5.846406 4.863017 2.123997 43 H 2.443171 6.796139 11.060210 6.060586 6.583556 44 H 7.927258 5.987042 6.570667 4.656486 3.121264 45 H 4.424298 8.665523 12.604132 6.933578 7.927392 46 H 4.889408 7.439631 10.073813 3.960929 6.203834 47 H 6.763425 10.822337 14.447704 8.406670 9.668298 48 H 7.096959 9.889582 12.319874 6.203426 8.333733 6 7 8 9 10 6 N 0.000000 7 N 5.198912 0.000000 8 N 7.022578 2.251759 0.000000 9 N 7.588297 10.907367 12.993716 0.000000 10 C 3.203597 2.955889 4.401564 10.335884 0.000000 11 C 2.479067 4.452979 5.824477 10.007224 1.553616 12 C 3.571673 2.419928 3.593915 10.417846 1.543447 13 C 4.634497 3.282769 4.147002 11.753336 1.526401 14 C 2.980111 5.376522 6.881285 10.009053 2.538993 15 C 1.294806 4.923762 6.454155 8.844154 2.525775 16 C 5.503385 4.074003 4.243035 12.870076 2.558147 17 C 5.433189 3.603220 4.520612 12.107328 2.540244 18 C 1.375602 6.059646 7.810442 6.845167 4.387778 19 C 6.825216 4.961073 4.703905 14.153521 3.846275 20 C 6.768040 4.570382 4.956944 13.451820 3.829383 21 C 6.077086 2.197288 1.320604 12.465364 3.520351 22 C 2.309027 6.450723 7.899297 7.753629 4.738976 23 C 7.344326 5.143734 5.022602 14.391882 4.310509 24 C 2.447714 6.828965 8.740611 5.378871 5.501703 25 C 6.504346 1.320374 1.351967 12.056188 4.057657 26 C 3.733665 7.964354 9.783106 4.820105 6.772581 27 C 2.818810 6.726035 8.820884 4.821161 5.583814 28 C 4.864073 8.859523 10.766913 3.501708 7.874924 29 C 4.200172 7.760609 9.897471 3.502326 6.874972 30 C 5.054677 8.771976 10.823363 2.586346 7.923598 31 C 6.447314 9.923496 12.000297 1.159432 9.242801 32 H 3.318514 4.918138 5.905806 10.903841 2.133096 33 H 3.009270 2.714330 4.196648 9.447844 2.149971 34 H 3.970105 3.295145 3.911264 11.019807 2.194022 35 H 2.724926 5.315169 7.083202 9.201417 2.808496 36 H 4.012181 5.451109 6.766308 10.954647 2.749904 37 H 3.220531 6.383694 7.831296 10.052208 3.485320 38 H 3.785390 2.023710 4.124752 9.701103 1.926958 39 H 5.190208 3.553070 4.895179 11.388026 2.706832 40 H 7.567104 5.763457 5.184493 15.004683 4.704683 41 H 7.498279 5.178864 5.597468 13.841085 4.699171 42 H 6.380122 3.221573 2.148081 13.023932 3.914664 43 H 3.348277 7.279882 8.623253 7.724595 5.746879 44 H 7.235141 2.096529 2.143890 12.302817 4.891475 45 H 4.094124 8.310575 9.964031 5.620195 7.047821 46 H 2.436319 6.033218 8.186614 5.638310 4.822878 47 H 5.827642 9.779031 11.618126 3.482616 8.843545 48 H 4.826864 7.952441 10.154439 3.483841 7.215633 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167166 3.064836 1.389898 3.844045 4.482838 17 C 3.536633 3.650111 1.392175 3.571938 4.870410 18 C 3.659601 4.394543 5.859302 4.258457 2.213747 19 C 4.437277 4.369052 2.443102 4.855179 5.814928 20 C 4.710687 4.804970 2.431594 4.632975 6.124947 21 C 4.792895 2.523497 3.431462 5.994562 5.374465 22 C 3.902166 4.470811 6.135979 4.769224 2.429485 23 C 5.049414 5.067310 2.784126 5.159033 6.496032 24 C 4.918519 5.535109 6.990649 5.288244 3.573482 25 C 5.581915 3.463482 3.999217 6.491246 6.155765 26 C 6.147301 6.638958 8.275044 6.577940 4.716043 27 C 5.190247 5.836538 7.009386 5.292787 4.106864 28 C 7.333148 7.781377 9.375356 7.636057 5.959615 29 C 6.548326 7.106705 8.274699 6.556259 5.488580 30 C 7.509681 7.990251 9.379750 7.630769 6.286759 31 C 8.881301 9.318964 10.677020 8.928596 7.695298 32 H 1.090549 2.804209 2.630062 2.153536 2.109215 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715433 1.085561 2.893359 4.193995 3.011093 35 H 2.152355 4.157822 3.520292 1.086954 2.717770 36 H 2.163876 4.222336 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753731 3.735308 39 H 3.714894 3.897704 2.124624 3.555818 4.884033 40 H 5.154903 5.039776 3.415740 5.647358 6.464765 41 H 5.585542 5.718329 3.413964 5.322376 6.973638 42 H 4.943565 2.859406 3.756024 6.230375 5.513556 43 H 4.933837 5.327197 7.129320 5.814303 3.485492 44 H 6.436400 4.443110 4.781299 7.211872 7.010413 45 H 6.334657 6.777525 8.535803 6.905173 4.843901 46 H 4.534673 5.273670 6.173906 4.508257 3.698185 47 H 8.271240 8.664160 10.352621 8.618337 6.853758 48 H 7.007782 7.566675 8.529081 6.864939 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408035 4.183929 6.830064 4.136318 4.805878 22 C 6.629361 7.218011 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712983 1.466531 9.227948 9.081437 25 C 4.524543 4.140079 7.341898 5.119412 4.771199 26 C 9.088660 9.062322 2.503127 10.449570 10.429623 27 C 8.083585 7.493212 2.473751 9.371925 8.858363 28 C 10.279477 10.050055 3.768673 11.630495 11.427489 29 C 9.398900 8.655082 3.749946 10.668651 10.007263 30 C 10.423439 9.872582 4.258851 11.734923 11.240851 31 C 11.765846 11.086569 5.685745 13.061302 12.442727 32 H 2.761963 3.826878 4.305871 3.979015 4.792614 33 H 4.117499 4.453789 3.623415 5.440114 5.704458 34 H 2.948090 4.201564 4.643216 4.234829 5.203656 35 H 4.563079 3.784565 4.041442 5.579341 4.944273 36 H 3.389064 2.933423 5.317398 4.164090 3.785488 37 H 4.564714 4.566463 4.301988 5.517953 5.515588 38 H 3.951067 2.847708 4.891039 4.997440 4.156182 39 H 3.342784 1.079644 6.516414 3.859795 2.142973 40 H 2.146600 3.859021 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348677 4.695136 7.058885 4.013343 5.210045 43 H 7.541535 8.249669 2.209993 8.886760 9.511149 44 H 5.392500 4.653835 8.080501 5.858783 5.166833 45 H 9.207582 9.450949 2.733346 10.575046 10.795991 46 H 7.326633 6.542179 2.658613 8.566852 7.892332 47 H 11.205727 11.074156 4.641507 12.567288 12.451742 48 H 9.739354 8.740268 4.614598 10.950921 10.054582 21 22 23 24 25 21 C 0.000000 22 C 6.790649 0.000000 23 C 4.761878 8.799300 0.000000 24 C 7.886264 2.532456 9.735846 0.000000 25 C 2.086434 7.654712 5.205131 8.112654 0.000000 26 C 8.909325 3.020021 11.032713 1.398886 9.209033 27 C 8.119575 3.764358 9.686103 1.398585 8.008249 28 C 9.988982 4.399602 12.127849 2.417355 10.085524 29 C 9.289051 4.943648 10.911610 2.417915 8.997869 30 C 10.165431 5.203435 12.077595 2.792526 9.993133 31 C 11.419099 6.606939 13.342012 4.219440 11.104173 32 H 4.767973 4.222394 4.826351 5.677431 5.908833 33 H 3.239568 3.778683 6.088963 4.650588 3.879576 34 H 2.642878 4.400808 5.188587 5.927316 4.126346 35 H 6.314419 4.843174 5.707566 4.821363 6.492527 36 H 5.973637 5.788562 4.300932 6.341783 6.424283 37 H 6.864322 4.693493 5.911395 5.330645 7.509959 38 H 3.744676 5.588625 5.044691 5.591312 3.222819 39 H 4.670503 7.182331 3.363508 7.316370 4.219315 40 H 4.586919 8.499823 2.156208 9.956153 5.816191 41 H 5.637986 9.353354 2.136689 9.739545 5.280773 42 H 1.077129 6.817878 4.894056 8.228478 3.142867 43 H 7.506559 1.076265 9.766452 2.938547 8.438346 44 H 3.127194 8.502549 5.730911 8.723081 1.077017 45 H 9.006415 2.722208 11.278189 2.156294 9.524965 46 H 7.535273 4.024984 8.783366 2.139035 7.320989 47 H 10.824930 5.058451 13.115071 3.397051 10.979443 48 H 9.656248 5.881782 11.060891 3.397835 9.150846 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799489 6.116272 8.060033 7.490507 8.366442 33 H 5.699359 4.992695 6.805595 6.223941 7.036267 34 H 6.921598 6.437939 8.156849 7.749690 8.526890 35 H 6.170780 4.572767 7.095819 5.753437 6.921185 36 H 7.649774 6.266606 8.689785 7.495032 8.626088 37 H 6.513912 5.464375 7.587800 6.704146 7.674510 38 H 6.889927 5.285897 7.752688 6.363095 7.526820 39 H 8.694268 6.918752 9.574095 7.988479 9.264269 40 H 11.120965 10.205846 12.350388 11.529912 12.542390 41 H 11.113014 9.383736 12.036152 10.452863 11.739898 42 H 9.186309 8.616899 10.345276 9.841772 10.648080 43 H 2.911308 4.307341 4.244290 5.305647 5.283324 44 H 9.822325 8.478612 10.597188 9.359915 10.388439 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353773 3.321065 0.000000 34 H 9.896282 2.563571 1.772995 0.000000 35 H 8.156650 3.051466 4.239083 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515155 1.770932 37 H 8.972067 2.479232 4.892862 4.822443 1.768374 38 H 8.698472 4.021748 2.540859 3.480893 3.450641 39 H 10.410057 4.273446 4.487585 4.651954 3.447231 40 H 13.895254 4.515570 6.118433 4.701899 6.463242 41 H 12.877266 5.761165 6.552453 6.205406 5.490121 42 H 11.947984 4.685820 3.632263 2.541240 6.706197 43 H 6.616601 5.156179 4.594625 5.161004 5.901271 44 H 11.411777 6.843176 4.766498 5.174297 7.101725 45 H 4.570690 6.835718 5.863981 6.895738 6.655745 46 H 4.585742 5.542425 4.546398 5.975017 3.686283 47 H 2.666959 8.938335 7.671325 8.973360 8.122357 48 H 2.667270 8.012598 6.738330 8.308536 5.951021 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052685 4.603195 2.386703 0.000000 40 H 4.987678 6.187947 5.968680 4.938585 0.000000 41 H 4.433094 6.198559 4.711744 2.494348 4.285583 42 H 6.208409 6.989258 4.556676 5.338012 4.228531 43 H 6.830613 5.666806 6.563651 8.233915 9.337641 44 H 7.101283 8.264535 3.740177 4.576375 6.584165 45 H 7.984593 6.762843 7.384509 9.194509 11.159283 46 H 5.409923 4.812834 4.422470 5.913439 9.450793 47 H 9.684503 8.516925 8.763545 10.624108 13.250557 48 H 7.715703 7.083225 6.482898 7.969845 11.868041 41 42 43 44 45 41 H 0.000000 42 H 6.128259 0.000000 43 H 10.392204 7.464416 0.000000 44 H 5.476653 4.155445 9.289785 0.000000 45 H 11.552523 9.163708 2.249095 10.215614 0.000000 46 H 8.370952 8.092426 4.774347 7.763907 4.281442 47 H 13.082164 11.136294 4.693243 11.498814 2.449258 48 H 10.394246 10.294718 6.323539 9.403934 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260295754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862086742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2788 2600. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2327 2219. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000503 -0.000003371 -0.000002181 2 9 0.000000342 -0.000003532 -0.000000874 3 9 0.000000178 -0.000000195 -0.000000659 4 8 -0.000000262 0.000001441 0.000000649 5 7 -0.000000700 -0.000001800 0.000002971 6 7 0.000000120 0.000000175 -0.000001275 7 7 -0.000000877 -0.000000184 0.000003873 8 7 -0.000000992 -0.000002371 0.000005245 9 7 -0.000000388 0.000005204 0.000000566 10 6 0.000000122 -0.000000469 -0.000000072 11 6 0.000000489 -0.000000475 -0.000001729 12 6 -0.000000128 -0.000001898 0.000001408 13 6 0.000000011 -0.000000236 -0.000000392 14 6 0.000000763 0.000000978 -0.000003246 15 6 0.000000648 -0.000001056 -0.000001881 16 6 0.000000301 -0.000001918 -0.000000532 17 6 -0.000000066 0.000001347 0.000000154 18 6 0.000000269 -0.000000605 -0.000001592 19 6 0.000000291 -0.000001918 -0.000000726 20 6 -0.000000006 0.000001410 -0.000000059 21 6 -0.000000752 -0.000003108 0.000003834 22 6 0.000000548 -0.000002524 -0.000001484 23 6 0.000000076 -0.000000187 -0.000000768 24 6 0.000000394 0.000000652 -0.000000905 25 6 -0.000001289 -0.000000655 0.000005228 26 6 0.000000223 -0.000000033 -0.000001027 27 6 -0.000000060 0.000002503 -0.000000555 28 6 -0.000000030 0.000001085 -0.000000404 29 6 -0.000000259 0.000003638 -0.000000094 30 6 -0.000000068 0.000003024 -0.000000196 31 6 -0.000000282 0.000004227 0.000000292 32 1 0.000000741 -0.000001914 -0.000002492 33 1 -0.000000356 -0.000001639 0.000001730 34 1 -0.000000039 -0.000003351 0.000000707 35 1 0.000000493 0.000002236 -0.000002649 36 1 0.000000738 0.000001335 -0.000003301 37 1 0.000001033 0.000000755 -0.000004574 38 1 -0.000000529 0.000001437 0.000001919 39 1 -0.000000258 0.000002595 0.000000462 40 1 0.000000404 -0.000003195 -0.000001122 41 1 -0.000000183 0.000002696 0.000000146 42 1 -0.000000519 -0.000004385 0.000003058 43 1 0.000000656 -0.000003382 -0.000001592 44 1 -0.000001496 0.000000374 0.000006302 45 1 0.000000390 -0.000001467 -0.000001322 46 1 -0.000000012 0.000003003 -0.000000434 47 1 0.000000133 0.000000613 -0.000000601 48 1 -0.000000317 0.000005142 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001891 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 0.000000058 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= -3.37D-11 DEPred=-1.25D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00150 0.00233 0.00322 0.00347 0.00645 Eigenvalues --- 0.00812 0.01001 0.01405 0.01525 0.01591 Eigenvalues --- 0.01744 0.01883 0.01967 0.02121 0.02126 Eigenvalues --- 0.02180 0.02188 0.02205 0.02229 0.02238 Eigenvalues --- 0.02241 0.02252 0.02258 0.02285 0.02297 Eigenvalues --- 0.02310 0.02319 0.02323 0.02334 0.02497 Eigenvalues --- 0.02532 0.02567 0.03221 0.03512 0.04127 Eigenvalues --- 0.04954 0.05180 0.05319 0.05540 0.05674 Eigenvalues --- 0.05756 0.05905 0.06033 0.06384 0.06561 Eigenvalues --- 0.07622 0.08197 0.08770 0.09294 0.12441 Eigenvalues --- 0.14961 0.15476 0.15619 0.15919 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16014 0.16017 Eigenvalues --- 0.16034 0.16076 0.16119 0.16810 0.17215 Eigenvalues --- 0.18090 0.19653 0.20775 0.22042 0.22193 Eigenvalues --- 0.22653 0.23246 0.23311 0.24028 0.24094 Eigenvalues --- 0.24305 0.24651 0.24766 0.25012 0.25070 Eigenvalues --- 0.25126 0.25949 0.26570 0.27467 0.27901 Eigenvalues --- 0.29016 0.29649 0.30121 0.30589 0.32165 Eigenvalues --- 0.33389 0.33654 0.34025 0.34789 0.34976 Eigenvalues --- 0.35035 0.35067 0.35308 0.35436 0.35829 Eigenvalues --- 0.35934 0.35947 0.35988 0.36061 0.36103 Eigenvalues --- 0.36180 0.36424 0.36549 0.36588 0.36738 Eigenvalues --- 0.37519 0.41640 0.42442 0.43028 0.43343 Eigenvalues --- 0.43682 0.44872 0.46156 0.46680 0.47167 Eigenvalues --- 0.47420 0.47479 0.48194 0.48339 0.48662 Eigenvalues --- 0.48703 0.50230 0.50572 0.50916 0.52803 Eigenvalues --- 0.53667 0.53887 0.56365 0.57422 0.61945 Eigenvalues --- 0.64265 0.65628 1.28382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.53592071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50288410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 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0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.514617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570502 2.601821 2 9 0 -3.556457 -0.945765 1.733655 3 9 0 -6.924674 -0.955654 -1.506392 4 8 0 -0.782367 0.315552 -1.214379 5 7 0 -2.183192 1.986167 0.810105 6 7 0 1.563177 -1.044157 0.236812 7 7 0 -1.974623 2.727571 -0.298776 8 7 0 -3.796980 3.457332 0.804349 9 7 0 8.658707 0.774861 -1.744833 10 6 0 -1.502786 -0.184661 -0.115628 11 6 0 -0.864156 -1.546701 0.272598 12 6 0 -1.375820 0.813209 1.054997 13 6 0 -2.968341 -0.395537 -0.486549 14 6 0 -0.773671 -2.474244 -0.935801 15 6 0 0.491474 -1.365343 0.888589 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407584 -0.220031 -1.795905 18 6 0 2.655856 -0.935371 1.065365 19 6 0 -5.260857 -0.963158 0.138689 20 6 0 -4.734910 -0.405253 -2.157413 21 6 0 -3.278570 2.424589 1.443636 22 6 0 2.396176 -1.184057 2.385799 23 6 0 -5.638403 -0.773933 -1.178609 24 6 0 3.952386 -0.572936 0.483674 25 6 0 -2.967413 3.596912 -0.254023 26 6 0 5.120582 -0.540739 1.252547 27 6 0 4.028793 -0.250304 -0.875042 28 6 0 6.331267 -0.193753 0.685552 29 6 0 5.234918 0.097359 -1.453367 30 6 0 6.394921 0.127957 -0.674331 31 6 0 7.643811 0.485034 -1.264970 32 1 0 -1.519384 -1.987159 1.024908 33 1 0 -0.332473 1.112526 1.137388 34 1 0 -1.699291 0.378646 1.995723 35 1 0 -0.097709 -2.051120 -1.674388 36 1 0 -1.754209 -2.608772 -1.389379 37 1 0 -0.395087 -3.448615 -0.632407 38 1 0 -1.020620 1.253169 -1.304463 39 1 0 -2.679143 0.062832 -2.540884 40 1 0 -5.972219 -1.247831 0.898220 41 1 0 -5.068744 -0.268230 -3.174903 42 1 0 -3.646983 1.972236 2.349095 43 1 0 3.070680 -1.162165 3.224197 44 1 0 -3.088514 4.355636 -1.008767 45 1 0 5.089011 -0.794040 2.302686 46 1 0 3.126118 -0.275714 -1.466816 47 1 0 7.228937 -0.172619 1.286117 48 1 0 5.285623 0.346049 -2.503503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522098 4.239977 6.279265 0.000000 5 N 4.942332 3.366753 6.041698 2.975198 0.000000 6 N 2.557715 5.334873 8.665461 3.075117 4.852506 7 N 5.854571 4.486242 6.287089 2.842119 1.350110 8 N 7.009101 4.506520 5.881874 4.799368 2.183728 9 N 9.329630 12.816812 15.680985 9.467113 11.204542 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544992 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823169 14 C 3.953964 4.148029 6.361331 2.803685 4.993016 15 C 1.743805 4.156432 7.804039 2.978348 4.288662 16 C 5.208518 1.352435 3.580241 3.719489 3.281721 17 C 6.196503 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248164 9.919723 4.310849 5.658350 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350029 4.101380 2.349858 4.126920 4.586536 21 C 5.786236 3.394203 5.781244 4.212376 1.339189 22 C 1.710787 5.992989 10.103444 5.031228 5.788242 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621298 11.064234 5.107905 6.655891 25 C 6.973530 4.993371 6.160699 4.057589 2.083716 26 C 4.694501 8.699800 12.364146 6.454748 7.741197 27 C 4.962213 8.051397 10.994297 4.856193 6.813977 28 C 6.065377 9.971515 13.457529 7.380577 8.789970 29 C 6.276755 9.409224 12.205217 6.025981 7.982435 30 C 6.749416 10.294717 13.389479 7.200022 8.901715 31 C 8.172472 11.682677 14.641538 8.428035 10.155262 32 H 2.789562 2.395098 6.057116 3.295464 4.034117 33 H 3.240568 3.871197 7.397571 2.523566 2.072565 34 H 3.183485 2.296041 6.430380 3.339085 2.055231 35 H 4.384617 4.979910 6.916337 2.506293 5.178961 36 H 4.821522 3.970773 5.429567 3.086547 5.112262 37 H 3.909515 4.675123 7.043735 3.828529 5.900425 38 H 5.132726 4.527244 6.306943 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328355 3.895421 40 H 6.936101 2.573928 2.602825 5.817371 4.982292 41 H 8.297625 5.180735 2.588621 4.749471 5.411932 42 H 5.647359 2.983569 5.846416 4.863020 2.123997 43 H 2.443171 6.796138 11.060209 6.060577 6.583541 44 H 7.927236 5.987044 6.570659 4.656486 3.121263 45 H 4.424296 8.665503 12.604120 6.933544 7.927313 46 H 4.889413 7.439677 10.073843 3.961007 6.203971 47 H 6.763422 10.822327 14.447697 8.406652 9.668253 48 H 7.096962 9.889624 12.319903 6.203489 8.333858 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022591 2.251759 0.000000 9 N 7.588299 10.907423 12.993772 0.000000 10 C 3.203604 2.955887 4.401567 10.335905 0.000000 11 C 2.479067 4.452977 5.824479 10.007227 1.553616 12 C 3.571686 2.419928 3.593915 10.417882 1.543447 13 C 4.634502 3.282764 4.147006 11.753355 1.526402 14 C 2.980106 5.376521 6.881287 10.009044 2.538993 15 C 1.294806 4.923761 6.454156 8.844155 2.525774 16 C 5.503391 4.074000 4.243041 12.870094 2.558148 17 C 5.433193 3.603211 4.520613 12.107345 2.540244 18 C 1.375602 6.059650 7.810445 6.845168 4.387780 19 C 6.825221 4.961068 4.703910 14.153538 3.846275 20 C 6.768044 4.570372 4.956945 13.451835 3.829383 21 C 6.077099 2.197288 1.320604 12.465413 3.520354 22 C 2.309027 6.450710 7.899282 7.753630 4.738970 23 C 7.344330 5.143726 5.022605 14.391897 4.310510 24 C 2.447715 6.828984 8.740628 5.378872 5.501711 25 C 6.504359 1.320374 1.351967 12.056249 4.057657 26 C 3.733668 7.964320 9.783066 4.820105 6.772570 27 C 2.818809 6.726130 8.820977 4.821162 5.583851 28 C 4.864076 8.859506 10.766890 3.501709 7.874919 29 C 4.200172 7.760708 9.897570 3.502326 6.875008 30 C 5.054680 8.772019 10.823405 2.586346 7.923614 31 C 6.447316 9.923547 12.000348 1.159432 9.242820 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009287 2.714332 4.196646 9.447885 2.149971 34 H 3.970117 3.295145 3.911263 11.019840 2.194021 35 H 2.724923 5.315168 7.083204 9.201410 2.808495 36 H 4.012178 5.451106 6.766312 10.954640 2.749904 37 H 3.220522 6.383692 7.831299 10.052185 3.485320 38 H 3.785398 2.023708 4.124755 9.701137 1.926958 39 H 5.190212 3.553059 4.895178 11.388043 2.706831 40 H 7.567109 5.763454 5.184499 15.004700 4.704684 41 H 7.498282 5.178853 5.597467 13.841100 4.699171 42 H 6.380135 3.221574 2.148080 13.023976 3.914669 43 H 3.348277 7.279868 8.623235 7.724595 5.746872 44 H 7.235154 2.096529 2.143890 12.302883 4.891474 45 H 4.094130 8.310492 9.963936 5.620194 7.047792 46 H 2.436316 6.033374 8.186764 5.638310 4.822940 47 H 5.827646 9.778983 11.618068 3.482617 8.843530 48 H 4.826863 7.952587 10.154587 3.483842 7.215684 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844043 4.482840 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394548 5.859304 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855178 5.814931 20 C 4.710690 4.804968 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431467 5.994565 5.374467 22 C 3.902165 4.470801 6.135975 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496034 24 C 4.918520 5.535124 6.990655 5.288241 3.573483 25 C 5.581915 3.463481 3.999215 6.491246 6.155765 26 C 6.147304 6.638934 8.275036 6.577958 4.716045 27 C 5.190248 5.836605 7.009415 5.292756 4.106865 28 C 7.333151 7.781366 9.375353 7.636070 5.959617 29 C 6.548327 7.106771 8.274729 6.556231 5.488581 30 C 7.509684 7.990280 9.379765 7.630762 6.286761 31 C 8.881304 9.318997 10.677037 8.928588 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193994 3.011095 35 H 2.152355 4.157823 3.520290 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884033 40 H 5.154905 5.039777 3.415740 5.647356 6.464768 41 H 5.585545 5.718326 3.413964 5.322380 6.973639 42 H 4.943569 2.859407 3.756032 6.230380 5.513559 43 H 4.933836 5.327185 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781296 7.211871 7.010412 45 H 6.334663 6.777465 8.535781 6.905210 4.843904 46 H 4.534672 5.273779 6.173954 4.508200 3.698185 47 H 8.271243 8.664129 10.352609 8.618360 6.853760 48 H 7.007783 7.566769 8.529125 6.864895 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183931 6.830068 4.136325 4.805880 22 C 6.629359 7.218007 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884232 7.712988 1.466531 9.227954 9.081441 25 C 4.524543 4.140073 7.341902 5.119410 4.771191 26 C 9.088654 9.062314 2.503127 10.449565 10.429617 27 C 8.083613 7.493238 2.473752 9.371949 8.858385 28 C 10.279476 10.050052 3.768673 11.630494 11.427487 29 C 9.398929 8.655109 3.749947 10.668676 10.007286 30 C 10.423454 9.872595 4.258852 11.734936 11.240863 31 C 11.765863 11.086584 5.685746 13.061317 12.442741 32 H 2.761966 3.826882 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623421 5.440114 5.704456 34 H 2.948089 4.201561 4.643222 4.234828 5.203654 35 H 4.563077 3.784565 4.041443 5.579338 4.944272 36 H 3.389060 2.933428 5.317397 4.164087 3.785492 37 H 4.564713 4.566467 4.301986 5.517953 5.515592 38 H 3.951069 2.847706 4.891039 4.997440 4.156181 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695143 7.058889 4.013355 5.210052 43 H 7.541533 8.249664 2.209994 8.886759 9.511145 44 H 5.392499 4.653828 8.080505 5.858780 5.166824 45 H 9.207563 9.450929 2.733346 10.575030 10.795975 46 H 7.326676 6.542222 2.658614 8.566889 7.892368 47 H 11.205717 11.074145 4.641507 12.567279 12.451733 48 H 9.739394 8.740309 4.614599 10.950957 10.054617 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761882 8.799299 0.000000 24 C 7.886280 2.532457 9.735852 0.000000 25 C 2.086434 7.654699 5.205126 8.112672 0.000000 26 C 8.909290 3.020018 11.032708 1.398887 9.208994 27 C 8.119660 3.764361 9.686125 1.398585 8.008348 28 C 9.988962 4.399600 12.127848 2.417356 10.085504 29 C 9.289139 4.943650 10.911634 2.417915 8.997974 30 C 10.165468 5.203436 12.077607 2.792527 9.993178 31 C 11.419143 6.606940 13.342026 4.219440 11.104228 32 H 4.767975 4.222393 4.826357 5.677431 5.908833 33 H 3.239565 3.778670 6.088962 4.650607 3.879576 34 H 2.642878 4.400801 5.188585 5.927331 4.126346 35 H 6.314422 4.843179 5.707564 4.821362 6.492527 36 H 5.973640 5.788565 4.300932 6.341781 6.424283 37 H 6.864325 4.693500 5.911397 5.330637 7.509959 38 H 3.744678 5.588613 5.044690 5.591322 3.222819 39 H 4.670504 7.182326 3.363508 7.316374 4.219307 40 H 4.586926 8.499824 2.156208 9.956160 5.816190 41 H 5.637988 9.353351 2.136689 9.739549 5.280763 42 H 1.077129 6.817866 4.894066 8.228493 3.142867 43 H 7.506543 1.076265 9.766450 2.938547 8.438329 44 H 3.127194 8.502535 5.730903 8.723100 1.077017 45 H 9.006328 2.722202 11.278175 2.156295 9.524872 46 H 7.535409 4.024990 8.783400 2.139035 7.321149 47 H 10.824879 5.058447 13.115063 3.397051 10.979387 48 H 9.656378 5.881786 11.060924 3.397835 9.151004 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490504 8.366442 33 H 5.699329 4.992777 6.805582 6.224019 7.036301 34 H 6.921579 6.437998 8.156841 7.749748 8.526917 35 H 6.170799 4.572736 7.095834 5.753410 6.921181 36 H 7.649790 6.266581 8.689797 7.495008 8.626083 37 H 6.513939 5.464319 7.587818 6.704093 7.674493 38 H 6.889903 5.285963 7.752675 6.363161 7.526846 39 H 8.694258 6.918778 9.574090 7.988507 9.264281 40 H 11.120961 10.205869 12.350388 11.529936 12.542403 41 H 11.113008 9.383755 12.036150 10.452884 11.739908 42 H 9.186275 8.616976 10.345257 9.841851 10.648113 43 H 2.911301 4.307346 4.244286 5.305651 5.283325 44 H 9.822285 8.478716 10.597166 9.360027 10.388487 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353812 3.321062 0.000000 34 H 9.896312 2.563568 1.772995 0.000000 35 H 8.156644 3.051466 4.239087 4.683859 0.000000 36 H 9.894943 2.504062 4.717409 4.515152 1.770931 37 H 8.972046 2.479232 4.892863 4.822441 1.768374 38 H 8.698503 4.021748 2.540859 3.480892 3.450642 39 H 10.410072 4.273450 4.487583 4.651951 3.447232 40 H 13.895269 4.515573 6.118433 4.701899 6.463239 41 H 12.877279 5.761171 6.552451 6.205404 5.490121 42 H 11.948023 4.685825 3.632259 2.541240 6.706202 43 H 6.616601 5.156178 4.594610 5.160996 5.901277 44 H 11.411836 6.843175 4.766498 5.174297 7.101724 45 H 4.570689 6.835725 5.863907 6.895685 6.655782 46 H 4.585742 5.542420 4.546531 5.975110 3.686220 47 H 2.666959 8.938339 7.671286 8.973332 8.122382 48 H 2.667270 8.012594 6.738440 8.308617 5.950976 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052693 4.603200 2.386700 0.000000 40 H 4.987673 6.187946 5.968681 4.938585 0.000000 41 H 4.433100 6.198564 4.711742 2.494349 4.285583 42 H 6.208414 6.989263 4.556679 5.338017 4.228545 43 H 6.830616 5.666815 6.563638 8.233908 9.337641 44 H 7.101282 8.264534 3.740177 4.576366 6.584163 45 H 7.984627 6.762904 7.384455 9.194488 11.159269 46 H 5.409875 4.812736 4.422587 5.913484 9.450828 47 H 9.684526 8.516961 8.763513 10.624096 13.250550 48 H 7.715665 7.083145 6.482998 7.969888 11.868074 41 42 43 44 45 41 H 0.000000 42 H 6.128266 0.000000 43 H 10.392201 7.464400 0.000000 44 H 5.476640 4.155445 9.289768 0.000000 45 H 11.552508 9.163625 2.249080 10.215518 0.000000 46 H 8.370985 8.092549 4.774355 7.764075 4.281443 47 H 13.082156 11.136245 4.693235 11.498756 2.449256 48 H 10.394279 10.294835 6.323545 9.404105 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898406 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253003952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854794987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000717 -0.000003297 -0.000002126 2 9 0.000000382 -0.000003504 -0.000001036 3 9 0.000000099 -0.000000205 -0.000000699 4 8 -0.000000132 0.000001304 0.000000565 5 7 -0.000000537 -0.000001859 0.000002982 6 7 0.000000547 0.000000206 -0.000001532 7 7 -0.000001114 -0.000000364 0.000004152 8 7 -0.000001200 -0.000002178 0.000004858 9 7 -0.000000395 0.000005259 0.000000595 10 6 0.000000041 -0.000000331 0.000000026 11 6 0.000000460 -0.000000644 -0.000001989 12 6 -0.000000256 -0.000001767 0.000001363 13 6 0.000000050 -0.000000349 -0.000000159 14 6 0.000000685 0.000000995 -0.000003173 15 6 0.000000300 -0.000001104 -0.000001577 16 6 0.000000193 -0.000001940 -0.000000519 17 6 -0.000000038 0.000001346 0.000000095 18 6 0.000000323 -0.000000584 -0.000001173 19 6 0.000000348 -0.000001880 -0.000000851 20 6 -0.000000158 0.000001397 -0.000000116 21 6 -0.000000490 -0.000003139 0.000003680 22 6 0.000000565 -0.000002495 -0.000001746 23 6 0.000000266 -0.000000221 -0.000000431 24 6 0.000000066 0.000000611 -0.000000944 25 6 -0.000001256 -0.000000459 0.000005410 26 6 0.000000257 -0.000000085 -0.000000931 27 6 0.000000023 0.000002528 -0.000000462 28 6 0.000000173 0.000001149 -0.000000680 29 6 -0.000000122 0.000003734 -0.000000112 30 6 -0.000000158 0.000003013 -0.000000050 31 6 -0.000000327 0.000004120 0.000000255 32 1 0.000000669 -0.000001896 -0.000002488 33 1 -0.000000308 -0.000001693 0.000001722 34 1 -0.000000026 -0.000003300 0.000000781 35 1 0.000000536 0.000002279 -0.000002696 36 1 0.000000706 0.000001333 -0.000003324 37 1 0.000001048 0.000000728 -0.000004555 38 1 -0.000000581 0.000001454 0.000001933 39 1 -0.000000228 0.000002610 0.000000381 40 1 0.000000448 -0.000003173 -0.000001169 41 1 -0.000000151 0.000002698 0.000000109 42 1 -0.000000535 -0.000004454 0.000003142 43 1 0.000000545 -0.000003431 -0.000001718 44 1 -0.000001521 0.000000351 0.000006332 45 1 0.000000381 -0.000001533 -0.000001295 46 1 -0.000000052 0.000003040 -0.000000477 47 1 0.000000089 0.000000569 -0.000000617 48 1 -0.000000330 0.000005158 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001892 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 0.000000050 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= 2.36D-11 DEPred=-2.51D-11 R=-9.40D-01 Trust test=-9.40D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00124 0.00246 0.00323 0.00387 0.00646 Eigenvalues --- 0.00807 0.01000 0.01412 0.01533 0.01594 Eigenvalues --- 0.01744 0.01884 0.01967 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02258 0.02285 0.02298 Eigenvalues --- 0.02311 0.02320 0.02323 0.02334 0.02496 Eigenvalues --- 0.02532 0.02567 0.03232 0.03538 0.04121 Eigenvalues --- 0.04955 0.05201 0.05299 0.05555 0.05674 Eigenvalues --- 0.05756 0.05935 0.05997 0.06395 0.06560 Eigenvalues --- 0.07599 0.08169 0.08667 0.09274 0.12474 Eigenvalues --- 0.14838 0.15504 0.15615 0.15918 0.15989 Eigenvalues --- 0.16000 0.16003 0.16004 0.16013 0.16018 Eigenvalues --- 0.16034 0.16078 0.16117 0.16878 0.17216 Eigenvalues --- 0.18039 0.19923 0.20887 0.22032 0.22190 Eigenvalues --- 0.22679 0.23198 0.23282 0.23951 0.24103 Eigenvalues --- 0.24298 0.24644 0.24753 0.25014 0.25071 Eigenvalues --- 0.25137 0.25926 0.26664 0.27466 0.27925 Eigenvalues --- 0.29014 0.29627 0.30119 0.30535 0.32219 Eigenvalues --- 0.33364 0.33681 0.34060 0.34821 0.34977 Eigenvalues --- 0.35043 0.35074 0.35315 0.35455 0.35827 Eigenvalues --- 0.35934 0.35949 0.35981 0.36062 0.36104 Eigenvalues --- 0.36181 0.36428 0.36554 0.36586 0.36748 Eigenvalues --- 0.37490 0.41632 0.42440 0.43029 0.43419 Eigenvalues --- 0.43670 0.44831 0.46142 0.46671 0.47178 Eigenvalues --- 0.47439 0.47449 0.48171 0.48340 0.48676 Eigenvalues --- 0.48701 0.50189 0.50548 0.50943 0.52784 Eigenvalues --- 0.53691 0.53889 0.56464 0.57373 0.61978 Eigenvalues --- 0.64534 0.65608 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.62199297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54584 0.45416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 -0.00000 0.00000 2.04023 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.719423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570516 2.601824 2 9 0 -3.556455 -0.945747 1.733662 3 9 0 -6.924677 -0.955653 -1.506381 4 8 0 -0.782366 0.315537 -1.214388 5 7 0 -2.183182 1.986170 0.810089 6 7 0 1.563174 -1.044159 0.236817 7 7 0 -1.974614 2.727566 -0.298798 8 7 0 -3.796964 3.457341 0.804329 9 7 0 8.658694 0.774895 -1.744827 10 6 0 -1.502784 -0.184666 -0.115631 11 6 0 -0.864158 -1.546706 0.272603 12 6 0 -1.375813 0.813211 1.054987 13 6 0 -2.968340 -0.395541 -0.486548 14 6 0 -0.773675 -2.474257 -0.935790 15 6 0 0.491472 -1.365349 0.888594 16 6 0 -3.929329 -0.768451 0.445790 17 6 0 -3.407585 -0.220045 -1.795905 18 6 0 2.655854 -0.935377 1.065368 19 6 0 -5.260858 -0.963148 0.138698 20 6 0 -4.734912 -0.405265 -2.157409 21 6 0 -3.278555 2.424601 1.443621 22 6 0 2.396176 -1.184070 2.385802 23 6 0 -5.638404 -0.773934 -1.178601 24 6 0 3.952382 -0.572936 0.483678 25 6 0 -2.967399 3.596912 -0.254046 26 6 0 5.120587 -0.540783 1.252539 27 6 0 4.028779 -0.250253 -0.875026 28 6 0 6.331269 -0.193788 0.685546 29 6 0 5.234901 0.097419 -1.453351 30 6 0 6.394913 0.127974 -0.674326 31 6 0 7.643801 0.485060 -1.264964 32 1 0 -1.519388 -1.987158 1.024915 33 1 0 -0.332464 1.112525 1.137374 34 1 0 -1.699284 0.378654 1.995716 35 1 0 -0.097711 -2.051140 -1.674379 36 1 0 -1.754214 -2.608784 -1.389369 37 1 0 -0.395096 -3.448627 -0.632391 38 1 0 -1.020617 1.253152 -1.304478 39 1 0 -2.679144 0.062809 -2.540888 40 1 0 -5.972220 -1.247812 0.898233 41 1 0 -5.068747 -0.268251 -3.174901 42 1 0 -3.646966 1.972254 2.349084 43 1 0 3.070681 -1.162179 3.224199 44 1 0 -3.088500 4.355630 -1.008795 45 1 0 5.089024 -0.794127 2.302668 46 1 0 3.126097 -0.275631 -1.466792 47 1 0 7.228946 -0.172689 1.286102 48 1 0 5.285598 0.346149 -2.503477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522106 4.239976 6.279265 0.000000 5 N 4.942345 3.366749 6.041699 2.975198 0.000000 6 N 2.557715 5.334869 8.665459 3.075114 4.852496 7 N 5.854585 4.486239 6.287088 2.842120 1.350110 8 N 7.009113 4.506516 5.881878 4.799370 2.183729 9 N 9.329629 12.816800 15.680979 9.467101 11.204511 10 C 3.788362 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545004 2.882660 6.362340 2.397899 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953959 4.148033 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978350 4.288661 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196506 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248160 9.919722 4.310850 5.658345 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586539 21 C 5.786247 3.394200 5.781248 4.212377 1.339189 22 C 1.710787 5.992988 10.103443 5.031234 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621291 11.064232 5.107901 6.655878 25 C 6.973544 4.993367 6.160701 4.057592 2.083716 26 C 4.694502 8.699800 12.364147 6.454755 7.741207 27 C 4.962211 8.051381 10.994289 4.856171 6.813931 28 C 6.065377 9.971513 13.457529 7.380580 8.789972 29 C 6.276754 9.409207 12.205209 6.025959 7.982387 30 C 6.749415 10.294707 13.389475 7.200012 8.901690 31 C 8.172471 11.682666 14.641533 8.428024 10.155233 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240583 3.871196 7.397572 2.523566 2.072565 34 H 3.183495 2.296039 6.430381 3.339085 2.055231 35 H 4.384613 4.979913 6.916341 2.506292 5.178961 36 H 4.821518 3.970779 5.429569 3.086544 5.112262 37 H 3.909505 4.675126 7.043736 3.828528 5.900425 38 H 5.132738 4.527242 6.306941 0.971598 2.521957 39 H 6.389904 4.478686 4.486872 2.328356 3.895426 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411935 42 H 5.647367 2.983567 5.846421 4.863022 2.123997 43 H 2.443171 6.796137 11.060209 6.060583 6.583548 44 H 7.927250 5.987040 6.570660 4.656488 3.121263 45 H 4.424297 8.665510 12.604125 6.933560 7.927347 46 H 4.889410 7.439654 10.073830 3.960968 6.203900 47 H 6.763423 10.822329 14.447700 8.406660 9.668268 48 H 7.096960 9.889603 12.319891 6.203457 8.333791 6 7 8 9 10 6 N 0.000000 7 N 5.198917 0.000000 8 N 7.022581 2.251759 0.000000 9 N 7.588299 10.907391 12.993734 0.000000 10 C 3.203599 2.955887 4.401568 10.335893 0.000000 11 C 2.479067 4.452977 5.824480 10.007226 1.553615 12 C 3.571676 2.419928 3.593915 10.417858 1.543447 13 C 4.634499 3.282763 4.147009 11.753345 1.526402 14 C 2.980110 5.376521 6.881290 10.009052 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073998 4.243041 12.870084 2.558148 17 C 5.433191 3.603213 4.520620 12.107337 2.540244 18 C 1.375602 6.059648 7.810440 6.845167 4.387778 19 C 6.825218 4.961065 4.703911 14.153529 3.846275 20 C 6.768042 4.570374 4.956952 13.451829 3.829383 21 C 6.077089 2.197288 1.320604 12.465378 3.520355 22 C 2.309027 6.450719 7.899287 7.753629 4.738973 23 C 7.344328 5.143725 5.022609 14.391891 4.310510 24 C 2.447715 6.828973 8.740613 5.378871 5.501706 25 C 6.504351 1.320374 1.351967 12.056213 4.057658 26 C 3.733667 7.964335 9.783077 4.820105 6.772574 27 C 2.818810 6.726081 8.820926 4.821162 5.583831 28 C 4.864074 8.859511 10.766892 3.501709 7.874920 29 C 4.200172 7.760656 9.897514 3.502326 6.874989 30 C 5.054679 8.771994 10.823376 2.586346 7.923604 31 C 6.447315 9.923518 12.000313 1.159432 9.242809 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009274 2.714333 4.196646 9.447857 2.149971 34 H 3.970108 3.295145 3.911263 11.019817 2.194021 35 H 2.724926 5.315168 7.083207 9.201417 2.808496 36 H 4.012181 5.451105 6.766314 10.954647 2.749904 37 H 3.220529 6.383692 7.831301 10.052202 3.485320 38 H 3.785394 2.023709 4.124757 9.701119 1.926958 39 H 5.190210 3.553063 4.895186 11.388036 2.706831 40 H 7.567107 5.763450 5.184498 15.004691 4.704684 41 H 7.498281 5.178855 5.597476 13.841095 4.699171 42 H 6.380124 3.221573 2.148081 13.023942 3.914670 43 H 3.348277 7.279878 8.623241 7.724595 5.746876 44 H 7.235147 2.096529 2.143890 12.302845 4.891475 45 H 4.094127 8.310531 9.963974 5.620195 7.047805 46 H 2.436318 6.033295 8.186687 5.638310 4.822909 47 H 5.827644 9.779003 11.618086 3.482617 8.843535 48 H 4.826863 7.952512 10.154508 3.483841 7.215658 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870411 18 C 3.659602 4.394543 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814930 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431470 5.994566 5.374465 22 C 3.902165 4.470805 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535112 6.990652 5.288245 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147303 6.638941 8.275039 6.577951 4.716044 27 C 5.190248 5.836568 7.009401 5.292774 4.106864 28 C 7.333150 7.781366 9.375353 7.636066 5.959616 29 C 6.548327 7.106734 8.274714 6.556248 5.488581 30 C 7.509683 7.990260 9.379757 7.630769 6.286760 31 C 8.881303 9.318975 10.677028 8.928595 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585544 5.718328 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756035 6.230382 5.513556 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334660 6.777489 8.535791 6.905193 4.843902 46 H 4.534673 5.273722 6.173931 4.508231 3.698186 47 H 8.271242 8.664139 10.352613 8.618351 6.853759 48 H 7.007783 7.566718 8.529104 6.864920 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742691 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183937 6.830061 4.136326 4.805886 22 C 6.629359 7.218010 1.368512 7.983010 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712986 1.466531 9.227951 9.081440 25 C 4.524541 4.140078 7.341898 5.119409 4.771196 26 C 9.088656 9.062318 2.503127 10.449566 10.429620 27 C 8.083599 7.493226 2.473752 9.371937 8.858375 28 C 10.279475 10.050053 3.768673 11.630493 11.427488 29 C 9.398914 8.655097 3.749946 10.668664 10.007276 30 C 10.423446 9.872589 4.258851 11.734929 11.240858 31 C 11.765853 11.086577 5.685745 13.061309 12.442736 32 H 2.761965 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623414 5.440114 5.704457 34 H 2.948088 4.201562 4.643215 4.234827 5.203655 35 H 4.563080 3.784566 4.041443 5.579342 4.944275 36 H 3.389065 2.933425 5.317398 4.164091 3.785491 37 H 4.564715 4.566465 4.301989 5.517955 5.515591 38 H 3.951067 2.847705 4.891040 4.997438 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348690 4.695148 7.058880 4.013358 5.210059 43 H 7.541533 8.249667 2.209994 8.886759 9.511147 44 H 5.392497 4.653832 8.080502 5.858778 5.166828 45 H 9.207570 9.450939 2.733346 10.575036 10.795982 46 H 7.326656 6.542202 2.658614 8.566872 7.892352 47 H 11.205720 11.074150 4.641507 12.567282 12.451738 48 H 9.739374 8.740290 4.614599 10.950940 10.054602 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761886 8.799299 0.000000 24 C 7.886265 2.532456 9.735849 0.000000 25 C 2.086434 7.654706 5.205128 8.112660 0.000000 26 C 8.909298 3.020019 11.032710 1.398886 9.209009 27 C 8.119612 3.764360 9.686115 1.398585 8.008296 28 C 9.988962 4.399600 12.127848 2.417355 10.085508 29 C 9.289088 4.943649 10.911623 2.417915 8.997918 30 C 10.165440 5.203435 12.077602 2.792527 9.993151 31 C 11.419111 6.606939 13.342020 4.219440 11.104195 32 H 4.767976 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778676 6.088963 4.650592 3.879577 34 H 2.642878 4.400803 5.188585 5.927319 4.126346 35 H 6.314423 4.843176 5.707568 4.821364 6.492530 36 H 5.973643 5.788563 4.300934 6.341784 6.424285 37 H 6.864326 4.693496 5.911397 5.330645 7.509961 38 H 3.744679 5.588622 5.044688 5.591317 3.222821 39 H 4.670510 7.182329 3.363508 7.316373 4.219315 40 H 4.586926 8.499822 2.156208 9.956156 5.816188 41 H 5.637995 9.353353 2.136689 9.739548 5.280770 42 H 1.077129 6.817866 4.894071 8.228477 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438339 44 H 3.127194 8.502543 5.730905 8.723089 1.077017 45 H 9.006361 2.722204 11.278181 2.156294 9.524913 46 H 7.535338 4.024987 8.783385 2.139035 7.321068 47 H 10.824893 5.058448 13.115066 3.397051 10.979408 48 H 9.656307 5.881784 11.060910 3.397835 9.150922 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366442 33 H 5.699338 4.992731 6.805582 6.223974 7.036278 34 H 6.921583 6.437964 8.156839 7.749715 8.526898 35 H 6.170791 4.572754 7.095829 5.753427 6.921186 36 H 7.649784 6.266596 8.689794 7.495022 8.626088 37 H 6.513929 5.464351 7.587814 6.704124 7.674507 38 H 6.889915 5.285930 7.752681 6.363128 7.526833 39 H 8.694263 6.918766 9.574093 7.988495 9.264276 40 H 11.120961 10.205858 12.350386 11.529924 12.542396 41 H 11.113011 9.383747 12.036152 10.452876 11.739905 42 H 9.186281 8.616930 10.345254 9.841803 10.648085 43 H 2.911304 4.307344 4.244287 5.305649 5.283324 44 H 9.822302 8.478662 10.597172 9.359969 10.388459 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353786 3.321064 0.000000 34 H 9.896291 2.563569 1.772995 0.000000 35 H 8.156650 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972062 2.479232 4.892862 4.822441 1.768374 38 H 8.698486 4.021748 2.540861 3.480893 3.450642 39 H 10.410066 4.273447 4.487585 4.651952 3.447232 40 H 13.895261 4.515572 6.118433 4.701898 6.463244 41 H 12.877274 5.761167 6.552452 6.205405 5.490123 42 H 11.947992 4.685825 3.632258 2.541239 6.706204 43 H 6.616600 5.156178 4.594618 5.160998 5.901274 44 H 11.411802 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835721 5.863938 6.895706 6.655765 46 H 4.585742 5.542423 4.546460 5.975060 3.686254 47 H 2.666959 8.938337 7.671299 8.973339 8.122372 48 H 2.667270 8.012597 6.738380 8.308572 5.951002 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052687 4.603197 2.386700 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208418 6.989264 4.556680 5.338023 4.228546 43 H 6.830614 5.666810 6.563648 8.233912 9.337639 44 H 7.101283 8.264535 3.740179 4.576374 6.584160 45 H 7.984612 6.762877 7.384482 9.194499 11.159273 46 H 5.409901 4.812788 4.422529 5.913463 9.450812 47 H 9.684517 8.516948 8.763528 10.624103 13.250551 48 H 7.715687 7.083190 6.482948 7.969868 11.868058 41 42 43 44 45 41 H 0.000000 42 H 6.128273 0.000000 43 H 10.392203 7.464401 0.000000 44 H 5.476647 4.155445 9.289778 0.000000 45 H 11.552516 9.163654 2.249086 10.215562 0.000000 46 H 8.370971 8.092483 4.774352 7.763991 4.281442 47 H 13.082161 11.136255 4.693238 11.498780 2.449257 48 H 10.394266 10.294770 6.323542 9.404017 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898400 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256575880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858366938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000655 -0.000003325 -0.000002067 2 9 0.000000397 -0.000003539 -0.000000883 3 9 0.000000185 -0.000000195 -0.000000675 4 8 -0.000000230 0.000001393 0.000000623 5 7 -0.000000721 -0.000001795 0.000003080 6 7 0.000000270 0.000000164 -0.000001408 7 7 -0.000000889 -0.000000213 0.000003958 8 7 -0.000001116 -0.000002425 0.000005245 9 7 -0.000000424 0.000005197 0.000000595 10 6 0.000000040 -0.000000335 -0.000000013 11 6 0.000000491 -0.000000663 -0.000001923 12 6 -0.000000194 -0.000001933 0.000001360 13 6 0.000000066 -0.000000295 -0.000000224 14 6 0.000000710 0.000001033 -0.000003209 15 6 0.000000539 -0.000001034 -0.000001779 16 6 0.000000257 -0.000001888 -0.000000658 17 6 -0.000000092 0.000001345 0.000000088 18 6 0.000000304 -0.000000599 -0.000001401 19 6 0.000000285 -0.000001915 -0.000000794 20 6 -0.000000037 0.000001413 -0.000000077 21 6 -0.000000741 -0.000003036 0.000003694 22 6 0.000000511 -0.000002502 -0.000001571 23 6 0.000000117 -0.000000222 -0.000000567 24 6 0.000000271 0.000000636 -0.000000916 25 6 -0.000001192 -0.000000616 0.000005231 26 6 0.000000211 -0.000000049 -0.000000951 27 6 -0.000000033 0.000002493 -0.000000495 28 6 0.000000049 0.000001109 -0.000000506 29 6 -0.000000196 0.000003682 -0.000000130 30 6 -0.000000125 0.000003010 -0.000000157 31 6 -0.000000223 0.000004232 0.000000240 32 1 0.000000688 -0.000001909 -0.000002479 33 1 -0.000000317 -0.000001667 0.000001693 34 1 -0.000000016 -0.000003284 0.000000760 35 1 0.000000508 0.000002251 -0.000002657 36 1 0.000000725 0.000001328 -0.000003312 37 1 0.000001043 0.000000737 -0.000004561 38 1 -0.000000537 0.000001448 0.000001927 39 1 -0.000000236 0.000002608 0.000000417 40 1 0.000000433 -0.000003184 -0.000001149 41 1 -0.000000169 0.000002697 0.000000129 42 1 -0.000000488 -0.000004391 0.000003043 43 1 0.000000579 -0.000003421 -0.000001669 44 1 -0.000001524 0.000000391 0.000006304 45 1 0.000000390 -0.000001487 -0.000001326 46 1 -0.000000042 0.000003014 -0.000000461 47 1 0.000000129 0.000000601 -0.000000603 48 1 -0.000000315 0.000005138 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000022 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= 4.55D-12 DEPred=-1.72D-11 R=-2.64D-01 Trust test=-2.64D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00121 0.00236 0.00310 0.00361 0.00652 Eigenvalues --- 0.00804 0.00996 0.01404 0.01525 0.01593 Eigenvalues --- 0.01750 0.01884 0.01967 0.02121 0.02126 Eigenvalues --- 0.02180 0.02188 0.02203 0.02229 0.02238 Eigenvalues --- 0.02241 0.02252 0.02259 0.02285 0.02297 Eigenvalues --- 0.02309 0.02319 0.02323 0.02334 0.02493 Eigenvalues --- 0.02532 0.02567 0.03238 0.03543 0.04127 Eigenvalues --- 0.04956 0.05196 0.05314 0.05550 0.05677 Eigenvalues --- 0.05756 0.05922 0.06023 0.06415 0.06612 Eigenvalues --- 0.07603 0.08218 0.08658 0.09300 0.12450 Eigenvalues --- 0.15051 0.15504 0.15629 0.15937 0.15989 Eigenvalues --- 0.16000 0.16003 0.16004 0.16014 0.16019 Eigenvalues --- 0.16033 0.16087 0.16119 0.16870 0.17235 Eigenvalues --- 0.18091 0.19883 0.20788 0.22030 0.22201 Eigenvalues --- 0.22743 0.23224 0.23282 0.24015 0.24097 Eigenvalues --- 0.24400 0.24667 0.24768 0.25014 0.25068 Eigenvalues --- 0.25149 0.25921 0.26763 0.27501 0.28090 Eigenvalues --- 0.28992 0.29657 0.30098 0.30514 0.32345 Eigenvalues --- 0.33366 0.33687 0.34113 0.34803 0.34977 Eigenvalues --- 0.35043 0.35090 0.35303 0.35457 0.35840 Eigenvalues --- 0.35934 0.35950 0.35982 0.36062 0.36107 Eigenvalues --- 0.36190 0.36434 0.36552 0.36587 0.36755 Eigenvalues --- 0.37467 0.41667 0.42453 0.43028 0.43464 Eigenvalues --- 0.43721 0.44903 0.46189 0.46697 0.47138 Eigenvalues --- 0.47410 0.47484 0.48185 0.48386 0.48689 Eigenvalues --- 0.48813 0.50189 0.50498 0.51326 0.52964 Eigenvalues --- 0.53693 0.54031 0.56400 0.57345 0.62075 Eigenvalues --- 0.64311 0.65632 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.42243582D-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: 0.63408 0.36592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 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2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 -0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 0.00000 1.86519 A3 2.09288 0.00000 -0.00000 0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 -0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 -0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 -0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 -0.00000 0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 -0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 -0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 -0.00000 0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 -0.00000 -0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 -0.00000 0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 -0.00000 -0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 -0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 -0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 -0.00000 0.00000 1.92428 A58 2.10783 0.00000 -0.00000 0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 -0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 -0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 -0.00000 0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 -0.00000 0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 -0.00000 0.00000 2.12306 A68 2.15595 0.00000 -0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A71 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 -0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 0.00000 2.09063 A76 2.10029 0.00000 -0.00000 0.00000 -0.00000 2.10029 A77 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 0.00000 2.09045 A79 2.10088 0.00000 -0.00000 0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A82 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 -0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 -0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 -0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 -0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 -0.00000 0.00000 1.31515 D8 3.02634 -0.00000 -0.00000 0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 -0.00000 0.00000 0.00000 0.01482 D10 -1.01275 -0.00000 -0.00000 -0.00000 -0.00000 -1.01275 D11 1.06231 0.00000 -0.00000 0.00000 -0.00000 1.06231 D12 3.13015 -0.00000 -0.00000 -0.00000 -0.00000 3.13015 D13 1.96865 -0.00000 -0.00000 -0.00000 -0.00000 1.96865 D14 -2.23947 0.00000 -0.00000 0.00000 -0.00000 -2.23947 D15 -0.17163 -0.00000 -0.00000 -0.00000 -0.00000 -0.17163 D16 -0.02124 0.00000 -0.00000 0.00000 -0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 -0.00000 0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 0.00000 0.00000 -3.01556 D19 0.13193 -0.00000 0.00000 -0.00000 0.00000 0.13193 D20 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D21 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D23 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13845 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 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-0.00285 D96 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 -0.00000 0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 -0.00000 0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 -0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 -0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 -0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 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 0.000012 0.000004 NO Predicted change in Energy=-4.477842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570506 2.601824 2 9 0 -3.556456 -0.945755 1.733659 3 9 0 -6.924675 -0.955656 -1.506387 4 8 0 -0.782367 0.315545 -1.214383 5 7 0 -2.183189 1.986169 0.810096 6 7 0 1.563176 -1.044157 0.236815 7 7 0 -1.974621 2.727569 -0.298788 8 7 0 -3.796975 3.457336 0.804337 9 7 0 8.658702 0.774876 -1.744831 10 6 0 -1.502785 -0.184663 -0.115629 11 6 0 -0.864156 -1.546702 0.272602 12 6 0 -1.375818 0.813212 1.054992 13 6 0 -2.968340 -0.395539 -0.486549 14 6 0 -0.773673 -2.474250 -0.935794 15 6 0 0.491473 -1.365344 0.888592 16 6 0 -3.929329 -0.768455 0.445788 17 6 0 -3.407584 -0.220039 -1.795905 18 6 0 2.655856 -0.935373 1.065367 19 6 0 -5.260857 -0.963154 0.138693 20 6 0 -4.734911 -0.405261 -2.157412 21 6 0 -3.278565 2.424595 1.443627 22 6 0 2.396177 -1.184061 2.385801 23 6 0 -5.638403 -0.773935 -1.178605 24 6 0 3.952385 -0.572936 0.483676 25 6 0 -2.967409 3.596912 -0.254036 26 6 0 5.120587 -0.540768 1.252541 27 6 0 4.028786 -0.250272 -0.875033 28 6 0 6.331270 -0.193778 0.685547 29 6 0 5.234909 0.097395 -1.453357 30 6 0 6.394918 0.127964 -0.674329 31 6 0 7.643807 0.485045 -1.264967 32 1 0 -1.519385 -1.987157 1.024913 33 1 0 -0.332470 1.112528 1.137382 34 1 0 -1.699289 0.378652 1.995719 35 1 0 -0.097710 -2.051130 -1.674382 36 1 0 -1.754211 -2.608778 -1.389372 37 1 0 -0.395091 -3.448620 -0.632397 38 1 0 -1.020620 1.253161 -1.304472 39 1 0 -2.679143 0.062819 -2.540886 40 1 0 -5.972219 -1.247822 0.898227 41 1 0 -5.068744 -0.268243 -3.174903 42 1 0 -3.646977 1.972245 2.349088 43 1 0 3.070682 -1.162170 3.224198 44 1 0 -3.088510 4.355633 -1.008783 45 1 0 5.089021 -0.794096 2.302674 46 1 0 3.126106 -0.275661 -1.466801 47 1 0 7.228945 -0.172667 1.286106 48 1 0 5.285610 0.346109 -2.503488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522102 4.239976 6.279265 0.000000 5 N 4.942339 3.366750 6.041698 2.975199 0.000000 6 N 2.557715 5.334872 8.665460 3.075116 4.852502 7 N 5.854578 4.486240 6.287089 2.842120 1.350110 8 N 7.009108 4.506517 5.881875 4.799370 2.183729 9 N 9.329629 12.816806 15.680983 9.467108 11.204529 10 C 3.788359 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.544999 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148030 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248163 9.919722 4.310850 5.658350 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586537 21 C 5.786243 3.394201 5.781246 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031231 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621295 11.064233 5.107903 6.655888 25 C 6.973538 4.993369 6.160700 4.057592 2.083716 26 C 4.694501 8.699802 12.364147 6.454754 7.741208 27 C 4.962212 8.051388 10.994293 4.856181 6.813953 28 C 6.065377 9.971516 13.457530 7.380581 8.789977 29 C 6.276754 9.409215 12.205213 6.025970 7.982410 30 C 6.749416 10.294713 13.389478 7.200018 8.901706 31 C 8.172471 11.682672 14.641536 8.428030 10.155251 32 H 2.789562 2.395098 6.057114 3.295463 4.034117 33 H 3.240576 3.871196 7.397572 2.523566 2.072565 34 H 3.183491 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979912 6.916338 2.506293 5.178961 36 H 4.821520 3.970775 5.429567 3.086546 5.112262 37 H 3.909510 4.675124 7.043735 3.828528 5.900425 38 H 5.132733 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895424 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411933 42 H 5.647364 2.983567 5.846418 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060580 6.583547 44 H 7.927243 5.987042 6.570660 4.656488 3.121264 45 H 4.424296 8.665509 12.604123 6.933555 7.927339 46 H 4.889411 7.439664 10.073835 3.960985 6.203930 47 H 6.763423 10.822330 14.447700 8.406659 9.668269 48 H 7.096961 9.889613 12.319896 6.203471 8.333822 6 7 8 9 10 6 N 0.000000 7 N 5.198922 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588299 10.907410 12.993757 0.000000 10 C 3.203602 2.955887 4.401568 10.335900 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571683 2.419928 3.593915 10.417872 1.543447 13 C 4.634501 3.282764 4.147007 11.753350 1.526402 14 C 2.980107 5.376521 6.881288 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503390 4.073999 4.243040 12.870089 2.558148 17 C 5.433192 3.603212 4.520617 12.107341 2.540244 18 C 1.375602 6.059651 7.810445 6.845168 4.387780 19 C 6.825219 4.961066 4.703910 14.153534 3.846275 20 C 6.768043 4.570373 4.956949 13.451832 3.829383 21 C 6.077095 2.197288 1.320604 12.465399 3.520355 22 C 2.309027 6.450717 7.899287 7.753629 4.738972 23 C 7.344329 5.143725 5.022606 14.391894 4.310510 24 C 2.447715 6.828981 8.740624 5.378871 5.501709 25 C 6.504357 1.320374 1.351967 12.056235 4.057658 26 C 3.733667 7.964334 9.783079 4.820105 6.772574 27 C 2.818810 6.726105 8.820951 4.821162 5.583840 28 C 4.864075 8.859515 10.766898 3.501709 7.874922 29 C 4.200172 7.760681 9.897542 3.502326 6.874998 30 C 5.054679 8.772010 10.823394 2.586346 7.923610 31 C 6.447316 9.923536 12.000335 1.159432 9.242815 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009283 2.714333 4.196646 9.447874 2.149971 34 H 3.970114 3.295145 3.911263 11.019831 2.194021 35 H 2.724924 5.315169 7.083206 9.201413 2.808496 36 H 4.012179 5.451106 6.766313 10.954643 2.749904 37 H 3.220525 6.383692 7.831300 10.052193 3.485320 38 H 3.785397 2.023709 4.124756 9.701130 1.926958 39 H 5.190211 3.553062 4.895183 11.388040 2.706831 40 H 7.567108 5.763451 5.184498 15.004696 4.704684 41 H 7.498282 5.178854 5.597472 13.841097 4.699171 42 H 6.380131 3.221573 2.148080 13.023962 3.914669 43 H 3.348277 7.279875 8.623241 7.724595 5.746875 44 H 7.235152 2.096529 2.143890 12.302868 4.891475 45 H 4.094128 8.310521 9.963965 5.620195 7.047801 46 H 2.436318 6.033329 8.186720 5.638310 4.822923 47 H 5.827645 9.779002 11.618086 3.482617 8.843535 48 H 4.826863 7.952546 10.154545 3.483841 7.215670 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394547 5.859304 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431468 5.994565 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535120 6.990654 5.288243 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638942 8.275039 6.577952 4.716045 27 C 5.190248 5.836586 7.009407 5.292766 4.106865 28 C 7.333150 7.781370 9.375354 7.636067 5.959616 29 C 6.548327 7.106752 8.274721 6.556240 5.488581 30 C 7.509683 7.990272 9.379761 7.630765 6.286760 31 C 8.881304 9.318988 10.677033 8.928591 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714895 3.897702 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756033 6.230381 5.513558 43 H 4.933836 5.327190 7.129317 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334661 6.777484 8.535788 6.905198 4.843903 46 H 4.534673 5.273747 6.173941 4.508219 3.698186 47 H 8.271242 8.664139 10.352613 8.618353 6.853759 48 H 7.007783 7.566742 8.529113 6.864910 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183934 6.830067 4.136325 4.805883 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712987 1.466531 9.227953 9.081441 25 C 4.524542 4.140076 7.341903 5.119409 4.771194 26 C 9.088656 9.062317 2.503127 10.449567 10.429620 27 C 8.083605 7.493231 2.473752 9.371942 8.858380 28 C 10.279477 10.050054 3.768673 11.630495 11.427489 29 C 9.398921 8.655102 3.749947 10.668669 10.007281 30 C 10.423450 9.872593 4.258851 11.734933 11.240861 31 C 11.765859 11.086581 5.685746 13.061313 12.442739 32 H 2.761965 3.826881 4.305871 3.979018 4.792618 33 H 4.117499 4.453789 3.623420 5.440114 5.704457 34 H 2.948088 4.201562 4.643221 4.234827 5.203654 35 H 4.563078 3.784565 4.041443 5.579339 4.944273 36 H 3.389062 2.933426 5.317397 4.164088 3.785491 37 H 4.564713 4.566465 4.301986 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695145 7.058886 4.013356 5.210055 43 H 7.541534 8.249666 2.209994 8.886760 9.511147 44 H 5.392498 4.653831 8.080506 5.858779 5.166827 45 H 9.207569 9.450936 2.733346 10.575035 10.795980 46 H 7.326664 6.542210 2.658614 8.566879 7.892359 47 H 11.205721 11.074149 4.641507 12.567282 12.451737 48 H 9.739383 8.740298 4.614599 10.950948 10.054608 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761884 8.799300 0.000000 24 C 7.886275 2.532456 9.735851 0.000000 25 C 2.086434 7.654705 5.205127 8.112669 0.000000 26 C 8.909300 3.020018 11.032710 1.398887 9.209009 27 C 8.119634 3.764360 9.686120 1.398585 8.008321 28 C 9.988968 4.399600 12.127849 2.417355 10.085513 29 C 9.289113 4.943649 10.911628 2.417915 8.997945 30 C 10.165457 5.203435 12.077604 2.792527 9.993168 31 C 11.419130 6.606939 13.342023 4.219440 11.104215 32 H 4.767975 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650602 3.879576 34 H 2.642878 4.400804 5.188585 5.927327 4.126346 35 H 6.314423 4.843177 5.707565 4.821363 6.492529 36 H 5.973641 5.788564 4.300932 6.341782 6.424284 37 H 6.864325 4.693498 5.911396 5.330640 7.509961 38 H 3.744679 5.588619 5.044689 5.591322 3.222821 39 H 4.670507 7.182328 3.363508 7.316374 4.219312 40 H 4.586926 8.499824 2.156208 9.956158 5.816188 41 H 5.637991 9.353353 2.136689 9.739549 5.280767 42 H 1.077129 6.817868 4.894068 8.228488 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438336 44 H 3.127194 8.502541 5.730904 8.723098 1.077017 45 H 9.006354 2.722203 11.278179 2.156294 9.524903 46 H 7.535369 4.024988 8.783391 2.139035 7.321103 47 H 10.824894 5.058447 13.115066 3.397051 10.979408 48 H 9.656340 5.881784 11.060916 3.397835 9.150960 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699340 4.992753 6.805587 6.223997 7.036292 34 H 6.921585 6.437981 8.156844 7.749732 8.526909 35 H 6.170793 4.572747 7.095830 5.753420 6.921183 36 H 7.649785 6.266590 8.689794 7.495016 8.626085 37 H 6.513931 5.464338 7.587813 6.704111 7.674499 38 H 6.889913 5.285945 7.752683 6.363144 7.526842 39 H 8.694262 6.918772 9.574093 7.988500 9.264279 40 H 11.120962 10.205863 12.350388 11.529930 12.542400 41 H 11.113010 9.383751 12.036152 10.452879 11.739906 42 H 9.186284 8.616952 10.345261 9.841827 10.648102 43 H 2.911302 4.307344 4.244287 5.305649 5.283324 44 H 9.822301 8.478688 10.597177 9.359997 10.388477 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353802 3.321063 0.000000 34 H 9.896304 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239087 4.683859 0.000000 36 H 9.894946 2.504063 4.717409 4.515152 1.770931 37 H 8.972054 2.479232 4.892863 4.822441 1.768374 38 H 8.698497 4.021748 2.540861 3.480893 3.450642 39 H 10.410069 4.273448 4.487585 4.651951 3.447232 40 H 13.895266 4.515573 6.118433 4.701898 6.463241 41 H 12.877277 5.761169 6.552452 6.205404 5.490121 42 H 11.948011 4.685824 3.632259 2.541239 6.706202 43 H 6.616600 5.156178 4.594616 5.160999 5.901275 44 H 11.411823 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863930 6.895702 6.655770 46 H 4.585742 5.542422 4.546491 5.975082 3.686240 47 H 2.666959 8.938337 7.671299 8.973341 8.122375 48 H 2.667270 8.012596 6.738408 8.308593 5.950991 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987675 6.187946 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208415 6.989263 4.556680 5.338019 4.228544 43 H 6.830615 5.666812 6.563644 8.233911 9.337641 44 H 7.101283 8.264535 3.740179 4.576371 6.584161 45 H 7.984616 6.762885 7.384474 9.194495 11.159273 46 H 5.409891 4.812767 4.422554 5.913472 9.450819 47 H 9.684519 8.516950 8.763526 10.624101 13.250552 48 H 7.715678 7.083171 6.482970 7.969877 11.868066 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392202 7.464403 0.000000 44 H 5.476645 4.155445 9.289776 0.000000 45 H 11.552513 9.163648 2.249084 10.215550 0.000000 46 H 8.370976 8.092511 4.774353 7.764027 4.281442 47 H 13.082159 11.136258 4.693236 11.498778 2.449257 48 H 10.394271 10.294800 6.323543 9.404058 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253814000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855605061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003331 -0.000002081 2 9 0.000000395 -0.000003531 -0.000000905 3 9 0.000000170 -0.000000194 -0.000000684 4 8 -0.000000204 0.000001409 0.000000624 5 7 -0.000000634 -0.000001809 0.000002995 6 7 0.000000368 0.000000214 -0.000001423 7 7 -0.000000941 -0.000000243 0.000004016 8 7 -0.000001092 -0.000002318 0.000005158 9 7 -0.000000455 0.000005199 0.000000609 10 6 0.000000019 -0.000000346 -0.000000001 11 6 0.000000474 -0.000000640 -0.000001943 12 6 -0.000000231 -0.000001892 0.000001356 13 6 0.000000060 -0.000000309 -0.000000196 14 6 0.000000710 0.000001027 -0.000003201 15 6 0.000000447 -0.000001084 -0.000001728 16 6 0.000000239 -0.000001902 -0.000000633 17 6 -0.000000086 0.000001344 0.000000073 18 6 0.000000356 -0.000000616 -0.000001308 19 6 0.000000286 -0.000001902 -0.000000819 20 6 -0.000000063 0.000001405 -0.000000085 21 6 -0.000000704 -0.000003067 0.000003700 22 6 0.000000519 -0.000002486 -0.000001671 23 6 0.000000144 -0.000000221 -0.000000525 24 6 0.000000194 0.000000618 -0.000000924 25 6 -0.000001221 -0.000000646 0.000005254 26 6 0.000000184 -0.000000068 -0.000000974 27 6 -0.000000036 0.000002499 -0.000000444 28 6 0.000000063 0.000001080 -0.000000462 29 6 -0.000000267 0.000003700 -0.000000157 30 6 -0.000000191 0.000002987 -0.000000103 31 6 -0.000000059 0.000004277 0.000000164 32 1 0.000000684 -0.000001905 -0.000002468 33 1 -0.000000313 -0.000001669 0.000001684 34 1 -0.000000010 -0.000003294 0.000000772 35 1 0.000000518 0.000002259 -0.000002666 36 1 0.000000719 0.000001330 -0.000003312 37 1 0.000001048 0.000000732 -0.000004557 38 1 -0.000000530 0.000001455 0.000001921 39 1 -0.000000232 0.000002599 0.000000409 40 1 0.000000437 -0.000003176 -0.000001152 41 1 -0.000000166 0.000002693 0.000000125 42 1 -0.000000512 -0.000004410 0.000003101 43 1 0.000000563 -0.000003419 -0.000001685 44 1 -0.000001524 0.000000374 0.000006319 45 1 0.000000399 -0.000001512 -0.000001324 46 1 -0.000000038 0.000003039 -0.000000461 47 1 0.000000143 0.000000580 -0.000000611 48 1 -0.000000308 0.000005171 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000025 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= -3.50D-11 DEPred=-4.48D-12 R= 7.82D+00 Trust test= 7.82D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00125 0.00246 0.00314 0.00378 0.00654 Eigenvalues --- 0.00814 0.00997 0.01406 0.01524 0.01594 Eigenvalues --- 0.01749 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02188 0.02201 0.02229 0.02238 Eigenvalues --- 0.02241 0.02252 0.02258 0.02285 0.02298 Eigenvalues --- 0.02310 0.02319 0.02323 0.02334 0.02494 Eigenvalues --- 0.02532 0.02567 0.03244 0.03532 0.04119 Eigenvalues --- 0.04958 0.05224 0.05300 0.05553 0.05675 Eigenvalues --- 0.05754 0.05917 0.06014 0.06411 0.06577 Eigenvalues --- 0.07601 0.08186 0.08633 0.09285 0.12381 Eigenvalues --- 0.14978 0.15496 0.15619 0.15923 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16013 0.16018 Eigenvalues --- 0.16033 0.16079 0.16116 0.16848 0.17228 Eigenvalues --- 0.18109 0.19900 0.20794 0.22021 0.22196 Eigenvalues --- 0.22731 0.23191 0.23254 0.23979 0.24099 Eigenvalues --- 0.24337 0.24659 0.24761 0.25013 0.25072 Eigenvalues --- 0.25138 0.25912 0.26696 0.27492 0.28019 Eigenvalues --- 0.28972 0.29627 0.30140 0.30475 0.32319 Eigenvalues --- 0.33361 0.33713 0.34143 0.34806 0.34977 Eigenvalues --- 0.35046 0.35082 0.35315 0.35439 0.35833 Eigenvalues --- 0.35934 0.35949 0.35982 0.36061 0.36104 Eigenvalues --- 0.36181 0.36430 0.36551 0.36590 0.36762 Eigenvalues --- 0.37477 0.41624 0.42414 0.43027 0.43431 Eigenvalues --- 0.43709 0.44926 0.46171 0.46664 0.47145 Eigenvalues --- 0.47426 0.47466 0.48172 0.48354 0.48679 Eigenvalues --- 0.48797 0.50170 0.50592 0.50834 0.52900 Eigenvalues --- 0.53698 0.53941 0.56353 0.57325 0.62029 Eigenvalues --- 0.64268 0.65598 1.28451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.32026243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25275369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 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2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.230607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570530 2.601829 2 9 0 -3.556451 -0.945727 1.733669 3 9 0 -6.924680 -0.955652 -1.506367 4 8 0 -0.782363 0.315519 -1.214395 5 7 0 -2.183168 1.986174 0.810072 6 7 0 1.563170 -1.044162 0.236823 7 7 0 -1.974597 2.727562 -0.298819 8 7 0 -3.796947 3.457348 0.804300 9 7 0 8.658678 0.774934 -1.744821 10 6 0 -1.502782 -0.184673 -0.115633 11 6 0 -0.864161 -1.546712 0.272610 12 6 0 -1.375804 0.813213 1.054977 13 6 0 -2.968339 -0.395544 -0.486547 14 6 0 -0.773681 -2.474272 -0.935777 15 6 0 0.491469 -1.365356 0.888600 16 6 0 -3.929328 -0.768443 0.445797 17 6 0 -3.407585 -0.220059 -1.795905 18 6 0 2.655851 -0.935384 1.065373 19 6 0 -5.260858 -0.963138 0.138709 20 6 0 -4.734914 -0.405279 -2.157405 21 6 0 -3.278541 2.424610 1.443599 22 6 0 2.396176 -1.184083 2.385806 23 6 0 -5.638406 -0.773934 -1.178591 24 6 0 3.952377 -0.572937 0.483683 25 6 0 -2.967380 3.596911 -0.254074 26 6 0 5.120592 -0.540835 1.252530 27 6 0 4.028760 -0.250193 -0.875008 28 6 0 6.331272 -0.193831 0.685537 29 6 0 5.234880 0.097489 -1.453332 30 6 0 6.394902 0.127993 -0.674321 31 6 0 7.643787 0.485090 -1.264959 32 1 0 -1.519393 -1.987156 1.024924 33 1 0 -0.332453 1.112523 1.137358 34 1 0 -1.699273 0.378666 1.995711 35 1 0 -0.097714 -2.051162 -1.674368 36 1 0 -1.754219 -2.608798 -1.389356 37 1 0 -0.395106 -3.448641 -0.632371 38 1 0 -1.020610 1.253135 -1.304492 39 1 0 -2.679145 0.062784 -2.540891 40 1 0 -5.972219 -1.247791 0.898248 41 1 0 -5.068749 -0.268273 -3.174897 42 1 0 -3.646955 1.972270 2.349064 43 1 0 3.070682 -1.162194 3.224202 44 1 0 -3.088478 4.355625 -1.008828 45 1 0 5.089040 -0.794232 2.302647 46 1 0 3.126070 -0.275532 -1.466763 47 1 0 7.228957 -0.172773 1.286082 48 1 0 5.285567 0.346267 -2.503448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522115 4.239975 6.279265 0.000000 5 N 4.942358 3.366746 6.041702 2.975199 0.000000 6 N 2.557715 5.334863 8.665457 3.075109 4.852484 7 N 5.854598 4.486238 6.287095 2.842122 1.350111 8 N 7.009126 4.506511 5.881876 4.799369 2.183729 9 N 9.329629 12.816784 15.680971 9.467084 11.204473 10 C 3.788369 2.866475 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343816 2.384487 3.809190 12 C 3.545016 2.882658 6.362342 2.397899 1.444871 13 C 4.969673 2.361765 4.123880 2.411195 2.823171 14 C 3.953954 4.148036 6.361333 2.803682 4.993017 15 C 1.743805 4.156427 7.804037 2.978352 4.288660 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196510 3.606473 3.604842 2.741676 3.627365 18 C 2.533882 6.248154 9.919719 4.310849 5.658338 19 C 6.518452 2.334353 2.339794 4.850027 4.315245 20 C 7.350032 4.101380 2.349859 4.126921 4.586543 21 C 5.786260 3.394194 5.781246 4.212375 1.339189 22 C 1.710787 5.992985 10.103442 5.031239 5.788252 23 C 7.460362 3.584035 1.339761 4.976880 4.848881 24 C 3.972097 7.621282 11.064228 5.107895 6.655862 25 C 6.973558 4.993365 6.160705 4.057592 2.083716 26 C 4.694502 8.699800 12.364148 6.454762 7.741218 27 C 4.962210 8.051360 10.994277 4.856143 6.813874 28 C 6.065378 9.971509 13.457529 7.380582 8.789972 29 C 6.276752 9.409186 12.205196 6.025931 7.982328 30 C 6.749415 10.294694 13.389468 7.199999 8.901659 31 C 8.172471 11.682651 14.641525 8.428008 10.155198 32 H 2.789560 2.395099 6.057108 3.295463 4.034118 33 H 3.240600 3.871194 7.397573 2.523564 2.072565 34 H 3.183505 2.296039 6.430383 3.339085 2.055231 35 H 4.384608 4.979916 6.916345 2.506291 5.178961 36 H 4.821514 3.970784 5.429571 3.086542 5.112264 37 H 3.909495 4.675129 7.043735 3.828527 5.900426 38 H 5.132749 4.527241 6.306943 0.971598 2.521957 39 H 6.389909 4.478686 4.486872 2.328357 3.895430 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749472 5.411940 42 H 5.647379 2.983556 5.846414 4.863019 2.123997 43 H 2.443171 6.796135 11.060208 6.060589 6.583554 44 H 7.927264 5.987038 6.570666 4.656489 3.121264 45 H 4.424298 8.665518 12.604130 6.933578 7.927385 46 H 4.889407 7.439625 10.073813 3.960920 6.203813 47 H 6.763424 10.822330 14.447703 8.406668 9.668285 48 H 7.096959 9.889575 12.319874 6.203417 8.333709 6 7 8 9 10 6 N 0.000000 7 N 5.198905 0.000000 8 N 7.022569 2.251759 0.000000 9 N 7.588298 10.907347 12.993690 0.000000 10 C 3.203593 2.955889 4.401566 10.335878 0.000000 11 C 2.479067 4.452979 5.824478 10.007224 1.553615 12 C 3.571664 2.419928 3.593915 10.417829 1.543447 13 C 4.634495 3.282767 4.147006 11.753332 1.526401 14 C 2.980114 5.376522 6.881288 10.009061 2.538993 15 C 1.294806 4.923761 6.454153 8.844154 2.525774 16 C 5.503383 4.074000 4.243036 12.870071 2.558147 17 C 5.433188 3.603220 4.520619 12.107326 2.540244 18 C 1.375602 6.059641 7.810433 6.845167 4.387776 19 C 6.825214 4.961070 4.703907 14.153518 3.846275 20 C 6.768040 4.570382 4.956951 13.451819 3.829383 21 C 6.077077 2.197288 1.320604 12.465339 3.520353 22 C 2.309027 6.450724 7.899293 7.753629 4.738976 23 C 7.344325 5.143732 5.022607 14.391881 4.310510 24 C 2.447714 6.828955 8.740596 5.378871 5.501699 25 C 6.504339 1.320374 1.351967 12.056165 4.057658 26 C 3.733665 7.964347 9.783092 4.820105 6.772578 27 C 2.818810 6.726018 8.820864 4.821162 5.583807 28 C 4.864073 8.859512 10.766895 3.501709 7.874920 29 C 4.200172 7.760589 9.897447 3.502327 6.874965 30 C 5.054678 8.771959 10.823341 2.586346 7.923592 31 C 6.447314 9.923478 12.000273 1.159432 9.242795 32 H 3.318514 4.918138 5.905807 10.903842 2.133095 33 H 3.009259 2.714331 4.196648 9.447823 2.149970 34 H 3.970096 3.295145 3.911263 11.019789 2.194022 35 H 2.724929 5.315170 7.083206 9.201424 2.808496 36 H 4.012183 5.451108 6.766313 10.954654 2.749904 37 H 3.220537 6.383693 7.831299 10.052221 3.485320 38 H 3.785386 2.023711 4.124755 9.701092 1.926958 39 H 5.190208 3.553072 4.895187 11.388025 2.706832 40 H 7.567103 5.763453 5.184493 15.004679 4.704683 41 H 7.498279 5.178864 5.597477 13.841086 4.699171 42 H 6.380112 3.221573 2.148081 13.023906 3.914666 43 H 3.348277 7.279885 8.623249 7.724594 5.746880 44 H 7.235135 2.096529 2.143890 12.302793 4.891476 45 H 4.094124 8.310573 9.964022 5.620195 7.047819 46 H 2.436319 6.033198 8.186592 5.638311 4.822870 47 H 5.827642 9.779022 11.618109 3.482617 8.843541 48 H 4.826864 7.952417 10.154412 3.483842 7.215624 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890143 3.056050 0.000000 15 C 1.500022 2.874118 3.847315 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844048 4.482837 17 C 3.536632 3.650112 1.392175 3.571938 4.870410 18 C 3.659601 4.394535 5.859300 4.258458 2.213747 19 C 4.437277 4.369052 2.443102 4.855183 5.814927 20 C 4.710687 4.804971 2.431594 4.632977 6.124947 21 C 4.792896 2.523497 3.431466 5.994564 5.374462 22 C 3.902166 4.470809 6.135978 4.769224 2.429485 23 C 5.049414 5.067311 2.784126 5.159036 6.496031 24 C 4.918519 5.535097 6.990646 5.288248 3.573482 25 C 5.581916 3.463482 3.999218 6.491247 6.155764 26 C 6.147301 6.638948 8.275041 6.577942 4.716043 27 C 5.190247 5.836522 7.009381 5.292793 4.106864 28 C 7.333148 7.781365 9.375353 7.636061 5.959615 29 C 6.548326 7.106688 8.274694 6.556266 5.488580 30 C 7.509681 7.990236 9.379746 7.630775 6.286759 31 C 8.881302 9.318948 10.677016 8.928603 7.695299 32 H 1.090549 2.804209 2.630061 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166253 2.623092 34 H 2.715432 1.085561 2.893360 4.193995 3.011089 35 H 2.152355 4.157822 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753730 3.735309 39 H 3.714893 3.897706 2.124624 3.555817 4.884034 40 H 5.154904 5.039776 3.415740 5.647362 6.464765 41 H 5.585542 5.718330 3.413964 5.322377 6.973638 42 H 4.943565 2.859406 3.756029 6.230379 5.513552 43 H 4.933837 5.327195 7.129319 5.814302 3.485492 44 H 6.436401 4.443111 4.781299 7.211873 7.010413 45 H 6.334657 6.777519 8.535802 6.905173 4.843900 46 H 4.534673 5.273652 6.173901 4.508266 3.698185 47 H 8.271239 8.664150 10.352618 8.618340 6.853758 48 H 7.007783 7.566656 8.529076 6.864948 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742690 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408038 4.183936 6.830054 4.136321 4.805884 22 C 6.629358 7.218012 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884221 7.712982 1.466531 9.227945 9.081436 25 C 4.524541 4.140082 7.341892 5.119410 4.771202 26 C 9.088657 9.062321 2.503127 10.449567 10.429623 27 C 8.083581 7.493210 2.473751 9.371922 8.858362 28 C 10.279473 10.050054 3.768673 11.630491 11.427489 29 C 9.398895 8.655079 3.749946 10.668647 10.007262 30 C 10.423434 9.872581 4.258851 11.734919 11.240851 31 C 11.765841 11.086567 5.685745 13.061298 12.442727 32 H 2.761962 3.826876 4.305871 3.979014 4.792612 33 H 4.117499 4.453790 3.623406 5.440114 5.704458 34 H 2.948090 4.201565 4.643206 4.234830 5.203658 35 H 4.563083 3.784568 4.041443 5.579345 4.944277 36 H 3.389069 2.933423 5.317399 4.164096 3.785490 37 H 4.564716 4.566463 4.301992 5.517956 5.515589 38 H 3.951067 2.847708 4.891037 4.997439 4.156182 39 H 3.342783 1.079644 6.516415 3.859795 2.142973 40 H 2.146600 3.859021 8.635342 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348681 4.695143 7.058873 4.013349 5.210053 43 H 7.541533 8.249669 2.209993 8.886757 9.511149 44 H 5.392498 4.653838 8.080496 5.858781 5.166836 45 H 9.207579 9.450949 2.733345 10.575043 10.795991 46 H 7.326629 6.542176 2.658613 8.566849 7.892331 47 H 11.205723 11.074155 4.641507 12.567284 12.451742 48 H 9.739348 8.740265 4.614598 10.950918 10.054581 21 22 23 24 25 21 C 0.000000 22 C 6.790644 0.000000 23 C 4.761883 8.799299 0.000000 24 C 7.886249 2.532456 9.735845 0.000000 25 C 2.086434 7.654712 5.205132 8.112642 0.000000 26 C 8.909311 3.020021 11.032712 1.398886 9.209023 27 C 8.119555 3.764358 9.686102 1.398585 8.008230 28 C 9.988964 4.399602 12.127847 2.417355 10.085511 29 C 9.289028 4.943648 10.911609 2.417915 8.997847 30 C 10.165409 5.203435 12.077593 2.792526 9.993114 31 C 11.419076 6.606939 13.342011 4.219440 11.104152 32 H 4.767974 4.222394 4.826350 5.677432 5.908833 33 H 3.239567 3.778682 6.088963 4.650574 3.879576 34 H 2.642878 4.400802 5.188588 5.927303 4.126346 35 H 6.314421 4.843173 5.707571 4.821366 6.492530 36 H 5.973641 5.788562 4.300936 6.341786 6.424285 37 H 6.864324 4.693492 5.911397 5.330653 7.509961 38 H 3.744678 5.588628 5.044690 5.591307 3.222821 39 H 4.670510 7.182333 3.363508 7.316370 4.219320 40 H 4.586921 8.499819 2.156208 9.956149 5.816188 41 H 5.637994 9.353355 2.136689 9.739546 5.280777 42 H 1.077129 6.817870 4.894064 8.228462 3.142867 43 H 7.506554 1.076265 9.766450 2.938547 8.438346 44 H 3.127194 8.502550 5.730910 8.723071 1.077017 45 H 9.006404 2.722208 11.278188 2.156294 9.524960 46 H 7.535252 4.024984 8.783364 2.139035 7.320968 47 H 10.824913 5.058450 13.115069 3.397051 10.979431 48 H 9.656223 5.881782 11.060889 3.397835 9.150820 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799489 6.116273 8.060034 7.490508 8.366443 33 H 5.699348 4.992674 6.805581 6.223919 7.036248 34 H 6.921587 6.437923 8.156835 7.749673 8.526874 35 H 6.170781 4.572773 7.095822 5.753444 6.921191 36 H 7.649776 6.266612 8.689788 7.495038 8.626093 37 H 6.513917 5.464388 7.587808 6.704160 7.674522 38 H 6.889924 5.285886 7.752683 6.363083 7.526811 39 H 8.694268 6.918751 9.574095 7.988478 9.264268 40 H 11.120961 10.205843 12.350384 11.529908 12.542386 41 H 11.113014 9.383736 12.036153 10.452863 11.739898 42 H 9.186293 8.616878 10.345257 9.841749 10.648057 43 H 2.911307 4.307341 4.244290 5.305646 5.283323 44 H 9.822317 8.478594 10.597175 9.359893 10.388420 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353754 3.321066 0.000000 34 H 9.896265 2.563571 1.772995 0.000000 35 H 8.156656 3.051466 4.239081 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515156 1.770931 37 H 8.972079 2.479232 4.892860 4.822442 1.768374 38 H 8.698462 4.021748 2.540859 3.480893 3.450641 39 H 10.410056 4.273444 4.487586 4.651955 3.447233 40 H 13.895250 4.515570 6.118433 4.701900 6.463247 41 H 12.877267 5.761162 6.552453 6.205408 5.490125 42 H 11.947959 4.685821 3.632261 2.541240 6.706200 43 H 6.616600 5.156179 4.594626 5.160999 5.901270 44 H 11.411756 6.843176 4.766498 5.174297 7.101728 45 H 4.570690 6.835717 5.863975 6.895730 6.655745 46 H 4.585743 5.542426 4.546375 5.975001 3.686292 47 H 2.666960 8.938335 7.671312 8.973347 8.122360 48 H 2.667270 8.012600 6.738306 8.308517 5.951030 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052682 4.603194 2.386704 0.000000 40 H 4.987684 6.187951 5.968679 4.938585 0.000000 41 H 4.433094 6.198559 4.711744 2.494348 4.285583 42 H 6.208415 6.989260 4.556678 5.338020 4.228536 43 H 6.830612 5.666806 6.563654 8.233917 9.337637 44 H 7.101284 8.264536 3.740179 4.576380 6.584161 45 H 7.984594 6.762845 7.384510 9.194511 11.159279 46 H 5.409930 4.812848 4.422456 5.913437 9.450790 47 H 9.684506 8.516931 8.763541 10.624109 13.250553 48 H 7.715711 7.083241 6.482883 7.969843 11.868037 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392205 7.464408 0.000000 44 H 5.476656 4.155445 9.289787 0.000000 45 H 11.552524 9.163694 2.249095 10.215610 0.000000 46 H 8.370953 8.092405 4.774347 7.763887 4.281442 47 H 13.082165 11.136275 4.693242 11.498804 2.449258 48 H 10.394247 10.294693 6.323539 9.403907 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621371 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9263106699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8864897702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000551 -0.000003349 -0.000002068 2 9 0.000000333 -0.000003542 -0.000000931 3 9 0.000000221 -0.000000189 -0.000000664 4 8 -0.000000319 0.000001476 0.000000596 5 7 -0.000000648 -0.000001960 0.000002974 6 7 0.000000305 0.000000179 -0.000001301 7 7 -0.000000880 -0.000000221 0.000004002 8 7 -0.000001022 -0.000002365 0.000005187 9 7 -0.000000407 0.000005179 0.000000571 10 6 0.000000098 -0.000000375 -0.000000016 11 6 0.000000475 -0.000000579 -0.000001772 12 6 -0.000000197 -0.000001828 0.000001401 13 6 0.000000040 -0.000000250 -0.000000268 14 6 0.000000736 0.000000981 -0.000003254 15 6 0.000000610 -0.000001044 -0.000001852 16 6 0.000000185 -0.000001901 -0.000000529 17 6 -0.000000061 0.000001357 0.000000115 18 6 0.000000223 -0.000000621 -0.000001417 19 6 0.000000390 -0.000001900 -0.000000757 20 6 -0.000000060 0.000001404 -0.000000071 21 6 -0.000000682 -0.000003055 0.000003714 22 6 0.000000565 -0.000002506 -0.000001603 23 6 0.000000070 -0.000000222 -0.000000634 24 6 0.000000245 0.000000612 -0.000000897 25 6 -0.000001357 -0.000000603 0.000005248 26 6 0.000000274 -0.000000018 -0.000000977 27 6 0.000000005 0.000002528 -0.000000641 28 6 0.000000053 0.000001116 -0.000000539 29 6 -0.000000139 0.000003650 -0.000000018 30 6 -0.000000115 0.000003009 -0.000000246 31 6 -0.000000353 0.000004240 0.000000337 32 1 0.000000737 -0.000001937 -0.000002493 33 1 -0.000000323 -0.000001660 0.000001725 34 1 -0.000000038 -0.000003354 0.000000689 35 1 0.000000510 0.000002251 -0.000002657 36 1 0.000000718 0.000001334 -0.000003304 37 1 0.000001037 0.000000746 -0.000004563 38 1 -0.000000538 0.000001441 0.000001918 39 1 -0.000000203 0.000002622 0.000000416 40 1 0.000000432 -0.000003186 -0.000001153 41 1 -0.000000187 0.000002700 0.000000123 42 1 -0.000000524 -0.000004391 0.000003066 43 1 0.000000595 -0.000003402 -0.000001654 44 1 -0.000001499 0.000000371 0.000006309 45 1 0.000000386 -0.000001479 -0.000001295 46 1 -0.000000041 0.000003004 -0.000000432 47 1 0.000000114 0.000000606 -0.000000610 48 1 -0.000000317 0.000005131 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000001891 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 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= 1.82D-11 DEPred=-1.23D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00152 0.00239 0.00309 0.00345 0.00655 Eigenvalues --- 0.00835 0.00997 0.01410 0.01525 0.01596 Eigenvalues --- 0.01749 0.01883 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02188 0.02201 0.02229 0.02238 Eigenvalues --- 0.02241 0.02252 0.02259 0.02285 0.02297 Eigenvalues --- 0.02311 0.02320 0.02323 0.02334 0.02496 Eigenvalues --- 0.02532 0.02567 0.03270 0.03525 0.04127 Eigenvalues --- 0.04958 0.05231 0.05303 0.05564 0.05675 Eigenvalues --- 0.05755 0.05936 0.06027 0.06412 0.06612 Eigenvalues --- 0.07599 0.08188 0.08632 0.09297 0.12468 Eigenvalues --- 0.15011 0.15482 0.15622 0.15941 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16016 Eigenvalues --- 0.16033 0.16078 0.16117 0.16812 0.17229 Eigenvalues --- 0.18134 0.20007 0.20786 0.22036 0.22207 Eigenvalues --- 0.22721 0.23183 0.23267 0.23972 0.24105 Eigenvalues --- 0.24333 0.24655 0.24766 0.25015 0.25074 Eigenvalues --- 0.25140 0.25911 0.26708 0.27490 0.28048 Eigenvalues --- 0.28960 0.29653 0.30229 0.30492 0.32340 Eigenvalues --- 0.33373 0.33740 0.34029 0.34777 0.34978 Eigenvalues --- 0.35052 0.35076 0.35332 0.35424 0.35836 Eigenvalues --- 0.35934 0.35947 0.35981 0.36061 0.36104 Eigenvalues --- 0.36184 0.36431 0.36547 0.36596 0.36772 Eigenvalues --- 0.37671 0.41548 0.42415 0.43023 0.43161 Eigenvalues --- 0.43678 0.44933 0.46181 0.46746 0.47153 Eigenvalues --- 0.47430 0.47464 0.48169 0.48360 0.48688 Eigenvalues --- 0.48797 0.50252 0.50560 0.51027 0.52852 Eigenvalues --- 0.53704 0.53941 0.56310 0.57327 0.62020 Eigenvalues --- 0.64163 0.65629 1.28424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.39898210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52190778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00001 0.00001 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000058 0.000004 NO Predicted change in Energy=-2.446941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570498 2.601824 2 9 0 -3.556458 -0.945763 1.733656 3 9 0 -6.924672 -0.955657 -1.506394 4 8 0 -0.782367 0.315554 -1.214377 5 7 0 -2.183195 1.986168 0.810105 6 7 0 1.563178 -1.044156 0.236813 7 7 0 -1.974624 2.727573 -0.298775 8 7 0 -3.796987 3.457328 0.804344 9 7 0 8.658708 0.774857 -1.744836 10 6 0 -1.502786 -0.184659 -0.115626 11 6 0 -0.864155 -1.546699 0.272600 12 6 0 -1.375822 0.813211 1.054999 13 6 0 -2.968340 -0.395536 -0.486548 14 6 0 -0.773670 -2.474243 -0.935798 15 6 0 0.491475 -1.365341 0.888591 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407583 -0.220031 -1.795905 18 6 0 2.655857 -0.935370 1.065365 19 6 0 -5.260857 -0.963159 0.138688 20 6 0 -4.734908 -0.405254 -2.157413 21 6 0 -3.278575 2.424587 1.443632 22 6 0 2.396178 -1.184054 2.385800 23 6 0 -5.638401 -0.773935 -1.178610 24 6 0 3.952387 -0.572936 0.483674 25 6 0 -2.967416 3.596911 -0.254025 26 6 0 5.120585 -0.540747 1.252544 27 6 0 4.028792 -0.250297 -0.875040 28 6 0 6.331269 -0.193762 0.685549 29 6 0 5.234917 0.097366 -1.453366 30 6 0 6.394922 0.127955 -0.674333 31 6 0 7.643812 0.485031 -1.264972 32 1 0 -1.519383 -1.987157 1.024910 33 1 0 -0.332475 1.112529 1.137390 34 1 0 -1.699293 0.378648 1.995724 35 1 0 -0.097708 -2.051119 -1.674385 36 1 0 -1.754208 -2.608771 -1.389377 37 1 0 -0.395086 -3.448613 -0.632404 38 1 0 -1.020620 1.253170 -1.304461 39 1 0 -2.679141 0.062832 -2.540883 40 1 0 -5.972219 -1.247832 0.898219 41 1 0 -5.068741 -0.268232 -3.174904 42 1 0 -3.646990 1.972232 2.349090 43 1 0 3.070682 -1.162162 3.224198 44 1 0 -3.088517 4.355634 -1.008770 45 1 0 5.089016 -0.794055 2.302682 46 1 0 3.126116 -0.275701 -1.466812 47 1 0 7.228941 -0.172635 1.286112 48 1 0 5.285621 0.346061 -2.503500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942333 3.366752 6.041698 2.975197 0.000000 6 N 2.557715 5.334875 8.665460 3.075117 4.852508 7 N 5.854570 4.486242 6.287090 2.842119 1.350110 8 N 7.009102 4.506516 5.881868 4.799366 2.183729 9 N 9.329630 12.816814 15.680984 9.467114 11.204546 10 C 3.788355 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544993 2.882662 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148029 6.361330 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288663 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919723 4.310849 5.658353 19 C 6.518452 2.334353 2.339793 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126919 4.586536 21 C 5.786238 3.394200 5.781239 4.212374 1.339189 22 C 1.710787 5.992991 10.103444 5.031228 5.788245 23 C 7.460362 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621300 11.064234 5.107905 6.655895 25 C 6.973531 4.993369 6.160696 4.057588 2.083716 26 C 4.694501 8.699804 12.364146 6.454750 7.741205 27 C 4.962213 8.051397 10.994295 4.856191 6.813976 28 C 6.065377 9.971519 13.457529 7.380579 8.789978 29 C 6.276755 9.409224 12.205215 6.025980 7.982434 30 C 6.749416 10.294719 13.389479 7.200022 8.901719 31 C 8.172472 11.682679 14.641537 8.428035 10.155266 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240568 3.871197 7.397571 2.523566 2.072565 34 H 3.183486 2.296041 6.430381 3.339085 2.055231 35 H 4.384617 4.979911 6.916336 2.506294 5.178961 36 H 4.821522 3.970773 5.429565 3.086547 5.112261 37 H 3.909515 4.675123 7.043734 3.828529 5.900425 38 H 5.132726 4.527244 6.306943 0.971598 2.521955 39 H 6.389900 4.478686 4.486872 2.328355 3.895421 40 H 6.936103 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647361 2.983563 5.846409 4.863018 2.123997 43 H 2.443170 6.796141 11.060211 6.060576 6.583544 44 H 7.927236 5.987043 6.570657 4.656485 3.121263 45 H 4.424296 8.665508 12.604121 6.933547 7.927324 46 H 4.889413 7.439676 10.073840 3.961003 6.203965 47 H 6.763422 10.822331 14.447698 8.406654 9.668263 48 H 7.096962 9.889624 12.319901 6.203487 8.333855 6 7 8 9 10 6 N 0.000000 7 N 5.198926 0.000000 8 N 7.022593 2.251759 0.000000 9 N 7.588299 10.907426 12.993779 0.000000 10 C 3.203604 2.955887 4.401565 10.335906 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571688 2.419927 3.593915 10.417885 1.543447 13 C 4.634503 3.282764 4.147002 11.753355 1.526402 14 C 2.980105 5.376521 6.881285 10.009043 2.538993 15 C 1.294806 4.923761 6.454157 8.844155 2.525775 16 C 5.503391 4.074001 4.243036 12.870095 2.558148 17 C 5.433193 3.603212 4.520608 12.107344 2.540244 18 C 1.375602 6.059652 7.810450 6.845168 4.387781 19 C 6.825221 4.961068 4.703905 14.153538 3.846275 20 C 6.768043 4.570373 4.956939 13.451834 3.829383 21 C 6.077101 2.197288 1.320604 12.465419 3.520352 22 C 2.309027 6.450712 7.899286 7.753630 4.738971 23 C 7.344330 5.143727 5.022599 14.391897 4.310510 24 C 2.447715 6.828986 8.740633 5.378872 5.501712 25 C 6.504361 1.320374 1.351967 12.056254 4.057656 26 C 3.733668 7.964327 9.783076 4.820105 6.772572 27 C 2.818809 6.726128 8.820977 4.821162 5.583850 28 C 4.864076 8.859512 10.766901 3.501709 7.874922 29 C 4.200172 7.760706 9.897570 3.502327 6.875008 30 C 5.054680 8.772021 10.823411 2.586346 7.923615 31 C 6.447316 9.923550 12.000354 1.159432 9.242821 32 H 3.318513 4.918137 5.905807 10.903841 2.133096 33 H 3.009290 2.714331 4.196647 9.447889 2.149971 34 H 3.970120 3.295145 3.911263 11.019843 2.194021 35 H 2.724921 5.315169 7.083203 9.201409 2.808496 36 H 4.012177 5.451106 6.766307 10.954639 2.749904 37 H 3.220521 6.383692 7.831296 10.052184 3.485320 38 H 3.785398 2.023708 4.124753 9.701139 1.926958 39 H 5.190211 3.553060 4.895174 11.388042 2.706831 40 H 7.567110 5.763454 5.184494 15.004701 4.704684 41 H 7.498281 5.178854 5.597462 13.841098 4.699171 42 H 6.380137 3.221573 2.148080 13.023983 3.914667 43 H 3.348277 7.279869 8.623240 7.724595 5.746873 44 H 7.235155 2.096529 2.143890 12.302888 4.891473 45 H 4.094129 8.310502 9.963951 5.620194 7.047796 46 H 2.436317 6.033366 8.186758 5.638310 4.822938 47 H 5.827645 9.778992 11.618082 3.482617 8.843533 48 H 4.826863 7.952582 10.154584 3.483842 7.215683 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394551 5.859305 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855177 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374468 22 C 3.902165 4.470803 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918520 5.535127 6.990656 5.288240 3.573483 25 C 5.581914 3.463481 3.999213 6.491244 6.155765 26 C 6.147304 6.638941 8.275037 6.577955 4.716045 27 C 5.190248 5.836605 7.009414 5.292757 4.106865 28 C 7.333151 7.781372 9.375354 7.636067 5.959616 29 C 6.548327 7.106771 8.274728 6.556231 5.488581 30 C 7.509684 7.990283 9.379765 7.630761 6.286761 31 C 8.881304 9.319000 10.677037 8.928587 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715432 1.085561 2.893358 4.193994 3.011096 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154905 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943567 2.859406 3.756027 6.230377 5.513560 43 H 4.933836 5.327187 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010412 45 H 6.334662 6.777473 8.535784 6.905206 4.843904 46 H 4.534673 5.273775 6.173951 4.508203 3.698186 47 H 8.271243 8.664136 10.352611 8.618356 6.853760 48 H 7.007783 7.566767 8.529123 6.864897 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183927 6.830072 4.136320 4.805875 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884233 7.712988 1.466531 9.227955 9.081441 25 C 4.524541 4.140071 7.341905 5.119407 4.771189 26 C 9.088656 9.062314 2.503127 10.449567 10.429618 27 C 8.083612 7.493236 2.473752 9.371948 8.858383 28 C 10.279478 10.050052 3.768673 11.630495 11.427487 29 C 9.398928 8.655107 3.749947 10.668675 10.007284 30 C 10.423454 9.872594 4.258852 11.734936 11.240862 31 C 11.765864 11.086583 5.685746 13.061317 12.442740 32 H 2.761966 3.826883 4.305871 3.979019 4.792620 33 H 4.117499 4.453788 3.623424 5.440114 5.704456 34 H 2.948089 4.201561 4.643225 4.234828 5.203654 35 H 4.563077 3.784564 4.041441 5.579337 4.944271 36 H 3.389059 2.933426 5.317397 4.164085 3.785491 37 H 4.564712 4.566466 4.301985 5.517952 5.515591 38 H 3.951068 2.847706 4.891039 4.997440 4.156181 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695137 7.058894 4.013348 5.210046 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392497 4.653826 8.080507 5.858778 5.166822 45 H 9.207566 9.450931 2.733346 10.575033 10.795976 46 H 7.326674 6.542218 2.658614 8.566887 7.892365 47 H 11.205720 11.074146 4.641507 12.567282 12.451734 48 H 9.739392 8.740305 4.614599 10.950955 10.054614 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886285 2.532457 9.735852 0.000000 25 C 2.086434 7.654701 5.205124 8.112676 0.000000 26 C 8.909300 3.020018 11.032709 1.398887 9.209003 27 C 8.119659 3.764361 9.686123 1.398585 8.008346 28 C 9.988972 4.399600 12.127848 2.417356 10.085512 29 C 9.289140 4.943650 10.911632 2.417915 8.997973 30 C 10.165473 5.203435 12.077606 2.792527 9.993182 31 C 11.419149 6.606940 13.342026 4.219441 11.104232 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650611 3.879576 34 H 2.642879 4.400804 5.188585 5.927334 4.126346 35 H 6.314420 4.843178 5.707563 4.821360 6.492526 36 H 5.973636 5.788565 4.300930 6.341780 6.424281 37 H 6.864322 4.693500 5.911396 5.330636 7.509958 38 H 3.744676 5.588613 5.044690 5.591323 3.222818 39 H 4.670500 7.182325 3.363508 7.316373 4.219305 40 H 4.586922 8.499826 2.156208 9.956161 5.816188 41 H 5.637983 9.353351 2.136689 9.739548 5.280761 42 H 1.077129 6.817871 4.894059 8.228499 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502537 5.730902 8.723103 1.077017 45 H 9.006342 2.722202 11.278177 2.156294 9.524885 46 H 7.535404 4.024989 8.783397 2.139035 7.321141 47 H 10.824892 5.058447 13.115064 3.397051 10.979399 48 H 9.656375 5.881785 11.060921 3.397835 9.150999 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699337 4.992777 6.805589 6.224020 7.036305 34 H 6.921585 6.437998 8.156846 7.749749 8.526920 35 H 6.170796 4.572737 7.095831 5.753410 6.921179 36 H 7.649788 6.266581 8.689795 7.495008 8.626081 37 H 6.513935 5.464321 7.587814 6.704095 7.674491 38 H 6.889906 5.285960 7.752679 6.363159 7.526847 39 H 8.694258 6.918776 9.574090 7.988505 9.264279 40 H 11.120963 10.205869 12.350390 11.529936 12.542404 41 H 11.113007 9.383753 12.036149 10.452881 11.739906 42 H 9.186286 8.616976 10.345267 9.841853 10.648119 43 H 2.911302 4.307346 4.244286 5.305650 5.283324 44 H 9.822294 8.478713 10.597174 9.360025 10.388490 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353816 3.321063 0.000000 34 H 9.896316 2.563568 1.772995 0.000000 35 H 8.156642 3.051466 4.239088 4.683860 0.000000 36 H 9.894942 2.504063 4.717409 4.515152 1.770931 37 H 8.972045 2.479231 4.892864 4.822441 1.768374 38 H 8.698504 4.021748 2.540859 3.480892 3.450643 39 H 10.410070 4.273450 4.487583 4.651951 3.447232 40 H 13.895270 4.515574 6.118433 4.701899 6.463238 41 H 12.877277 5.761171 6.552450 6.205404 5.490120 42 H 11.948030 4.685822 3.632261 2.541241 6.706199 43 H 6.616601 5.156179 4.594612 5.160998 5.901276 44 H 11.411840 6.843175 4.766498 5.174297 7.101723 45 H 4.570689 6.835724 5.863917 6.895693 6.655777 46 H 4.585742 5.542420 4.546526 5.975107 3.686223 47 H 2.666960 8.938338 7.671295 8.973340 8.122378 48 H 2.667270 8.012594 6.738439 8.308616 5.950978 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386700 0.000000 40 H 4.987672 6.187945 5.968681 4.938585 0.000000 41 H 4.433098 6.198563 4.711742 2.494348 4.285583 42 H 6.208409 6.989260 4.556677 5.338012 4.228537 43 H 6.830616 5.666815 6.563637 8.233908 9.337643 44 H 7.101280 8.264533 3.740176 4.576364 6.584161 45 H 7.984623 6.762898 7.384460 9.194489 11.159272 46 H 5.409878 4.812741 4.422581 5.913480 9.450826 47 H 9.684522 8.516956 8.763518 10.624097 13.250553 48 H 7.715666 7.083148 6.482994 7.969884 11.868073 41 42 43 44 45 41 H 0.000000 42 H 6.128260 0.000000 43 H 10.392200 7.464406 0.000000 44 H 5.476638 4.155445 9.289770 0.000000 45 H 11.552509 9.163640 2.249081 10.215530 0.000000 46 H 8.370981 8.092544 4.774355 7.764066 4.281443 47 H 13.082156 11.136259 4.693235 11.498767 2.449256 48 H 10.394275 10.294834 6.323545 9.404099 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253298969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855089959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2788 2600. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1291 809. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000636 -0.000003345 -0.000002155 2 9 0.000000404 -0.000003529 -0.000000963 3 9 0.000000114 -0.000000204 -0.000000696 4 8 -0.000000085 0.000001292 0.000000590 5 7 -0.000000640 -0.000001790 0.000003036 6 7 0.000000388 0.000000162 -0.000001396 7 7 -0.000001098 -0.000000292 0.000003976 8 7 -0.000001091 -0.000002333 0.000004897 9 7 -0.000000440 0.000005243 0.000000596 10 6 0.000000046 -0.000000397 -0.000000049 11 6 0.000000483 -0.000000596 -0.000001943 12 6 -0.000000165 -0.000001839 0.000001386 13 6 0.000000028 -0.000000335 -0.000000236 14 6 0.000000693 0.000000990 -0.000003162 15 6 0.000000433 -0.000001029 -0.000001715 16 6 0.000000271 -0.000001932 -0.000000567 17 6 -0.000000066 0.000001336 0.000000095 18 6 0.000000316 -0.000000570 -0.000001353 19 6 0.000000262 -0.000001897 -0.000000839 20 6 -0.000000094 0.000001395 -0.000000085 21 6 -0.000000578 -0.000003072 0.000003778 22 6 0.000000582 -0.000002489 -0.000001647 23 6 0.000000226 -0.000000202 -0.000000520 24 6 0.000000183 0.000000628 -0.000000944 25 6 -0.000001230 -0.000000437 0.000005429 26 6 0.000000216 -0.000000078 -0.000000987 27 6 -0.000000028 0.000002512 -0.000000420 28 6 0.000000081 0.000001106 -0.000000557 29 6 -0.000000220 0.000003711 -0.000000119 30 6 -0.000000162 0.000003003 -0.000000072 31 6 -0.000000154 0.000004182 0.000000218 32 1 0.000000651 -0.000001882 -0.000002474 33 1 -0.000000310 -0.000001677 0.000001715 34 1 -0.000000051 -0.000003302 0.000000802 35 1 0.000000525 0.000002279 -0.000002685 36 1 0.000000713 0.000001329 -0.000003323 37 1 0.000001046 0.000000734 -0.000004569 38 1 -0.000000582 0.000001465 0.000001928 39 1 -0.000000248 0.000002595 0.000000420 40 1 0.000000437 -0.000003177 -0.000001147 41 1 -0.000000164 0.000002694 0.000000134 42 1 -0.000000540 -0.000004436 0.000003129 43 1 0.000000582 -0.000003417 -0.000001678 44 1 -0.000001513 0.000000348 0.000006326 45 1 0.000000383 -0.000001523 -0.000001304 46 1 -0.000000044 0.000003033 -0.000000466 47 1 0.000000121 0.000000580 -0.000000617 48 1 -0.000000317 0.000005164 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006326 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000040 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= -1.82D-11 DEPred=-2.45D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00127 0.00262 0.00334 0.00394 0.00654 Eigenvalues --- 0.00826 0.00998 0.01406 0.01531 0.01595 Eigenvalues --- 0.01747 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02258 0.02285 0.02298 Eigenvalues --- 0.02311 0.02320 0.02323 0.02334 0.02495 Eigenvalues --- 0.02532 0.02567 0.03244 0.03546 0.04121 Eigenvalues --- 0.04959 0.05225 0.05308 0.05554 0.05675 Eigenvalues --- 0.05756 0.05950 0.06007 0.06412 0.06561 Eigenvalues --- 0.07596 0.08169 0.08638 0.09273 0.12455 Eigenvalues --- 0.14946 0.15494 0.15628 0.15931 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16014 0.16015 Eigenvalues --- 0.16033 0.16076 0.16115 0.16855 0.17228 Eigenvalues --- 0.18104 0.19911 0.20868 0.22042 0.22197 Eigenvalues --- 0.22716 0.23207 0.23285 0.23990 0.24099 Eigenvalues --- 0.24299 0.24653 0.24766 0.25015 0.25077 Eigenvalues --- 0.25142 0.25913 0.26724 0.27484 0.27996 Eigenvalues --- 0.28981 0.29639 0.30183 0.30506 0.32298 Eigenvalues --- 0.33371 0.33739 0.33999 0.34823 0.34978 Eigenvalues --- 0.35055 0.35090 0.35320 0.35417 0.35826 Eigenvalues --- 0.35934 0.35948 0.35981 0.36059 0.36103 Eigenvalues --- 0.36181 0.36428 0.36548 0.36595 0.36774 Eigenvalues --- 0.37519 0.41490 0.42412 0.43019 0.43161 Eigenvalues --- 0.43689 0.44913 0.46169 0.46731 0.47162 Eigenvalues --- 0.47436 0.47461 0.48169 0.48346 0.48693 Eigenvalues --- 0.48842 0.50202 0.50538 0.50832 0.52812 Eigenvalues --- 0.53715 0.53941 0.56365 0.57329 0.62004 Eigenvalues --- 0.64389 0.65615 1.28367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.58259832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58088 0.41912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 0.00000 -0.00000 2.61413 R35 2.03877 0.00000 -0.00000 0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 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0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 -0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 -0.00000 0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 -0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 -0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 -0.00000 0.00000 2.05910 A44 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 0.00000 2.20853 A48 2.04413 -0.00000 -0.00000 0.00000 -0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 -0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A54 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 -0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 -0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 -0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 -0.00000 0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 0.00000 -0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 -0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 -0.00000 0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 -0.00000 -0.00000 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D7 1.31515 0.00000 -0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 -0.00000 0.00000 0.01482 D10 -1.01275 0.00000 -0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 -0.00000 0.00000 0.00000 1.06231 D12 3.13015 -0.00000 -0.00000 0.00000 0.00000 3.13015 D13 1.96865 0.00000 -0.00000 0.00001 0.00001 1.96865 D14 -2.23948 0.00000 -0.00000 0.00001 0.00001 -2.23947 D15 -0.17164 0.00000 -0.00000 0.00001 0.00001 -0.17163 D16 -0.02124 0.00000 -0.00000 0.00000 0.00000 -0.02124 D17 3.12625 -0.00000 -0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 -0.00000 -0.00000 -0.00000 -0.00000 -3.01556 D19 0.13194 -0.00000 -0.00000 -0.00000 -0.00000 0.13193 D20 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00446 D21 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D22 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D23 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D24 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D25 3.13216 0.00000 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0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 -0.00000 0.00000 -0.00590 D85 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13840 D87 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05888 0.00000 0.00003 0.00000 0.00003 -3.05885 D90 0.08251 0.00000 0.00003 0.00000 0.00003 0.08255 D91 0.08574 0.00000 0.00003 0.00000 0.00003 0.08577 D92 -3.05605 0.00000 0.00003 0.00000 0.00003 -3.05602 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D109 -0.00189 0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D111 3.13344 0.00000 -0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.309505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570514 2.601825 2 9 0 -3.556455 -0.945747 1.733661 3 9 0 -6.924676 -0.955654 -1.506382 4 8 0 -0.782366 0.315537 -1.214387 5 7 0 -2.183183 1.986170 0.810089 6 7 0 1.563174 -1.044158 0.236817 7 7 0 -1.974615 2.727566 -0.298797 8 7 0 -3.796965 3.457341 0.804329 9 7 0 8.658695 0.774893 -1.744828 10 6 0 -1.502784 -0.184666 -0.115631 11 6 0 -0.864158 -1.546705 0.272604 12 6 0 -1.375814 0.813211 1.054988 13 6 0 -2.968340 -0.395541 -0.486548 14 6 0 -0.773675 -2.474257 -0.935789 15 6 0 0.491472 -1.365348 0.888594 16 6 0 -3.929329 -0.768452 0.445790 17 6 0 -3.407584 -0.220045 -1.795905 18 6 0 2.655854 -0.935376 1.065369 19 6 0 -5.260858 -0.963149 0.138697 20 6 0 -4.734912 -0.405266 -2.157410 21 6 0 -3.278556 2.424600 1.443621 22 6 0 2.396177 -1.184068 2.385802 23 6 0 -5.638404 -0.773934 -1.178601 24 6 0 3.952383 -0.572936 0.483678 25 6 0 -2.967401 3.596912 -0.254046 26 6 0 5.120588 -0.540785 1.252539 27 6 0 4.028779 -0.250251 -0.875026 28 6 0 6.331270 -0.193791 0.685545 29 6 0 5.234901 0.097420 -1.453351 30 6 0 6.394913 0.127973 -0.674327 31 6 0 7.643801 0.485058 -1.264965 32 1 0 -1.519387 -1.987157 1.024916 33 1 0 -0.332465 1.112525 1.137375 34 1 0 -1.699284 0.378655 1.995716 35 1 0 -0.097711 -2.051139 -1.674378 36 1 0 -1.754213 -2.608784 -1.389368 37 1 0 -0.395095 -3.448627 -0.632390 38 1 0 -1.020617 1.253153 -1.304478 39 1 0 -2.679143 0.062809 -2.540887 40 1 0 -5.972220 -1.247812 0.898232 41 1 0 -5.068746 -0.268251 -3.174901 42 1 0 -3.646968 1.972254 2.349084 43 1 0 3.070682 -1.162178 3.224199 44 1 0 -3.088501 4.355630 -1.008795 45 1 0 5.089025 -0.794131 2.302667 46 1 0 3.126096 -0.275627 -1.466791 47 1 0 7.228948 -0.172694 1.286100 48 1 0 5.285598 0.346152 -2.503477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522106 4.239976 6.279265 0.000000 5 N 4.942344 3.366749 6.041699 2.975199 0.000000 6 N 2.557715 5.334869 8.665459 3.075114 4.852497 7 N 5.854584 4.486239 6.287089 2.842120 1.350110 8 N 7.009113 4.506516 5.881877 4.799370 2.183729 9 N 9.329629 12.816801 15.680979 9.467101 11.204513 10 C 3.788362 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545004 2.882660 6.362340 2.397899 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953959 4.148033 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804038 2.978350 4.288661 16 C 5.208521 1.352435 3.580241 3.719489 3.281719 17 C 6.196506 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248160 9.919722 4.310850 5.658346 19 C 6.518452 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586539 21 C 5.786247 3.394200 5.781248 4.212377 1.339189 22 C 1.710787 5.992988 10.103444 5.031234 5.788248 23 C 7.460362 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621292 11.064232 5.107901 6.655880 25 C 6.973544 4.993367 6.160701 4.057592 2.083716 26 C 4.694502 8.699801 12.364148 6.454756 7.741210 27 C 4.962211 8.051381 10.994289 4.856171 6.813931 28 C 6.065377 9.971514 13.457530 7.380581 8.789974 29 C 6.276753 9.409208 12.205208 6.025959 7.982387 30 C 6.749415 10.294708 13.389475 7.200013 8.901692 31 C 8.172471 11.682667 14.641533 8.428024 10.155235 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240582 3.871196 7.397572 2.523566 2.072565 34 H 3.183495 2.296039 6.430381 3.339085 2.055231 35 H 4.384613 4.979913 6.916341 2.506292 5.178961 36 H 4.821518 3.970778 5.429569 3.086545 5.112262 37 H 3.909505 4.675126 7.043735 3.828528 5.900425 38 H 5.132738 4.527242 6.306941 0.971598 2.521957 39 H 6.389904 4.478686 4.486872 2.328356 3.895426 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411935 42 H 5.647367 2.983566 5.846420 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060583 6.583549 44 H 7.927249 5.987040 6.570660 4.656488 3.121264 45 H 4.424297 8.665511 12.604125 6.933561 7.927350 46 H 4.889410 7.439654 10.073829 3.960967 6.203898 47 H 6.763423 10.822330 14.447701 8.406661 9.668272 48 H 7.096960 9.889603 12.319890 6.203457 8.333790 6 7 8 9 10 6 N 0.000000 7 N 5.198917 0.000000 8 N 7.022582 2.251759 0.000000 9 N 7.588299 10.907392 12.993737 0.000000 10 C 3.203599 2.955887 4.401568 10.335894 0.000000 11 C 2.479067 4.452977 5.824480 10.007226 1.553615 12 C 3.571677 2.419928 3.593915 10.417860 1.543447 13 C 4.634499 3.282763 4.147008 11.753345 1.526402 14 C 2.980109 5.376521 6.881289 10.009052 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503388 4.073998 4.243040 12.870084 2.558148 17 C 5.433191 3.603213 4.520619 12.107337 2.540244 18 C 1.375602 6.059648 7.810441 6.845168 4.387778 19 C 6.825218 4.961065 4.703910 14.153530 3.846275 20 C 6.768042 4.570374 4.956952 13.451829 3.829383 21 C 6.077090 2.197288 1.320604 12.465380 3.520355 22 C 2.309027 6.450719 7.899288 7.753629 4.738973 23 C 7.344328 5.143725 5.022608 14.391891 4.310510 24 C 2.447715 6.828974 8.740615 5.378871 5.501706 25 C 6.504351 1.320374 1.351967 12.056215 4.057658 26 C 3.733667 7.964337 9.783080 4.820105 6.772575 27 C 2.818810 6.726081 8.820926 4.821162 5.583831 28 C 4.864074 8.859514 10.766895 3.501709 7.874921 29 C 4.200172 7.760656 9.897514 3.502327 6.874989 30 C 5.054679 8.771996 10.823377 2.586346 7.923605 31 C 6.447316 9.923520 12.000316 1.159432 9.242810 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009275 2.714333 4.196646 9.447859 2.149971 34 H 3.970108 3.295145 3.911263 11.019819 2.194021 35 H 2.724925 5.315169 7.083207 9.201417 2.808496 36 H 4.012180 5.451105 6.766314 10.954647 2.749904 37 H 3.220529 6.383692 7.831300 10.052201 3.485320 38 H 3.785394 2.023709 4.124756 9.701120 1.926958 39 H 5.190210 3.553064 4.895186 11.388036 2.706831 40 H 7.567107 5.763450 5.184498 15.004691 4.704684 41 H 7.498281 5.178855 5.597476 13.841094 4.699171 42 H 6.380125 3.221573 2.148080 13.023944 3.914670 43 H 3.348277 7.279878 8.623242 7.724595 5.746876 44 H 7.235147 2.096529 2.143890 12.302847 4.891475 45 H 4.094127 8.310534 9.963978 5.620195 7.047806 46 H 2.436318 6.033294 8.186685 5.638310 4.822908 47 H 5.827644 9.779006 11.618090 3.482617 8.843536 48 H 4.826863 7.952511 10.154508 3.483841 7.215657 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394544 5.859303 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855181 5.814930 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374465 22 C 3.902165 4.470806 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535113 6.990652 5.288244 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147302 6.638943 8.275039 6.577950 4.716044 27 C 5.190248 5.836568 7.009400 5.292774 4.106864 28 C 7.333149 7.781368 9.375354 7.636065 5.959616 29 C 6.548327 7.106734 8.274714 6.556247 5.488581 30 C 7.509683 7.990261 9.379757 7.630768 6.286760 31 C 8.881303 9.318976 10.677028 8.928595 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464767 41 H 5.585544 5.718328 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230382 5.513556 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334660 6.777492 8.535791 6.905192 4.843902 46 H 4.534673 5.273721 6.173930 4.508232 3.698185 47 H 8.271242 8.664141 10.352614 8.618350 6.853759 48 H 7.007783 7.566718 8.529103 6.864921 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742691 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183937 6.830062 4.136326 4.805886 22 C 6.629360 7.218010 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884228 7.712986 1.466531 9.227951 9.081439 25 C 4.524541 4.140078 7.341899 5.119409 4.771196 26 C 9.088656 9.062318 2.503127 10.449567 10.429620 27 C 8.083599 7.493225 2.473752 9.371937 8.858375 28 C 10.279476 10.050053 3.768673 11.630494 11.427489 29 C 9.398914 8.655096 3.749946 10.668663 10.007275 30 C 10.423446 9.872589 4.258851 11.734929 11.240858 31 C 11.765854 11.086577 5.685746 13.061309 12.442736 32 H 2.761965 3.826879 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623415 5.440114 5.704458 34 H 2.948088 4.201562 4.643216 4.234827 5.203655 35 H 4.563080 3.784566 4.041443 5.579341 4.944274 36 H 3.389064 2.933425 5.317398 4.164091 3.785491 37 H 4.564715 4.566465 4.301988 5.517955 5.515590 38 H 3.951067 2.847705 4.891040 4.997438 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695148 7.058881 4.013357 5.210058 43 H 7.541534 8.249667 2.209994 8.886759 9.511147 44 H 5.392497 4.653833 8.080503 5.858778 5.166828 45 H 9.207571 9.450939 2.733346 10.575037 10.795983 46 H 7.326655 6.542201 2.658614 8.566871 7.892351 47 H 11.205721 11.074151 4.641507 12.567283 12.451738 48 H 9.739374 8.740289 4.614599 10.950940 10.054601 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761886 8.799299 0.000000 24 C 7.886266 2.532456 9.735849 0.000000 25 C 2.086434 7.654707 5.205128 8.112661 0.000000 26 C 8.909301 3.020019 11.032711 1.398886 9.209011 27 C 8.119612 3.764360 9.686115 1.398585 8.008296 28 C 9.988965 4.399600 12.127848 2.417355 10.085511 29 C 9.289089 4.943649 10.911623 2.417915 8.997918 30 C 10.165442 5.203435 12.077601 2.792527 9.993152 31 C 11.419113 6.606939 13.342020 4.219440 11.104197 32 H 4.767976 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778677 6.088963 4.650594 3.879577 34 H 2.642878 4.400804 5.188585 5.927320 4.126346 35 H 6.314423 4.843176 5.707567 4.821364 6.492530 36 H 5.973642 5.788563 4.300934 6.341783 6.424285 37 H 6.864325 4.693496 5.911397 5.330644 7.509961 38 H 3.744679 5.588622 5.044688 5.591318 3.222821 39 H 4.670510 7.182329 3.363508 7.316373 4.219315 40 H 4.586926 8.499823 2.156208 9.956156 5.816187 41 H 5.637994 9.353353 2.136689 9.739548 5.280770 42 H 1.077129 6.817867 4.894071 8.228479 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438339 44 H 3.127194 8.502544 5.730905 8.723090 1.077017 45 H 9.006365 2.722204 11.278181 2.156294 9.524917 46 H 7.535337 4.024987 8.783384 2.139035 7.321066 47 H 10.824897 5.058448 13.115067 3.397051 10.979412 48 H 9.656307 5.881784 11.060909 3.397835 9.150921 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366442 33 H 5.699340 4.992731 6.805584 6.223975 7.036279 34 H 6.921585 6.437965 8.156841 7.749715 8.526899 35 H 6.170791 4.572754 7.095829 5.753426 6.921185 36 H 7.649783 6.266596 8.689793 7.495022 8.626088 37 H 6.513928 5.464351 7.587812 6.704124 7.674506 38 H 6.889916 5.285930 7.752683 6.363128 7.526833 39 H 8.694263 6.918766 9.574093 7.988494 9.264276 40 H 11.120962 10.205858 12.350387 11.529924 12.542396 41 H 11.113011 9.383747 12.036152 10.452875 11.739904 42 H 9.186284 8.616931 10.345257 9.841804 10.648087 43 H 2.911304 4.307344 4.244287 5.305649 5.283324 44 H 9.822304 8.478662 10.597175 9.359969 10.388460 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353788 3.321064 0.000000 34 H 9.896293 2.563568 1.772995 0.000000 35 H 8.156650 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972061 2.479232 4.892862 4.822441 1.768374 38 H 8.698487 4.021748 2.540861 3.480893 3.450642 39 H 10.410065 4.273447 4.487585 4.651952 3.447232 40 H 13.895261 4.515572 6.118433 4.701898 6.463243 41 H 12.877274 5.761167 6.552452 6.205405 5.490123 42 H 11.947994 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594618 5.160999 5.901274 44 H 11.411804 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835721 5.863941 6.895708 6.655764 46 H 4.585742 5.542423 4.546459 5.975060 3.686254 47 H 2.666960 8.938337 7.671302 8.973342 8.122372 48 H 2.667270 8.012597 6.738380 8.308572 5.951002 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052687 4.603197 2.386700 0.000000 40 H 4.987678 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208417 6.989264 4.556680 5.338022 4.228545 43 H 6.830614 5.666810 6.563648 8.233912 9.337640 44 H 7.101283 8.264535 3.740179 4.576374 6.584159 45 H 7.984611 6.762875 7.384484 9.194499 11.159274 46 H 5.409902 4.812789 4.422528 5.913462 9.450811 47 H 9.684516 8.516946 8.763530 10.624103 13.250552 48 H 7.715687 7.083190 6.482947 7.969867 11.868058 41 42 43 44 45 41 H 0.000000 42 H 6.128273 0.000000 43 H 10.392203 7.464403 0.000000 44 H 5.476647 4.155445 9.289779 0.000000 45 H 11.552516 9.163657 2.249087 10.215565 0.000000 46 H 8.370970 8.092482 4.774351 7.763989 4.281442 47 H 13.082161 11.136259 4.693238 11.498783 2.449257 48 H 10.394264 10.294770 6.323542 9.404017 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898401 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256210412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858001471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3400 3104. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000704 -0.000003316 -0.000002077 2 9 0.000000397 -0.000003535 -0.000000899 3 9 0.000000178 -0.000000195 -0.000000680 4 8 -0.000000223 0.000001394 0.000000621 5 7 -0.000000667 -0.000001772 0.000002994 6 7 0.000000344 0.000000191 -0.000001473 7 7 -0.000000920 -0.000000244 0.000004043 8 7 -0.000001156 -0.000002347 0.000005215 9 7 -0.000000405 0.000005204 0.000000586 10 6 0.000000027 -0.000000322 0.000000007 11 6 0.000000467 -0.000000649 -0.000001958 12 6 -0.000000226 -0.000001888 0.000001362 13 6 0.000000062 -0.000000314 -0.000000203 14 6 0.000000710 0.000001023 -0.000003210 15 6 0.000000436 -0.000001073 -0.000001719 16 6 0.000000241 -0.000001898 -0.000000658 17 6 -0.000000079 0.000001348 0.000000090 18 6 0.000000346 -0.000000613 -0.000001271 19 6 0.000000300 -0.000001909 -0.000000808 20 6 -0.000000057 0.000001410 -0.000000085 21 6 -0.000000690 -0.000003100 0.000003705 22 6 0.000000502 -0.000002496 -0.000001625 23 6 0.000000128 -0.000000227 -0.000000532 24 6 0.000000223 0.000000629 -0.000000918 25 6 -0.000001162 -0.000000654 0.000005216 26 6 0.000000230 -0.000000049 -0.000000949 27 6 -0.000000013 0.000002501 -0.000000505 28 6 0.000000070 0.000001129 -0.000000575 29 6 -0.000000139 0.000003688 -0.000000105 30 6 -0.000000105 0.000003015 -0.000000159 31 6 -0.000000314 0.000004204 0.000000284 32 1 0.000000689 -0.000001908 -0.000002471 33 1 -0.000000322 -0.000001673 0.000001691 34 1 -0.000000010 -0.000003289 0.000000761 35 1 0.000000514 0.000002256 -0.000002663 36 1 0.000000725 0.000001331 -0.000003310 37 1 0.000001046 0.000000733 -0.000004558 38 1 -0.000000532 0.000001453 0.000001923 39 1 -0.000000234 0.000002608 0.000000412 40 1 0.000000437 -0.000003182 -0.000001154 41 1 -0.000000168 0.000002698 0.000000124 42 1 -0.000000507 -0.000004400 0.000003074 43 1 0.000000558 -0.000003420 -0.000001695 44 1 -0.000001530 0.000000397 0.000006303 45 1 0.000000387 -0.000001490 -0.000001320 46 1 -0.000000052 0.000003016 -0.000000468 47 1 0.000000115 0.000000595 -0.000000604 48 1 -0.000000323 0.000005137 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000016 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 19 110 DE= -9.09D-13 DEPred=-1.31D-11 R= 6.95D-02 Trust test= 6.95D-02 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00251 0.00321 0.00362 0.00659 Eigenvalues --- 0.00814 0.00995 0.01410 0.01528 0.01594 Eigenvalues --- 0.01748 0.01883 0.01967 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02241 0.02252 0.02258 0.02286 0.02298 Eigenvalues --- 0.02310 0.02320 0.02323 0.02334 0.02493 Eigenvalues --- 0.02532 0.02567 0.03237 0.03548 0.04130 Eigenvalues --- 0.04959 0.05221 0.05303 0.05554 0.05676 Eigenvalues --- 0.05755 0.05933 0.06016 0.06428 0.06683 Eigenvalues --- 0.07610 0.08215 0.08628 0.09292 0.12415 Eigenvalues --- 0.15067 0.15493 0.15612 0.15932 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16016 Eigenvalues --- 0.16033 0.16076 0.16116 0.16833 0.17241 Eigenvalues --- 0.18132 0.19881 0.20882 0.22033 0.22198 Eigenvalues --- 0.22723 0.23234 0.23275 0.24006 0.24116 Eigenvalues --- 0.24315 0.24660 0.24779 0.25017 0.25073 Eigenvalues --- 0.25145 0.25907 0.26720 0.27496 0.28045 Eigenvalues --- 0.28957 0.29610 0.30098 0.30496 0.32325 Eigenvalues --- 0.33367 0.33723 0.34048 0.34806 0.34978 Eigenvalues --- 0.35053 0.35085 0.35317 0.35412 0.35829 Eigenvalues --- 0.35934 0.35948 0.35981 0.36059 0.36104 Eigenvalues --- 0.36180 0.36435 0.36548 0.36592 0.36777 Eigenvalues --- 0.37523 0.41509 0.42419 0.43021 0.43223 Eigenvalues --- 0.43698 0.44921 0.46192 0.46708 0.47147 Eigenvalues --- 0.47422 0.47483 0.48168 0.48354 0.48685 Eigenvalues --- 0.48823 0.50162 0.50541 0.50859 0.52837 Eigenvalues --- 0.53706 0.53943 0.56323 0.57313 0.62023 Eigenvalues --- 0.64257 0.65632 1.28401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.11652511D-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= 1.26626729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07475 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 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0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.660414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570494 2.601821 2 9 0 -3.556458 -0.945766 1.733654 3 9 0 -6.924672 -0.955659 -1.506396 4 8 0 -0.782368 0.315558 -1.214377 5 7 0 -2.183199 1.986168 0.810109 6 7 0 1.563179 -1.044154 0.236811 7 7 0 -1.974631 2.727574 -0.298771 8 7 0 -3.796991 3.457328 0.804354 9 7 0 8.658713 0.774847 -1.744835 10 6 0 -1.502787 -0.184657 -0.115626 11 6 0 -0.864154 -1.546697 0.272598 12 6 0 -1.375824 0.813211 1.055000 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773668 -2.474239 -0.935802 15 6 0 0.491475 -1.365339 0.888589 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407583 -0.220029 -1.795905 18 6 0 2.655858 -0.935367 1.065364 19 6 0 -5.260857 -0.963161 0.138686 20 6 0 -4.734909 -0.405253 -2.157415 21 6 0 -3.278578 2.424586 1.443640 22 6 0 2.396178 -1.184051 2.385798 23 6 0 -5.638401 -0.773936 -1.178612 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967423 3.596913 -0.254017 26 6 0 5.120584 -0.540734 1.252547 27 6 0 4.028798 -0.250312 -0.875045 28 6 0 6.331269 -0.193752 0.685553 29 6 0 5.234924 0.097347 -1.453370 30 6 0 6.394926 0.127950 -0.674333 31 6 0 7.643817 0.485022 -1.264972 32 1 0 -1.519381 -1.987157 1.024907 33 1 0 -0.332478 1.112531 1.137394 34 1 0 -1.699295 0.378645 1.995724 35 1 0 -0.097706 -2.051114 -1.674388 36 1 0 -1.754206 -2.608766 -1.389381 37 1 0 -0.395085 -3.448610 -0.632410 38 1 0 -1.020623 1.253174 -1.304460 39 1 0 -2.679142 0.062836 -2.540883 40 1 0 -5.972219 -1.247836 0.898216 41 1 0 -5.068741 -0.268229 -3.174905 42 1 0 -3.646990 1.972229 2.349097 43 1 0 3.070682 -1.162160 3.224196 44 1 0 -3.088525 4.355637 -1.008760 45 1 0 5.089011 -0.794028 2.302688 46 1 0 3.126124 -0.275726 -1.466820 47 1 0 7.228938 -0.172614 1.286119 48 1 0 5.285631 0.346030 -2.503508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522095 4.239977 6.279265 0.000000 5 N 4.942330 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075118 4.852511 7 N 5.854568 4.486241 6.287088 2.842120 1.350110 8 N 7.009099 4.506517 5.881871 4.799369 2.183729 9 N 9.329630 12.816818 15.680989 9.467119 11.204557 10 C 3.788354 2.866478 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384486 3.809190 12 C 3.544990 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953966 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196502 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919724 4.310850 5.658356 19 C 6.518452 2.334352 2.339793 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586536 21 C 5.786235 3.394200 5.781243 4.212376 1.339189 22 C 1.710787 5.992992 10.103445 5.031227 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107907 6.655900 25 C 6.973528 4.993369 6.160697 4.057591 2.083716 26 C 4.694501 8.699803 12.364147 6.454749 7.741203 27 C 4.962213 8.051403 10.994300 4.856200 6.813992 28 C 6.065376 9.971519 13.457530 7.380580 8.789979 29 C 6.276755 9.409231 12.205221 6.025989 7.982451 30 C 6.749416 10.294723 13.389482 7.200027 8.901728 31 C 8.172472 11.682683 14.641541 8.428041 10.155277 32 H 2.789563 2.395099 6.057116 3.295463 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296040 6.430380 3.339085 2.055231 35 H 4.384618 4.979911 6.916337 2.506294 5.178962 36 H 4.821523 3.970772 5.429565 3.086546 5.112260 37 H 3.909517 4.675122 7.043733 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936103 2.573928 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588622 4.749471 5.411931 42 H 5.647357 2.983565 5.846414 4.863020 2.123997 43 H 2.443170 6.796141 11.060211 6.060576 6.583544 44 H 7.927233 5.987042 6.570656 4.656487 3.121263 45 H 4.424295 8.665504 12.604120 6.933543 7.927315 46 H 4.889414 7.439684 10.073847 3.961017 6.203989 47 H 6.763421 10.822330 14.447698 8.406653 9.668260 48 H 7.096962 9.889632 12.319908 6.203499 8.333878 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588300 10.907440 12.993792 0.000000 10 C 3.203606 2.955887 4.401567 10.335911 0.000000 11 C 2.479067 4.452977 5.824479 10.007228 1.553616 12 C 3.571691 2.419927 3.593915 10.417893 1.543447 13 C 4.634504 3.282763 4.147005 11.753360 1.526402 14 C 2.980104 5.376521 6.881287 10.009042 2.538993 15 C 1.294806 4.923762 6.454158 8.844156 2.525775 16 C 5.503393 4.073999 4.243038 12.870099 2.558148 17 C 5.433194 3.603210 4.520612 12.107349 2.540244 18 C 1.375602 6.059656 7.810452 6.845168 4.387782 19 C 6.825222 4.961066 4.703907 14.153542 3.846276 20 C 6.768044 4.570371 4.956944 13.451839 3.829383 21 C 6.077104 2.197288 1.320604 12.465430 3.520354 22 C 2.309027 6.450712 7.899285 7.753629 4.738970 23 C 7.344331 5.143725 5.022602 14.391901 4.310510 24 C 2.447715 6.828993 8.740638 5.378872 5.501714 25 C 6.504365 1.320374 1.351967 12.056269 4.057657 26 C 3.733668 7.964326 9.783073 4.820105 6.772571 27 C 2.818810 6.726147 8.820995 4.821162 5.583857 28 C 4.864076 8.859515 10.766900 3.501709 7.874922 29 C 4.200173 7.760726 9.897589 3.502326 6.875015 30 C 5.054680 8.772034 10.823421 2.586346 7.923619 31 C 6.447317 9.923564 12.000366 1.159432 9.242826 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009294 2.714332 4.196647 9.447899 2.149972 34 H 3.970122 3.295145 3.911263 11.019851 2.194021 35 H 2.724920 5.315170 7.083206 9.201407 2.808496 36 H 4.012176 5.451105 6.766309 10.954637 2.749903 37 H 3.220520 6.383692 7.831298 10.052181 3.485320 38 H 3.785402 2.023709 4.124756 9.701148 1.926958 39 H 5.190212 3.553059 4.895178 11.388047 2.706831 40 H 7.567111 5.763452 5.184496 15.004705 4.704684 41 H 7.498282 5.178852 5.597466 13.841102 4.699171 42 H 6.380140 3.221573 2.148080 13.023991 3.914668 43 H 3.348277 7.279870 8.623238 7.724595 5.746872 44 H 7.235160 2.096529 2.143890 12.302905 4.891474 45 H 4.094130 8.310494 9.963938 5.620194 7.047792 46 H 2.436317 6.033395 8.186785 5.638310 4.822949 47 H 5.827646 9.778990 11.618076 3.482617 8.843532 48 H 4.826863 7.952611 10.154612 3.483842 7.215693 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437279 4.369052 2.443102 4.855177 5.814931 20 C 4.710690 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374468 22 C 3.902165 4.470803 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535131 6.990658 5.288239 3.573483 25 C 5.581915 3.463481 3.999214 6.491246 6.155766 26 C 6.147304 6.638939 8.275037 6.577957 4.716045 27 C 5.190249 5.836617 7.009420 5.292752 4.106865 28 C 7.333151 7.781372 9.375355 7.636069 5.959617 29 C 6.548328 7.106784 8.274734 6.556227 5.488582 30 C 7.509685 7.990290 9.379769 7.630760 6.286761 31 C 8.881305 9.319008 10.677042 8.928586 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647355 6.464770 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756030 6.230379 5.513560 43 H 4.933836 5.327187 7.129316 5.814307 3.485492 44 H 6.436400 4.443110 4.781296 7.211871 7.010413 45 H 6.334663 6.777466 8.535781 6.905211 4.843904 46 H 4.534674 5.273794 6.173961 4.508195 3.698187 47 H 8.271244 8.664133 10.352611 8.618360 6.853760 48 H 7.007784 7.566784 8.529132 6.864891 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183931 6.830074 4.136322 4.805879 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357884 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081443 25 C 4.524541 4.140072 7.341908 5.119407 4.771190 26 C 9.088656 9.062314 2.503127 10.449567 10.429618 27 C 8.083618 7.493242 2.473753 9.371953 8.858388 28 C 10.279478 10.050053 3.768673 11.630496 11.427488 29 C 9.398934 8.655113 3.749947 10.668680 10.007290 30 C 10.423458 9.872598 4.258852 11.734939 11.240865 31 C 11.765868 11.086588 5.685746 13.061321 12.442745 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704457 34 H 2.948088 4.201561 4.643227 4.234827 5.203653 35 H 4.563077 3.784564 4.041441 5.579337 4.944272 36 H 3.389059 2.933425 5.317396 4.164085 3.785490 37 H 4.564711 4.566465 4.301985 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695141 7.058894 4.013353 5.210051 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392497 4.653827 8.080510 5.858777 5.166822 45 H 9.207563 9.450929 2.733346 10.575031 10.795974 46 H 7.326683 6.542227 2.658615 8.566894 7.892372 47 H 11.205720 11.074146 4.641507 12.567281 12.451734 48 H 9.739400 8.740314 4.614600 10.950962 10.054622 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761880 8.799300 0.000000 24 C 7.886289 2.532456 9.735854 0.000000 25 C 2.086434 7.654701 5.205124 8.112682 0.000000 26 C 8.909296 3.020017 11.032709 1.398887 9.209001 27 C 8.119675 3.764362 9.686128 1.398585 8.008365 28 C 9.988971 4.399599 12.127849 2.417356 10.085514 29 C 9.289156 4.943650 10.911637 2.417915 8.997994 30 C 10.165482 5.203435 12.077610 2.792527 9.993195 31 C 11.419159 6.606939 13.342030 4.219441 11.104247 32 H 4.767974 4.222394 4.826358 5.677431 5.908833 33 H 3.239565 3.778672 6.088962 4.650616 3.879576 34 H 2.642878 4.400804 5.188584 5.927338 4.126346 35 H 6.314422 4.843178 5.707564 4.821359 6.492529 36 H 5.973637 5.788565 4.300930 6.341779 6.424282 37 H 6.864323 4.693501 5.911395 5.330635 7.509959 38 H 3.744679 5.588614 5.044689 5.591328 3.222820 39 H 4.670503 7.182325 3.363508 7.316375 4.219308 40 H 4.586924 8.499826 2.156208 9.956163 5.816187 41 H 5.637987 9.353351 2.136689 9.739550 5.280762 42 H 1.077129 6.817869 4.894065 8.228501 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502537 5.730901 8.723110 1.077017 45 H 9.006330 2.722201 11.278175 2.156295 9.524874 46 H 7.535428 4.024991 8.783404 2.139035 7.321170 47 H 10.824886 5.058446 13.115064 3.397051 10.979396 48 H 9.656399 5.881786 11.060929 3.397835 9.151029 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699335 4.992792 6.805590 6.224035 7.036314 34 H 6.921584 6.438009 8.156847 7.749760 8.526926 35 H 6.170798 4.572732 7.095832 5.753406 6.921178 36 H 7.649790 6.266577 8.689796 7.495004 8.626081 37 H 6.513939 5.464314 7.587817 6.704087 7.674489 38 H 6.889907 5.285974 7.752681 6.363174 7.526856 39 H 8.694258 6.918782 9.574092 7.988512 9.264284 40 H 11.120963 10.205874 12.350391 11.529941 12.542407 41 H 11.113007 9.383757 12.036150 10.452887 11.739910 42 H 9.186281 8.616990 10.345265 9.841867 10.648126 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822292 8.478734 10.597177 9.360049 10.388504 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353826 3.321062 0.000000 34 H 9.896323 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894941 2.504063 4.717410 4.515150 1.770931 37 H 8.972042 2.479231 4.892865 4.822441 1.768374 38 H 8.698514 4.021748 2.540861 3.480893 3.450643 39 H 10.410076 4.273450 4.487584 4.651950 3.447232 40 H 13.895274 4.515574 6.118433 4.701898 6.463239 41 H 12.877281 5.761171 6.552451 6.205403 5.490120 42 H 11.948038 4.685823 3.632258 2.541239 6.706202 43 H 6.616600 5.156178 4.594612 5.160999 5.901275 44 H 11.411856 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863908 6.895687 6.655782 46 H 4.585742 5.542421 4.546550 5.975123 3.686214 47 H 2.666960 8.938338 7.671292 8.973337 8.122381 48 H 2.667271 8.012594 6.738459 8.308631 5.950971 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208411 6.989261 4.556679 5.338016 4.228542 43 H 6.830616 5.666816 6.563638 8.233907 9.337644 44 H 7.101280 8.264534 3.740178 4.576366 6.584160 45 H 7.984627 6.762907 7.384455 9.194487 11.159270 46 H 5.409871 4.812728 4.422602 5.913489 9.450833 47 H 9.684525 8.516961 8.763517 10.624097 13.250552 48 H 7.715660 7.083137 6.483013 7.969894 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392200 7.464403 0.000000 44 H 5.476639 4.155445 9.289770 0.000000 45 H 11.552507 9.163627 2.249078 10.215519 0.000000 46 H 8.370987 8.092565 4.774356 7.764097 4.281443 47 H 13.082156 11.136252 4.693233 11.498764 2.449256 48 H 10.394283 10.294854 6.323545 9.404132 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249956143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851747193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 431. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2890 1141. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000549 -0.000003377 -0.000002163 2 9 0.000000432 -0.000003560 -0.000000893 3 9 0.000000122 -0.000000200 -0.000000706 4 8 -0.000000162 0.000001394 0.000000596 5 7 -0.000000458 -0.000001908 0.000002916 6 7 0.000000313 0.000000130 -0.000001255 7 7 -0.000001103 -0.000000157 0.000003981 8 7 -0.000000988 -0.000002252 0.000004801 9 7 -0.000000332 0.000005224 0.000000558 10 6 0.000000002 -0.000000422 -0.000000020 11 6 0.000000583 -0.000000648 -0.000001904 12 6 -0.000000178 -0.000001940 0.000001369 13 6 0.000000094 -0.000000278 -0.000000272 14 6 0.000000697 0.000001036 -0.000003139 15 6 0.000000458 -0.000001010 -0.000001789 16 6 0.000000336 -0.000001882 -0.000000581 17 6 -0.000000122 0.000001337 0.000000044 18 6 0.000000431 -0.000000555 -0.000001441 19 6 0.000000137 -0.000001920 -0.000000870 20 6 -0.000000033 0.000001398 -0.000000062 21 6 -0.000000755 -0.000002932 0.000003737 22 6 0.000000580 -0.000002458 -0.000001708 23 6 0.000000234 -0.000000200 -0.000000525 24 6 0.000000083 0.000000596 -0.000000959 25 6 -0.000001294 -0.000000616 0.000005500 26 6 0.000000277 -0.000000051 -0.000001041 27 6 -0.000000008 0.000002521 -0.000000398 28 6 0.000000101 0.000001139 -0.000000784 29 6 -0.000000043 0.000003722 0.000000009 30 6 -0.000000020 0.000002995 -0.000000089 31 6 -0.000000560 0.000004167 0.000000381 32 1 0.000000638 -0.000001883 -0.000002464 33 1 -0.000000305 -0.000001674 0.000001659 34 1 -0.000000049 -0.000003281 0.000000834 35 1 0.000000515 0.000002274 -0.000002672 36 1 0.000000698 0.000001316 -0.000003333 37 1 0.000001052 0.000000727 -0.000004571 38 1 -0.000000544 0.000001465 0.000001927 39 1 -0.000000238 0.000002585 0.000000425 40 1 0.000000446 -0.000003173 -0.000001134 41 1 -0.000000169 0.000002687 0.000000151 42 1 -0.000000566 -0.000004461 0.000003219 43 1 0.000000611 -0.000003415 -0.000001627 44 1 -0.000001512 0.000000306 0.000006377 45 1 0.000000378 -0.000001551 -0.000001267 46 1 -0.000000062 0.000003050 -0.000000459 47 1 0.000000075 0.000000556 -0.000000629 48 1 -0.000000340 0.000005175 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001892 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 0.000000060 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 19 111 DE= 6.82D-12 DEPred=-6.66D-12 R=-1.02D+00 Trust test=-1.02D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00133 0.00260 0.00325 0.00395 0.00660 Eigenvalues --- 0.00813 0.00996 0.01396 0.01532 0.01594 Eigenvalues --- 0.01747 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02198 0.02229 0.02238 Eigenvalues --- 0.02241 0.02252 0.02258 0.02286 0.02298 Eigenvalues --- 0.02312 0.02321 0.02323 0.02334 0.02492 Eigenvalues --- 0.02532 0.02566 0.03235 0.03537 0.04117 Eigenvalues --- 0.04960 0.05227 0.05273 0.05551 0.05675 Eigenvalues --- 0.05754 0.05924 0.06013 0.06417 0.06617 Eigenvalues --- 0.07617 0.08192 0.08595 0.09280 0.12360 Eigenvalues --- 0.14996 0.15483 0.15585 0.15918 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16017 Eigenvalues --- 0.16033 0.16076 0.16117 0.16823 0.17231 Eigenvalues --- 0.18128 0.19834 0.20850 0.22018 0.22198 Eigenvalues --- 0.22718 0.23188 0.23245 0.23963 0.24106 Eigenvalues --- 0.24295 0.24659 0.24769 0.25015 0.25076 Eigenvalues --- 0.25148 0.25900 0.26670 0.27483 0.28002 Eigenvalues --- 0.28935 0.29596 0.30108 0.30485 0.32338 Eigenvalues --- 0.33369 0.33723 0.34086 0.34795 0.34978 Eigenvalues --- 0.35054 0.35090 0.35307 0.35408 0.35828 Eigenvalues --- 0.35934 0.35948 0.35977 0.36059 0.36104 Eigenvalues --- 0.36178 0.36430 0.36548 0.36597 0.36781 Eigenvalues --- 0.37479 0.41523 0.42434 0.43022 0.43258 Eigenvalues --- 0.43708 0.44906 0.46189 0.46575 0.47137 Eigenvalues --- 0.47419 0.47471 0.48165 0.48341 0.48676 Eigenvalues --- 0.48872 0.50135 0.50539 0.50741 0.52819 Eigenvalues --- 0.53701 0.53929 0.56340 0.57311 0.62000 Eigenvalues --- 0.64248 0.65628 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.17282906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21984 0.78016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 -0.00000 0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.961966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570509 2.601824 2 9 0 -3.556456 -0.945752 1.733660 3 9 0 -6.924675 -0.955656 -1.506385 4 8 0 -0.782366 0.315542 -1.214384 5 7 0 -2.183187 1.986170 0.810094 6 7 0 1.563175 -1.044157 0.236816 7 7 0 -1.974618 2.727568 -0.298791 8 7 0 -3.796972 3.457338 0.804334 9 7 0 8.658699 0.774881 -1.744830 10 6 0 -1.502785 -0.184664 -0.115629 11 6 0 -0.864157 -1.546703 0.272603 12 6 0 -1.375817 0.813212 1.054991 13 6 0 -2.968340 -0.395539 -0.486548 14 6 0 -0.773673 -2.474252 -0.935792 15 6 0 0.491473 -1.365346 0.888593 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407584 -0.220041 -1.795905 18 6 0 2.655855 -0.935374 1.065368 19 6 0 -5.260857 -0.963152 0.138694 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278562 2.424597 1.443625 22 6 0 2.396177 -1.184064 2.385802 23 6 0 -5.638403 -0.773935 -1.178604 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967406 3.596912 -0.254039 26 6 0 5.120587 -0.540774 1.252540 27 6 0 4.028783 -0.250265 -0.875030 28 6 0 6.331270 -0.193782 0.685547 29 6 0 5.234907 0.097404 -1.453355 30 6 0 6.394916 0.127967 -0.674328 31 6 0 7.643805 0.485049 -1.264967 32 1 0 -1.519386 -1.987157 1.024914 33 1 0 -0.332468 1.112527 1.137380 34 1 0 -1.699287 0.378653 1.995719 35 1 0 -0.097710 -2.051133 -1.674380 36 1 0 -1.754212 -2.608780 -1.389371 37 1 0 -0.395092 -3.448622 -0.632394 38 1 0 -1.020619 1.253158 -1.304473 39 1 0 -2.679143 0.062816 -2.540886 40 1 0 -5.972219 -1.247819 0.898228 41 1 0 -5.068745 -0.268246 -3.174902 42 1 0 -3.646974 1.972248 2.349086 43 1 0 3.070682 -1.162173 3.224199 44 1 0 -3.088507 4.355632 -1.008787 45 1 0 5.089022 -0.794108 2.302672 46 1 0 3.126103 -0.275649 -1.466797 47 1 0 7.228946 -0.172676 1.286104 48 1 0 5.285605 0.346124 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942341 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852500 7 N 5.854580 4.486240 6.287089 2.842120 1.350110 8 N 7.009109 4.506517 5.881876 4.799370 2.183729 9 N 9.329629 12.816805 15.680981 9.467105 11.204524 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545000 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148031 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248162 9.919722 4.310850 5.658349 19 C 6.518452 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786244 3.394201 5.781246 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064233 5.107903 6.655885 25 C 6.973540 4.993368 6.160700 4.057591 2.083716 26 C 4.694502 8.699802 12.364148 6.454754 7.741209 27 C 4.962212 8.051386 10.994291 4.856177 6.813946 28 C 6.065377 9.971516 13.457530 7.380581 8.789976 29 C 6.276754 9.409213 12.205211 6.025966 7.982402 30 C 6.749415 10.294712 13.389477 7.200016 8.901701 31 C 8.172471 11.682671 14.641535 8.428028 10.155245 32 H 2.789561 2.395099 6.057114 3.295463 4.034117 33 H 3.240578 3.871196 7.397572 2.523566 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384614 4.979912 6.916339 2.506293 5.178961 36 H 4.821519 3.970776 5.429568 3.086546 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132734 4.527243 6.306942 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895424 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647365 2.983566 5.846418 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060581 6.583548 44 H 7.927245 5.987042 6.570660 4.656488 3.121263 45 H 4.424296 8.665510 12.604124 6.933557 7.927343 46 H 4.889411 7.439661 10.073833 3.960978 6.203919 47 H 6.763423 10.822331 14.447700 8.406659 9.668270 48 H 7.096961 9.889610 12.319894 6.203466 8.333811 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022586 2.251759 0.000000 9 N 7.588299 10.907404 12.993751 0.000000 10 C 3.203601 2.955887 4.401568 10.335898 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571681 2.419928 3.593915 10.417868 1.543447 13 C 4.634500 3.282764 4.147007 11.753349 1.526402 14 C 2.980108 5.376521 6.881289 10.009049 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073999 4.243040 12.870088 2.558148 17 C 5.433192 3.603213 4.520617 12.107340 2.540244 18 C 1.375602 6.059650 7.810444 6.845168 4.387779 19 C 6.825219 4.961066 4.703910 14.153533 3.846275 20 C 6.768043 4.570374 4.956949 13.451831 3.829383 21 C 6.077093 2.197288 1.320604 12.465393 3.520355 22 C 2.309027 6.450717 7.899287 7.753629 4.738973 23 C 7.344329 5.143726 5.022607 14.391893 4.310510 24 C 2.447715 6.828978 8.740621 5.378871 5.501708 25 C 6.504355 1.320374 1.351967 12.056228 4.057658 26 C 3.733667 7.964335 9.783079 4.820105 6.772574 27 C 2.818810 6.726096 8.820942 4.821162 5.583837 28 C 4.864075 8.859514 10.766897 3.501709 7.874921 29 C 4.200172 7.760672 9.897532 3.502326 6.874995 30 C 5.054679 8.772005 10.823388 2.586346 7.923608 31 C 6.447316 9.923531 12.000328 1.159432 9.242813 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009280 2.714333 4.196646 9.447869 2.149971 34 H 3.970112 3.295145 3.911263 11.019827 2.194021 35 H 2.724924 5.315169 7.083206 9.201414 2.808496 36 H 4.012180 5.451106 6.766313 10.954644 2.749904 37 H 3.220527 6.383692 7.831300 10.052196 3.485320 38 H 3.785396 2.023709 4.124756 9.701127 1.926958 39 H 5.190210 3.553063 4.895183 11.388038 2.706831 40 H 7.567108 5.763451 5.184498 15.004694 4.704684 41 H 7.498281 5.178855 5.597473 13.841096 4.699171 42 H 6.380129 3.221573 2.148081 13.023956 3.914670 43 H 3.348277 7.279876 8.623241 7.724595 5.746875 44 H 7.235150 2.096529 2.143890 12.302861 4.891475 45 H 4.094128 8.310525 9.963970 5.620195 7.047803 46 H 2.436318 6.033317 8.186708 5.638310 4.822918 47 H 5.827644 9.779003 11.618088 3.482617 8.843536 48 H 4.826863 7.952534 10.154532 3.483841 7.215666 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394546 5.859304 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431468 5.994565 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535118 6.990653 5.288243 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638943 8.275039 6.577951 4.716044 27 C 5.190248 5.836580 7.009405 5.292769 4.106865 28 C 7.333150 7.781370 9.375354 7.636066 5.959616 29 C 6.548327 7.106746 8.274718 6.556243 5.488581 30 C 7.509683 7.990269 9.379760 7.630766 6.286760 31 C 8.881303 9.318984 10.677031 8.928593 7.695300 32 H 1.090549 2.804207 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756033 6.230381 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781297 7.211872 7.010413 45 H 6.334660 6.777487 8.535789 6.905196 4.843903 46 H 4.534673 5.273738 6.173937 4.508223 3.698186 47 H 8.271242 8.664140 10.352614 8.618352 6.853759 48 H 7.007783 7.566734 8.529110 6.864914 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183935 6.830065 4.136325 4.805884 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524542 4.140077 7.341901 5.119409 4.771195 26 C 9.088656 9.062317 2.503127 10.449567 10.429620 27 C 8.083603 7.493229 2.473752 9.371941 8.858378 28 C 10.279476 10.050053 3.768673 11.630494 11.427489 29 C 9.398919 8.655100 3.749947 10.668667 10.007279 30 C 10.423449 9.872591 4.258851 11.734931 11.240860 31 C 11.765857 11.086580 5.685746 13.061312 12.442738 32 H 2.761965 3.826880 4.305871 3.979018 4.792618 33 H 4.117499 4.453789 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389062 2.933425 5.317398 4.164089 3.785491 37 H 4.564714 4.566465 4.301987 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695145 7.058885 4.013356 5.210056 43 H 7.541534 8.249666 2.209994 8.886760 9.511147 44 H 5.392498 4.653832 8.080505 5.858779 5.166827 45 H 9.207570 9.450937 2.733346 10.575036 10.795981 46 H 7.326661 6.542207 2.658614 8.566876 7.892356 47 H 11.205721 11.074150 4.641507 12.567282 12.451737 48 H 9.739380 8.740295 4.614599 10.950945 10.054606 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761884 8.799300 0.000000 24 C 7.886272 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205127 8.112666 0.000000 26 C 8.909301 3.020019 11.032710 1.398886 9.209009 27 C 8.119627 3.764360 9.686118 1.398585 8.008312 28 C 9.988967 4.399600 12.127849 2.417355 10.085512 29 C 9.289105 4.943649 10.911626 2.417915 8.997936 30 C 10.165452 5.203435 12.077603 2.792527 9.993163 31 C 11.419125 6.606939 13.342022 4.219440 11.104209 32 H 4.767975 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088962 4.650599 3.879576 34 H 2.642878 4.400804 5.188585 5.927325 4.126346 35 H 6.314423 4.843177 5.707566 4.821363 6.492529 36 H 5.973641 5.788564 4.300933 6.341782 6.424284 37 H 6.864325 4.693497 5.911396 5.330641 7.509960 38 H 3.744679 5.588620 5.044689 5.591320 3.222821 39 H 4.670508 7.182328 3.363508 7.316373 4.219313 40 H 4.586926 8.499823 2.156208 9.956158 5.816188 41 H 5.637992 9.353353 2.136689 9.739548 5.280768 42 H 1.077129 6.817868 4.894068 8.228485 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730905 8.723095 1.077017 45 H 9.006358 2.722203 11.278180 2.156294 9.524908 46 H 7.535358 4.024988 8.783388 2.139035 7.321090 47 H 10.824895 5.058448 13.115066 3.397051 10.979409 48 H 9.656329 5.881784 11.060913 3.397835 9.150946 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699340 4.992746 6.805587 6.223990 7.036288 34 H 6.921586 6.437976 8.156843 7.749726 8.526906 35 H 6.170792 4.572749 7.095829 5.753422 6.921184 36 H 7.649785 6.266592 8.689794 7.495018 8.626086 37 H 6.513930 5.464342 7.587813 6.704115 7.674501 38 H 6.889914 5.285940 7.752682 6.363138 7.526838 39 H 8.694262 6.918769 9.574093 7.988498 9.264278 40 H 11.120962 10.205862 12.350388 11.529928 12.542399 41 H 11.113010 9.383749 12.036152 10.452878 11.739905 42 H 9.186284 8.616945 10.345260 9.841819 10.648097 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822302 8.478679 10.597176 9.359987 10.388471 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353798 3.321063 0.000000 34 H 9.896301 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972056 2.479232 4.892863 4.822441 1.768374 38 H 8.698494 4.021748 2.540861 3.480893 3.450642 39 H 10.410068 4.273448 4.487585 4.651951 3.447232 40 H 13.895264 4.515573 6.118433 4.701898 6.463241 41 H 12.877276 5.761168 6.552452 6.205404 5.490122 42 H 11.948005 4.685824 3.632259 2.541239 6.706203 43 H 6.616600 5.156178 4.594617 5.160999 5.901274 44 H 11.411817 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835721 5.863934 6.895704 6.655768 46 H 4.585742 5.542423 4.546481 5.975075 3.686245 47 H 2.666959 8.938337 7.671300 8.973342 8.122374 48 H 2.667270 8.012596 6.738399 8.308587 5.950995 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386700 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208415 6.989263 4.556680 5.338020 4.228544 43 H 6.830615 5.666811 6.563645 8.233911 9.337641 44 H 7.101283 8.264535 3.740179 4.576372 6.584161 45 H 7.984614 6.762882 7.384477 9.194496 11.159274 46 H 5.409895 4.812775 4.422544 5.913468 9.450816 47 H 9.684518 8.516949 8.763527 10.624102 13.250553 48 H 7.715681 7.083178 6.482962 7.969873 11.868063 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392202 7.464403 0.000000 44 H 5.476645 4.155445 9.289776 0.000000 45 H 11.552514 9.163652 2.249085 10.215555 0.000000 46 H 8.370974 8.092501 4.774352 7.764014 4.281442 47 H 13.082160 11.136259 4.693237 11.498780 2.449257 48 H 10.394268 10.294790 6.323543 9.404043 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254611557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856402615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2216 2024. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000711 -0.000003311 -0.000002065 2 9 0.000000394 -0.000003533 -0.000000927 3 9 0.000000176 -0.000000195 -0.000000689 4 8 -0.000000215 0.000001407 0.000000623 5 7 -0.000000767 -0.000001774 0.000003100 6 7 0.000000329 0.000000190 -0.000001480 7 7 -0.000000884 -0.000000278 0.000004002 8 7 -0.000001135 -0.000002425 0.000005261 9 7 -0.000000423 0.000005199 0.000000596 10 6 0.000000010 -0.000000337 -0.000000008 11 6 0.000000450 -0.000000661 -0.000001956 12 6 -0.000000228 -0.000001889 0.000001345 13 6 0.000000036 -0.000000321 -0.000000154 14 6 0.000000706 0.000001021 -0.000003198 15 6 0.000000487 -0.000001069 -0.000001726 16 6 0.000000225 -0.000001894 -0.000000678 17 6 -0.000000059 0.000001351 0.000000101 18 6 0.000000291 -0.000000617 -0.000001270 19 6 0.000000341 -0.000001901 -0.000000807 20 6 -0.000000073 0.000001410 -0.000000101 21 6 -0.000000649 -0.000003093 0.000003673 22 6 0.000000485 -0.000002509 -0.000001604 23 6 0.000000125 -0.000000236 -0.000000487 24 6 0.000000227 0.000000633 -0.000000946 25 6 -0.000001194 -0.000000568 0.000005191 26 6 0.000000271 -0.000000046 -0.000000922 27 6 0.000000000 0.000002517 -0.000000552 28 6 0.000000072 0.000001134 -0.000000607 29 6 -0.000000125 0.000003681 -0.000000073 30 6 -0.000000114 0.000003009 -0.000000173 31 6 -0.000000305 0.000004213 0.000000281 32 1 0.000000692 -0.000001903 -0.000002475 33 1 -0.000000307 -0.000001671 0.000001684 34 1 -0.000000008 -0.000003289 0.000000764 35 1 0.000000520 0.000002261 -0.000002666 36 1 0.000000723 0.000001330 -0.000003311 37 1 0.000001047 0.000000734 -0.000004559 38 1 -0.000000531 0.000001452 0.000001923 39 1 -0.000000227 0.000002611 0.000000402 40 1 0.000000442 -0.000003179 -0.000001162 41 1 -0.000000170 0.000002699 0.000000116 42 1 -0.000000490 -0.000004376 0.000003032 43 1 0.000000564 -0.000003419 -0.000001690 44 1 -0.000001528 0.000000395 0.000006304 45 1 0.000000380 -0.000001488 -0.000001310 46 1 -0.000000054 0.000003009 -0.000000457 47 1 0.000000111 0.000000599 -0.000000598 48 1 -0.000000327 0.000005129 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000024 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= 6.23D-11 DEPred=-2.96D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00162 0.00237 0.00320 0.00362 0.00662 Eigenvalues --- 0.00810 0.00995 0.01416 0.01531 0.01597 Eigenvalues --- 0.01748 0.01883 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02241 0.02252 0.02259 0.02286 0.02297 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02493 Eigenvalues --- 0.02532 0.02568 0.03261 0.03532 0.04134 Eigenvalues --- 0.04960 0.05233 0.05316 0.05575 0.05675 Eigenvalues --- 0.05755 0.05943 0.06033 0.06438 0.06635 Eigenvalues --- 0.07617 0.08210 0.08643 0.09294 0.12494 Eigenvalues --- 0.15069 0.15487 0.15601 0.15945 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16079 0.16119 0.16809 0.17234 Eigenvalues --- 0.18146 0.20050 0.20866 0.22040 0.22223 Eigenvalues --- 0.22723 0.23219 0.23282 0.23996 0.24121 Eigenvalues --- 0.24350 0.24674 0.24771 0.25012 0.25074 Eigenvalues --- 0.25145 0.25915 0.26771 0.27482 0.28069 Eigenvalues --- 0.28916 0.29659 0.30167 0.30487 0.32337 Eigenvalues --- 0.33356 0.33708 0.33888 0.34790 0.34978 Eigenvalues --- 0.35059 0.35068 0.35320 0.35423 0.35835 Eigenvalues --- 0.35934 0.35948 0.35982 0.36061 0.36104 Eigenvalues --- 0.36182 0.36436 0.36547 0.36602 0.36784 Eigenvalues --- 0.37639 0.41598 0.42446 0.42959 0.43049 Eigenvalues --- 0.43661 0.44909 0.46184 0.46700 0.47172 Eigenvalues --- 0.47427 0.47476 0.48169 0.48361 0.48690 Eigenvalues --- 0.48772 0.50224 0.50552 0.51029 0.52849 Eigenvalues --- 0.53703 0.53913 0.56272 0.57322 0.62044 Eigenvalues --- 0.64210 0.65630 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.95228729D-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: 0.74012 0.25988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 -0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 -0.00000 2.65671 R6 1.83605 0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 0.00000 -0.00000 0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 0.00000 -0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 0.00000 -0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 -0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 -0.00000 0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 -0.00000 0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 -0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 -0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 -0.00000 0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 -0.00000 0.00000 1.91164 A14 1.93115 0.00000 -0.00000 0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 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1.98672 0.00000 -0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 -0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 0.00000 2.07524 A40 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 A41 2.15987 0.00000 -0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 0.00000 2.12918 A43 2.05910 0.00000 -0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 -0.00000 0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 0.00000 2.07474 A47 2.20853 0.00000 -0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 -0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 -0.00000 0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 -0.00000 0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 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D43 1.25173 -0.00000 -0.00000 0.00000 0.00000 1.25173 D44 -0.85218 0.00000 0.00000 0.00000 0.00000 -0.85218 D45 -0.83375 0.00000 0.00000 0.00000 0.00000 -0.83375 D46 -2.91596 -0.00000 0.00000 0.00000 0.00000 -2.91596 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03834 -0.00000 -0.00000 0.00000 -0.00000 -3.03834 D49 0.10362 -0.00000 -0.00000 0.00000 -0.00000 0.10362 D50 1.18571 -0.00000 -0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 -0.00000 0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 -0.00000 0.00000 -0.00000 -0.93555 D53 2.20641 0.00000 -0.00000 0.00000 -0.00000 2.20641 D54 1.12704 -0.00000 0.00000 -0.00000 0.00000 1.12704 D55 -0.97208 -0.00000 0.00000 -0.00000 0.00000 -0.97208 D56 -3.06676 -0.00000 0.00000 -0.00000 0.00000 -3.06676 D57 -1.04040 0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D59 1.04899 0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 -0.00000 0.00000 -3.11231 D61 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0.00261 -0.00000 -0.00000 0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 -0.00000 0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D82 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 0.00000 -0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 -0.00000 -0.00000 -0.00000 -0.00000 -3.13841 D87 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D88 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D89 -3.05886 -0.00000 -0.00001 -0.00000 -0.00001 -3.05887 D90 0.08254 -0.00000 -0.00001 -0.00000 -0.00001 0.08253 D91 0.08576 -0.00000 -0.00001 -0.00000 -0.00001 0.08575 D92 -3.05603 -0.00000 -0.00001 -0.00000 -0.00001 -3.05604 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 0.00000 -0.00000 0.00000 -0.00000 -0.00057 D95 -0.00285 0.00000 -0.00000 0.00000 -0.00000 -0.00285 D96 3.13803 0.00000 -0.00000 0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 -0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 -0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 -0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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=-2.958317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570507 2.601823 2 9 0 -3.556456 -0.945755 1.733658 3 9 0 -6.924675 -0.955656 -1.506386 4 8 0 -0.782367 0.315545 -1.214384 5 7 0 -2.183189 1.986169 0.810097 6 7 0 1.563176 -1.044157 0.236814 7 7 0 -1.974621 2.727569 -0.298787 8 7 0 -3.796974 3.457336 0.804340 9 7 0 8.658702 0.774875 -1.744829 10 6 0 -1.502785 -0.184663 -0.115630 11 6 0 -0.864156 -1.546702 0.272600 12 6 0 -1.375817 0.813211 1.054992 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773673 -2.474250 -0.935795 15 6 0 0.491473 -1.365345 0.888591 16 6 0 -3.929329 -0.768455 0.445788 17 6 0 -3.407585 -0.220038 -1.795905 18 6 0 2.655855 -0.935373 1.065366 19 6 0 -5.260857 -0.963154 0.138693 20 6 0 -4.734911 -0.405261 -2.157411 21 6 0 -3.278563 2.424595 1.443629 22 6 0 2.396177 -1.184062 2.385800 23 6 0 -5.638403 -0.773935 -1.178605 24 6 0 3.952385 -0.572936 0.483676 25 6 0 -2.967409 3.596913 -0.254034 26 6 0 5.120585 -0.540762 1.252543 27 6 0 4.028787 -0.250277 -0.875034 28 6 0 6.331269 -0.193773 0.685549 29 6 0 5.234911 0.097389 -1.453358 30 6 0 6.394918 0.127964 -0.674328 31 6 0 7.643808 0.485044 -1.264966 32 1 0 -1.519385 -1.987157 1.024912 33 1 0 -0.332469 1.112527 1.137381 34 1 0 -1.699288 0.378651 1.995719 35 1 0 -0.097710 -2.051129 -1.674383 36 1 0 -1.754211 -2.608777 -1.389374 37 1 0 -0.395091 -3.448620 -0.632399 38 1 0 -1.020620 1.253161 -1.304472 39 1 0 -2.679144 0.062820 -2.540886 40 1 0 -5.972219 -1.247822 0.898227 41 1 0 -5.068745 -0.268242 -3.174902 42 1 0 -3.646975 1.972245 2.349090 43 1 0 3.070681 -1.162171 3.224198 44 1 0 -3.088511 4.355634 -1.008780 45 1 0 5.089018 -0.794086 2.302676 46 1 0 3.126109 -0.275670 -1.466804 47 1 0 7.228943 -0.172658 1.286109 48 1 0 5.285612 0.346100 -2.503490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522102 4.239976 6.279265 0.000000 5 N 4.942338 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334872 8.665460 3.075116 4.852502 7 N 5.854578 4.486240 6.287088 2.842120 1.350110 8 N 7.009107 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816807 15.680984 9.467109 11.204530 10 C 3.788359 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.544998 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148031 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248162 9.919722 4.310850 5.658349 19 C 6.518451 2.334353 2.339793 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586538 21 C 5.786241 3.394201 5.781247 4.212377 1.339189 22 C 1.710787 5.992988 10.103444 5.031231 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621295 11.064234 5.107904 6.655887 25 C 6.973538 4.993368 6.160700 4.057592 2.083716 26 C 4.694501 8.699801 12.364147 6.454753 7.741205 27 C 4.962212 8.051389 10.994294 4.856183 6.813956 28 C 6.065377 9.971515 13.457530 7.380581 8.789974 29 C 6.276754 9.409217 12.205214 6.025972 7.982413 30 C 6.749416 10.294713 13.389478 7.200019 8.901706 31 C 8.172471 11.682672 14.641537 8.428031 10.155251 32 H 2.789561 2.395098 6.057114 3.295463 4.034117 33 H 3.240575 3.871196 7.397572 2.523566 2.072565 34 H 3.183490 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979912 6.916339 2.506293 5.178961 36 H 4.821520 3.970776 5.429568 3.086546 5.112262 37 H 3.909510 4.675124 7.043735 3.828528 5.900425 38 H 5.132733 4.527243 6.306942 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895424 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749472 5.411934 42 H 5.647362 2.983567 5.846419 4.863022 2.123997 43 H 2.443171 6.796138 11.060209 6.060580 6.583546 44 H 7.927243 5.987042 6.570660 4.656489 3.121263 45 H 4.424296 8.665507 12.604122 6.933553 7.927333 46 H 4.889412 7.439666 10.073838 3.960989 6.203936 47 H 6.763422 10.822329 14.447700 8.406658 9.668265 48 H 7.096961 9.889615 12.319899 6.203475 8.333827 6 7 8 9 10 6 N 0.000000 7 N 5.198922 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588299 10.907412 12.993758 0.000000 10 C 3.203602 2.955887 4.401568 10.335900 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571682 2.419928 3.593915 10.417872 1.543447 13 C 4.634501 3.282763 4.147008 11.753351 1.526402 14 C 2.980107 5.376521 6.881289 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503390 4.073998 4.243041 12.870090 2.558148 17 C 5.433193 3.603212 4.520618 12.107343 2.540244 18 C 1.375602 6.059651 7.810444 6.845168 4.387780 19 C 6.825220 4.961066 4.703911 14.153535 3.846275 20 C 6.768043 4.570373 4.956950 13.451834 3.829383 21 C 6.077095 2.197288 1.320604 12.465399 3.520355 22 C 2.309027 6.450716 7.899286 7.753629 4.738972 23 C 7.344330 5.143725 5.022608 14.391896 4.310510 24 C 2.447715 6.828981 8.740623 5.378871 5.501709 25 C 6.504357 1.320374 1.351967 12.056236 4.057658 26 C 3.733667 7.964331 9.783075 4.820105 6.772573 27 C 2.818810 6.726109 8.820954 4.821161 5.583842 28 C 4.864075 8.859513 10.766895 3.501709 7.874921 29 C 4.200173 7.760685 9.897545 3.502326 6.875000 30 C 5.054679 8.772011 10.823394 2.586346 7.923611 31 C 6.447316 9.923537 12.000335 1.159432 9.242816 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009282 2.714333 4.196646 9.447874 2.149971 34 H 3.970113 3.295145 3.911263 11.019830 2.194021 35 H 2.724924 5.315169 7.083207 9.201414 2.808496 36 H 4.012179 5.451106 6.766313 10.954644 2.749904 37 H 3.220525 6.383692 7.831300 10.052193 3.485320 38 H 3.785397 2.023709 4.124757 9.701132 1.926958 39 H 5.190211 3.553062 4.895184 11.388041 2.706831 40 H 7.567108 5.763451 5.184498 15.004696 4.704684 41 H 7.498282 5.178854 5.597474 13.841099 4.699171 42 H 6.380130 3.221573 2.148080 13.023961 3.914670 43 H 3.348277 7.279875 8.623239 7.724594 5.746875 44 H 7.235152 2.096529 2.143890 12.302870 4.891476 45 H 4.094128 8.310516 9.963958 5.620195 7.047800 46 H 2.436318 6.033337 8.186727 5.638310 4.822926 47 H 5.827645 9.778998 11.618081 3.482617 8.843534 48 H 4.826863 7.952553 10.154551 3.483841 7.215672 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394547 5.859304 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470804 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918521 5.535119 6.990654 5.288243 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638940 8.275038 6.577954 4.716045 27 C 5.190248 5.836588 7.009409 5.292765 4.106865 28 C 7.333150 7.781368 9.375354 7.636068 5.959616 29 C 6.548328 7.106754 8.274723 6.556240 5.488581 30 C 7.509684 7.990272 9.379762 7.630765 6.286760 31 C 8.881304 9.318988 10.677034 8.928592 7.695300 32 H 1.090549 2.804207 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513557 43 H 4.933836 5.327189 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334661 6.777479 8.535787 6.905201 4.843903 46 H 4.534673 5.273751 6.173943 4.508217 3.698186 47 H 8.271243 8.664136 10.352612 8.618355 6.853760 48 H 7.007784 7.566745 8.529116 6.864909 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183935 6.830065 4.136326 4.805884 22 C 6.629359 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712988 1.466531 9.227953 9.081441 25 C 4.524542 4.140077 7.341902 5.119409 4.771195 26 C 9.088655 9.062317 2.503127 10.449566 10.429620 27 C 8.083607 7.493233 2.473752 9.371944 8.858381 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398923 8.655104 3.749947 10.668671 10.007283 30 C 10.423451 9.872594 4.258851 11.734933 11.240862 31 C 11.765859 11.086582 5.685746 13.061314 12.442740 32 H 2.761965 3.826881 4.305871 3.979017 4.792618 33 H 4.117499 4.453789 3.623419 5.440114 5.704457 34 H 2.948088 4.201562 4.643220 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389062 2.933426 5.317398 4.164089 3.785491 37 H 4.564714 4.566465 4.301987 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695146 7.058885 4.013357 5.210057 43 H 7.541533 8.249665 2.209994 8.886759 9.511147 44 H 5.392498 4.653831 8.080506 5.858779 5.166827 45 H 9.207567 9.450935 2.733346 10.575034 10.795979 46 H 7.326667 6.542213 2.658614 8.566881 7.892361 47 H 11.205720 11.074149 4.641507 12.567281 12.451737 48 H 9.739385 8.740301 4.614599 10.950950 10.054611 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886274 2.532456 9.735851 0.000000 25 C 2.086434 7.654704 5.205127 8.112669 0.000000 26 C 8.909296 3.020018 11.032710 1.398887 9.209005 27 C 8.119637 3.764361 9.686121 1.398585 8.008325 28 C 9.988965 4.399600 12.127849 2.417356 10.085511 29 C 9.289116 4.943650 10.911630 2.417915 8.997949 30 C 10.165457 5.203435 12.077605 2.792527 9.993169 31 C 11.419130 6.606939 13.342025 4.219440 11.104216 32 H 4.767975 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650601 3.879576 34 H 2.642877 4.400803 5.188585 5.927326 4.126346 35 H 6.314423 4.843177 5.707566 4.821363 6.492530 36 H 5.973642 5.788564 4.300933 6.341782 6.424285 37 H 6.864325 4.693498 5.911396 5.330640 7.509961 38 H 3.744680 5.588619 5.044689 5.591322 3.222822 39 H 4.670508 7.182328 3.363508 7.316375 4.219313 40 H 4.586926 8.499823 2.156208 9.956158 5.816188 41 H 5.637992 9.353352 2.136689 9.739550 5.280768 42 H 1.077129 6.817866 4.894070 8.228486 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438336 44 H 3.127194 8.502541 5.730904 8.723098 1.077017 45 H 9.006348 2.722203 11.278178 2.156294 9.524897 46 H 7.535375 4.024989 8.783393 2.139035 7.321110 47 H 10.824889 5.058447 13.115066 3.397051 10.979403 48 H 9.656345 5.881785 11.060918 3.397835 9.150967 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699336 4.992755 6.805585 6.223999 7.036292 34 H 6.921583 6.437982 8.156841 7.749733 8.526909 35 H 6.170795 4.572746 7.095831 5.753419 6.921183 36 H 7.649787 6.266589 8.689795 7.495016 8.626086 37 H 6.513933 5.464336 7.587815 6.704109 7.674499 38 H 6.889912 5.285949 7.752682 6.363147 7.526843 39 H 8.694262 6.918774 9.574094 7.988503 9.264280 40 H 11.120962 10.205865 12.350388 11.529931 12.542400 41 H 11.113010 9.383753 12.036152 10.452882 11.739908 42 H 9.186280 8.616954 10.345258 9.841829 10.648101 43 H 2.911302 4.307345 4.244286 5.305649 5.283324 44 H 9.822298 8.478693 10.597174 9.360002 10.388478 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353802 3.321063 0.000000 34 H 9.896304 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239086 4.683859 0.000000 36 H 9.894946 2.504063 4.717409 4.515152 1.770931 37 H 8.972054 2.479232 4.892863 4.822441 1.768374 38 H 8.698498 4.021748 2.540861 3.480893 3.450642 39 H 10.410071 4.273448 4.487585 4.651951 3.447232 40 H 13.895266 4.515573 6.118433 4.701898 6.463241 41 H 12.877278 5.761169 6.552452 6.205404 5.490122 42 H 11.948010 4.685824 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594615 5.160998 5.901275 44 H 11.411825 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863925 6.895697 6.655773 46 H 4.585742 5.542422 4.546496 5.975086 3.686238 47 H 2.666959 8.938337 7.671296 8.973338 8.122377 48 H 2.667270 8.012596 6.738412 8.308596 5.950990 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338021 4.228545 43 H 6.830615 5.666812 6.563644 8.233911 9.337640 44 H 7.101283 8.264536 3.740179 4.576372 6.584161 45 H 7.984618 6.762889 7.384472 9.194495 11.159271 46 H 5.409889 4.812763 4.422559 5.913475 9.450821 47 H 9.684521 8.516953 8.763524 10.624101 13.250551 48 H 7.715677 7.083168 6.482975 7.969880 11.868068 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392202 7.464401 0.000000 44 H 5.476645 4.155445 9.289775 0.000000 45 H 11.552513 9.163641 2.249083 10.215544 0.000000 46 H 8.370979 8.092516 4.774353 7.764036 4.281443 47 H 13.082159 11.136253 4.693236 11.498773 2.449257 48 H 10.394274 10.294804 6.323544 9.404065 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253499676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855290747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2780 2556. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 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 0.000000810 -0.000003300 -0.000002066 2 9 0.000000390 -0.000003518 -0.000000963 3 9 0.000000165 -0.000000192 -0.000000700 4 8 -0.000000209 0.000001413 0.000000606 5 7 -0.000000992 -0.000001710 0.000003233 6 7 0.000000341 0.000000220 -0.000001615 7 7 -0.000000799 -0.000000340 0.000004012 8 7 -0.000001190 -0.000002507 0.000005447 9 7 -0.000000407 0.000005214 0.000000585 10 6 -0.000000036 -0.000000319 0.000000013 11 6 0.000000392 -0.000000671 -0.000002018 12 6 -0.000000249 -0.000001862 0.000001346 13 6 -0.000000001 -0.000000354 -0.000000094 14 6 0.000000702 0.000001023 -0.000003204 15 6 0.000000467 -0.000001081 -0.000001648 16 6 0.000000213 -0.000001886 -0.000000729 17 6 -0.000000002 0.000001345 0.000000144 18 6 0.000000222 -0.000000666 -0.000001123 19 6 0.000000402 -0.000001884 -0.000000799 20 6 -0.000000094 0.000001408 -0.000000139 21 6 -0.000000505 -0.000003181 0.000003623 22 6 0.000000424 -0.000002530 -0.000001536 23 6 0.000000113 -0.000000254 -0.000000407 24 6 0.000000265 0.000000642 -0.000000973 25 6 -0.000001152 -0.000000518 0.000005043 26 6 0.000000392 -0.000000074 -0.000000860 27 6 0.000000040 0.000002582 -0.000000679 28 6 0.000000095 0.000001148 -0.000000802 29 6 0.000000053 0.000003732 0.000000037 30 6 -0.000000061 0.000003038 -0.000000236 31 6 -0.000000554 0.000004134 0.000000406 32 1 0.000000697 -0.000001906 -0.000002464 33 1 -0.000000296 -0.000001679 0.000001681 34 1 0.000000004 -0.000003276 0.000000745 35 1 0.000000521 0.000002262 -0.000002663 36 1 0.000000728 0.000001332 -0.000003306 37 1 0.000001050 0.000000729 -0.000004554 38 1 -0.000000526 0.000001450 0.000001913 39 1 -0.000000219 0.000002609 0.000000383 40 1 0.000000445 -0.000003170 -0.000001175 41 1 -0.000000173 0.000002697 0.000000098 42 1 -0.000000468 -0.000004322 0.000002955 43 1 0.000000544 -0.000003419 -0.000001730 44 1 -0.000001541 0.000000427 0.000006277 45 1 0.000000369 -0.000001532 -0.000001316 46 1 -0.000000094 0.000003035 -0.000000443 47 1 0.000000087 0.000000555 -0.000000598 48 1 -0.000000362 0.000005155 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000001894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000061 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= -6.32D-11 DEPred=-2.96D-12 R= 2.14D+01 Trust test= 2.14D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00166 0.00265 0.00352 0.00392 0.00660 Eigenvalues --- 0.00818 0.00995 0.01404 0.01543 0.01594 Eigenvalues --- 0.01740 0.01884 0.01967 0.02121 0.02127 Eigenvalues --- 0.02180 0.02188 0.02199 0.02229 0.02238 Eigenvalues --- 0.02241 0.02251 0.02258 0.02285 0.02298 Eigenvalues --- 0.02314 0.02322 0.02324 0.02335 0.02495 Eigenvalues --- 0.02533 0.02569 0.03230 0.03521 0.04113 Eigenvalues --- 0.04960 0.05237 0.05336 0.05537 0.05674 Eigenvalues --- 0.05754 0.05899 0.06020 0.06334 0.06518 Eigenvalues --- 0.07627 0.08144 0.08605 0.09277 0.12347 Eigenvalues --- 0.14964 0.15484 0.15605 0.15909 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16021 Eigenvalues --- 0.16034 0.16076 0.16117 0.16808 0.17229 Eigenvalues --- 0.18119 0.19758 0.20878 0.22013 0.22195 Eigenvalues --- 0.22712 0.23199 0.23239 0.23956 0.24092 Eigenvalues --- 0.24274 0.24652 0.24765 0.25012 0.25074 Eigenvalues --- 0.25148 0.25905 0.26633 0.27477 0.27984 Eigenvalues --- 0.28915 0.29606 0.30159 0.30463 0.32313 Eigenvalues --- 0.33348 0.33741 0.33879 0.34746 0.34978 Eigenvalues --- 0.35052 0.35079 0.35307 0.35393 0.35828 Eigenvalues --- 0.35934 0.35947 0.35977 0.36061 0.36105 Eigenvalues --- 0.36174 0.36445 0.36548 0.36603 0.36790 Eigenvalues --- 0.37563 0.41550 0.42471 0.43003 0.43064 Eigenvalues --- 0.43676 0.44860 0.46182 0.46610 0.47129 Eigenvalues --- 0.47408 0.47478 0.48175 0.48328 0.48655 Eigenvalues --- 0.48830 0.50167 0.50552 0.50624 0.52874 Eigenvalues --- 0.53711 0.53920 0.56321 0.57327 0.62010 Eigenvalues --- 0.64206 0.65617 1.28375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.02671472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65530168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91389 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95405 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 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2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 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-0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.698025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570514 2.601836 2 9 0 -3.556455 -0.945729 1.733666 3 9 0 -6.924673 -0.955664 -1.506380 4 8 0 -0.782361 0.315525 -1.214388 5 7 0 -2.183177 1.986176 0.810077 6 7 0 1.563172 -1.044159 0.236826 7 7 0 -1.974604 2.727568 -0.298812 8 7 0 -3.796961 3.457345 0.804302 9 7 0 8.658681 0.774915 -1.744832 10 6 0 -1.502783 -0.184668 -0.115629 11 6 0 -0.864160 -1.546706 0.272615 12 6 0 -1.375810 0.813217 1.054982 13 6 0 -2.968338 -0.395544 -0.486547 14 6 0 -0.773678 -2.474266 -0.935771 15 6 0 0.491470 -1.365348 0.888605 16 6 0 -3.929328 -0.768446 0.445793 17 6 0 -3.407580 -0.220060 -1.795907 18 6 0 2.655853 -0.935379 1.065376 19 6 0 -5.260857 -0.963145 0.138701 20 6 0 -4.734907 -0.405283 -2.157411 21 6 0 -3.278555 2.424607 1.443600 22 6 0 2.396178 -1.184070 2.385810 23 6 0 -5.638401 -0.773942 -1.178600 24 6 0 3.952380 -0.572936 0.483682 25 6 0 -2.967390 3.596913 -0.254069 26 6 0 5.120598 -0.540848 1.252525 27 6 0 4.028760 -0.250185 -0.875007 28 6 0 6.331278 -0.193848 0.685529 29 6 0 5.234879 0.097492 -1.453334 30 6 0 6.394905 0.127984 -0.674327 31 6 0 7.643789 0.485075 -1.264968 32 1 0 -1.519391 -1.987151 1.024930 33 1 0 -0.332461 1.112530 1.137366 34 1 0 -1.699280 0.378669 1.995715 35 1 0 -0.097712 -2.051156 -1.674362 36 1 0 -1.754216 -2.608795 -1.389350 37 1 0 -0.395100 -3.448635 -0.632364 38 1 0 -1.020610 1.253141 -1.304486 39 1 0 -2.679138 0.062787 -2.540891 40 1 0 -5.972220 -1.247801 0.898238 41 1 0 -5.068740 -0.268278 -3.174904 42 1 0 -3.646971 1.972263 2.349062 43 1 0 3.070685 -1.162177 3.224206 44 1 0 -3.088487 4.355630 -1.008822 45 1 0 5.089048 -0.794251 2.302640 46 1 0 3.126067 -0.275515 -1.466758 47 1 0 7.228966 -0.172800 1.286070 48 1 0 5.285564 0.346276 -2.503448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431156 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522110 4.239974 6.279266 0.000000 5 N 4.942355 3.366745 6.041703 2.975201 0.000000 6 N 2.557715 5.334866 8.665455 3.075108 4.852492 7 N 5.854593 4.486237 6.287098 2.842124 1.350111 8 N 7.009124 4.506509 5.881878 4.799370 2.183728 9 N 9.329628 12.816790 15.680966 9.467084 11.204490 10 C 3.788367 2.866475 5.650268 1.405870 2.456101 11 C 2.830362 3.121586 6.343815 2.384487 3.809190 12 C 3.545014 2.882657 6.362342 2.397900 1.444871 13 C 4.969674 2.361765 4.123880 2.411196 2.823172 14 C 3.953957 4.148033 6.361328 2.803683 4.993017 15 C 1.743805 4.156430 7.804036 2.978349 4.288662 16 C 5.208525 1.352435 3.580241 3.719488 3.281720 17 C 6.196510 3.606473 3.604842 2.741676 3.627366 18 C 2.533881 6.248159 9.919719 4.310847 5.658346 19 C 6.518455 2.334353 2.339794 4.850027 4.315246 20 C 7.350033 4.101380 2.349859 4.126921 4.586544 21 C 5.786258 3.394191 5.781245 4.212376 1.339188 22 C 1.710787 5.992991 10.103444 5.031235 5.788255 23 C 7.460365 3.584035 1.339761 4.976881 4.848882 24 C 3.972098 7.621288 11.064227 5.107894 6.655874 25 C 6.973554 4.993364 6.160709 4.057594 2.083716 26 C 4.694503 8.699809 12.364150 6.454763 7.741237 27 C 4.962209 8.051363 10.994272 4.856140 6.813882 28 C 6.065378 9.971519 13.457529 7.380583 8.789992 29 C 6.276752 9.409189 12.205191 6.025929 7.982338 30 C 6.749415 10.294700 13.389464 7.199999 8.901675 31 C 8.172470 11.682657 14.641520 8.428008 10.155215 32 H 2.789563 2.395099 6.057109 3.295463 4.034117 33 H 3.240594 3.871194 7.397573 2.523564 2.072565 34 H 3.183504 2.296039 6.430385 3.339085 2.055231 35 H 4.384610 4.979913 6.916338 2.506292 5.178962 36 H 4.821517 3.970780 5.429565 3.086545 5.112264 37 H 3.909499 4.675127 7.043730 3.828528 5.900426 38 H 5.132744 4.527241 6.306944 0.971598 2.521959 39 H 6.389907 4.478686 4.486872 2.328357 3.895431 40 H 6.936105 2.573928 2.602825 5.817371 4.982290 41 H 8.297629 5.180735 2.588622 4.749473 5.411941 42 H 5.647378 2.983552 5.846411 4.863018 2.123996 43 H 2.443171 6.796141 11.060211 6.060584 6.583556 44 H 7.927259 5.987039 6.570672 4.656492 3.121264 45 H 4.424299 8.665530 12.604134 6.933581 7.927407 46 H 4.889407 7.439624 10.073805 3.960913 6.203813 47 H 6.763425 10.822341 14.447704 8.406671 9.668308 48 H 7.096958 9.889576 12.319865 6.203413 8.333715 6 7 8 9 10 6 N 0.000000 7 N 5.198912 0.000000 8 N 7.022577 2.251759 0.000000 9 N 7.588297 10.907363 12.993711 0.000000 10 C 3.203595 2.955890 4.401566 10.335881 0.000000 11 C 2.479067 4.452980 5.824478 10.007223 1.553615 12 C 3.571672 2.419928 3.593915 10.417842 1.543447 13 C 4.634495 3.282770 4.147006 11.753332 1.526401 14 C 2.980110 5.376525 6.881287 10.009053 2.538993 15 C 1.294806 4.923762 6.454155 8.844153 2.525774 16 C 5.503384 4.074002 4.243036 12.870072 2.558147 17 C 5.433187 3.603224 4.520620 12.107322 2.540244 18 C 1.375602 6.059646 7.810441 6.845167 4.387777 19 C 6.825214 4.961072 4.703907 14.153518 3.846275 20 C 6.768037 4.570385 4.956953 13.451813 3.829383 21 C 6.077085 2.197288 1.320604 12.465359 3.520352 22 C 2.309027 6.450724 7.899296 7.753629 4.738976 23 C 7.344324 5.143735 5.022608 14.391877 4.310509 24 C 2.447714 6.828965 8.740609 5.378870 5.501702 25 C 6.504346 1.320374 1.351968 12.056183 4.057659 26 C 3.733665 7.964363 9.783114 4.820104 6.772583 27 C 2.818810 6.726023 8.820871 4.821161 5.583808 28 C 4.864072 8.859529 10.766919 3.501708 7.874925 29 C 4.200172 7.760597 9.897458 3.502326 6.874966 30 C 5.054677 8.771973 10.823359 2.586345 7.923595 31 C 6.447313 9.923493 12.000293 1.159432 9.242798 32 H 3.318514 4.918138 5.905806 10.903840 2.133095 33 H 3.009269 2.714330 4.196647 9.447840 2.149970 34 H 3.970104 3.295145 3.911263 11.019803 2.194022 35 H 2.724925 5.315173 7.083206 9.201416 2.808496 36 H 4.012181 5.451111 6.766312 10.954646 2.749905 37 H 3.220532 6.383696 7.831298 10.052209 3.485320 38 H 3.785387 2.023714 4.124758 9.701097 1.926958 39 H 5.190205 3.553075 4.895188 11.388019 2.706832 40 H 7.567103 5.763455 5.184493 15.004680 4.704683 41 H 7.498276 5.178868 5.597479 13.841078 4.699171 42 H 6.380120 3.221573 2.148080 13.023927 3.914665 43 H 3.348277 7.279883 8.623252 7.724594 5.746879 44 H 7.235142 2.096530 2.143890 12.302812 4.891478 45 H 4.094124 8.310592 9.964048 5.620195 7.047826 46 H 2.436320 6.033195 8.186591 5.638310 4.822868 47 H 5.827641 9.779043 11.618137 3.482616 8.843548 48 H 4.826864 7.952421 10.154418 3.483841 7.215624 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515764 2.524591 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874120 3.847315 2.481662 0.000000 16 C 3.167166 3.064836 1.389898 3.844044 4.482838 17 C 3.536632 3.650112 1.392175 3.571936 4.870409 18 C 3.659601 4.394543 5.859301 4.258456 2.213747 19 C 4.437276 4.369052 2.443102 4.855178 5.814928 20 C 4.710686 4.804971 2.431594 4.632973 6.124946 21 C 4.792895 2.523497 3.431465 5.994563 5.374464 22 C 3.902166 4.470812 6.135979 4.769224 2.429485 23 C 5.049413 5.067311 2.784126 5.159031 6.496031 24 C 4.918519 5.535108 6.990647 5.288244 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155766 26 C 6.147301 6.638964 8.275045 6.577936 4.716043 27 C 5.190247 5.836528 7.009380 5.292791 4.106864 28 C 7.333147 7.781381 9.375356 7.636054 5.959615 29 C 6.548325 7.106696 8.274692 6.556262 5.488580 30 C 7.509680 7.990248 9.379747 7.630769 6.286759 31 C 8.881300 9.318960 10.677016 8.928595 7.695298 32 H 1.090549 2.804208 2.630062 2.153536 2.109215 33 H 2.846408 1.088556 3.443723 4.166255 2.623094 34 H 2.715432 1.085561 2.893361 4.193995 3.011092 35 H 2.152355 4.157823 3.520291 1.086954 2.717769 36 H 2.163876 4.222336 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753730 3.735307 39 H 3.714893 3.897706 2.124624 3.555816 4.884032 40 H 5.154903 5.039776 3.415740 5.647357 6.464766 41 H 5.585541 5.718330 3.413964 5.322374 6.973637 42 H 4.943563 2.859406 3.756026 6.230375 5.513554 43 H 4.933837 5.327197 7.129320 5.814302 3.485492 44 H 6.436403 4.443111 4.781302 7.211876 7.010414 45 H 6.334657 6.777537 8.535807 6.905166 4.843900 46 H 4.534672 5.273653 6.173896 4.508266 3.698185 47 H 8.271239 8.664168 10.352622 8.618331 6.853758 48 H 7.007782 7.566662 8.529072 6.864945 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742688 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080266 2.420736 0.000000 21 C 3.408036 4.183935 6.830063 4.136320 4.805884 22 C 6.629362 7.218011 1.368512 7.983013 8.491157 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884224 7.712980 1.466531 9.227947 9.081434 25 C 4.524543 4.140086 7.341898 5.119413 4.771206 26 C 9.088663 9.062322 2.503128 10.449572 10.429623 27 C 8.083580 7.493205 2.473752 9.371920 8.858356 28 C 10.279478 10.050053 3.768673 11.630495 11.427487 29 C 9.398895 8.655074 3.749946 10.668646 10.007255 30 C 10.423437 9.872577 4.258851 11.734920 11.240846 31 C 11.765843 11.086563 5.685745 13.061298 12.442721 32 H 2.761963 3.826877 4.305871 3.979014 4.792613 33 H 4.117499 4.453790 3.623415 5.440114 5.704459 34 H 2.948091 4.201566 4.643215 4.234831 5.203659 35 H 4.563079 3.784563 4.041441 5.579340 4.944271 36 H 3.389064 2.933421 5.317397 4.164089 3.785486 37 H 4.564713 4.566461 4.301987 5.517952 5.515586 38 H 3.951067 2.847708 4.891037 4.997439 4.156183 39 H 3.342783 1.079644 6.516412 3.859795 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837100 3.391125 1.079587 42 H 3.348678 4.695141 7.058883 4.013346 5.210051 43 H 7.541537 8.249668 2.209993 8.886762 9.511149 44 H 5.392501 4.653843 8.080502 5.858784 5.166841 45 H 9.207587 9.450951 2.733346 10.575050 10.795993 46 H 7.326625 6.542168 2.658613 8.566844 7.892323 47 H 11.205730 11.074156 4.641507 12.567290 12.451742 48 H 9.739346 8.740258 4.614598 10.950914 10.054572 21 22 23 24 25 21 C 0.000000 22 C 6.790649 0.000000 23 C 4.761882 8.799300 0.000000 24 C 7.886262 2.532457 9.735844 0.000000 25 C 2.086434 7.654713 5.205135 8.112653 0.000000 26 C 8.909333 3.020022 11.032714 1.398887 9.209041 27 C 8.119563 3.764358 9.686098 1.398585 8.008236 28 C 9.988987 4.399603 12.127848 2.417355 10.085531 29 C 9.289040 4.943648 10.911604 2.417915 8.997856 30 C 10.165427 5.203435 12.077591 2.792526 9.993130 31 C 11.419095 6.606939 13.342007 4.219439 11.104169 32 H 4.767972 4.222395 4.826351 5.677432 5.908834 33 H 3.239567 3.778684 6.088964 4.650587 3.879575 34 H 2.642878 4.400808 5.188589 5.927315 4.126346 35 H 6.314421 4.843173 5.707565 4.821362 6.492532 36 H 5.973638 5.788562 4.300930 6.341782 6.424287 37 H 6.864322 4.693492 5.911393 5.330646 7.509962 38 H 3.744680 5.588625 5.044691 5.591309 3.222824 39 H 4.670510 7.182330 3.363508 7.316367 4.219324 40 H 4.586919 8.499824 2.156207 9.956152 5.816190 41 H 5.637994 9.353353 2.136689 9.739542 5.280781 42 H 1.077129 6.817877 4.894061 8.228476 3.142867 43 H 7.506558 1.076265 9.766453 2.938547 8.438346 44 H 3.127194 8.502550 5.730915 8.723081 1.077017 45 H 9.006430 2.722210 11.278192 2.156294 9.524982 46 H 7.535252 4.024983 8.783357 2.139035 7.320965 47 H 10.824940 5.058452 13.115072 3.397050 10.979455 48 H 9.656230 5.881781 11.060882 3.397834 9.150825 26 27 28 29 30 26 C 0.000000 27 C 2.408940 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709013 3.709598 2.447051 2.447151 1.426914 32 H 6.799489 6.116272 8.060033 7.490507 8.366442 33 H 5.699366 4.992683 6.805600 6.223930 7.036264 34 H 6.921603 6.437930 8.156852 7.749682 8.526887 35 H 6.170775 4.572770 7.095815 5.753440 6.921184 36 H 7.649770 6.266609 8.689781 7.495034 8.626087 37 H 6.513906 5.464384 7.587796 6.704154 7.674511 38 H 6.889931 5.285885 7.752690 6.363083 7.526815 39 H 8.694267 6.918744 9.574092 7.988471 9.264263 40 H 11.120967 10.205842 12.350389 11.529908 12.542388 41 H 11.113012 9.383728 12.036149 10.452854 11.739891 42 H 9.186315 8.616887 10.345281 9.841760 10.648075 43 H 2.911309 4.307341 4.244292 5.305646 5.283324 44 H 9.822335 8.478599 10.597195 9.359901 10.388435 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353770 3.321064 0.000000 34 H 9.896278 2.563569 1.772995 0.000000 35 H 8.156648 3.051466 4.239084 4.683859 0.000000 36 H 9.894948 2.504063 4.717408 4.515155 1.770931 37 H 8.972068 2.479232 4.892862 4.822442 1.768374 38 H 8.698466 4.021748 2.540859 3.480894 3.450641 39 H 10.410050 4.273445 4.487586 4.651956 3.447229 40 H 13.895251 4.515570 6.118433 4.701900 6.463242 41 H 12.877259 5.761164 6.552453 6.205409 5.490119 42 H 11.947979 4.685817 3.632262 2.541239 6.706197 43 H 6.616600 5.156180 4.594626 5.161004 5.901270 44 H 11.411773 6.843177 4.766497 5.174297 7.101731 45 H 4.570689 6.835717 5.863995 6.895749 6.655737 46 H 4.585742 5.542426 4.546378 5.975003 3.686292 47 H 2.666959 8.938334 7.671334 8.973366 8.122351 48 H 2.667270 8.012599 6.738314 8.308524 5.951026 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052683 4.603193 2.386704 0.000000 40 H 4.987677 6.187946 5.968679 4.938585 0.000000 41 H 4.433091 6.198556 4.711744 2.494348 4.285583 42 H 6.208409 6.989257 4.556679 5.338018 4.228532 43 H 6.830612 5.666806 6.563650 8.233914 9.337643 44 H 7.101288 8.264539 3.740183 4.576385 6.584164 45 H 7.984587 6.762831 7.384518 9.194511 11.159288 46 H 5.409930 4.812849 4.422449 5.913427 9.450786 47 H 9.684498 8.516917 8.763549 10.624107 13.250560 48 H 7.715708 7.083237 6.482881 7.969833 11.868034 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392204 7.464415 0.000000 44 H 5.476663 4.155445 9.289785 0.000000 45 H 11.552524 9.163721 2.249099 10.215632 0.000000 46 H 8.370942 8.092406 4.774346 7.763884 4.281442 47 H 13.082163 11.136303 4.693244 11.498828 2.449258 48 H 10.394235 10.294701 6.323539 9.403912 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260391339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862182368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3015 1915. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3323 2921. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000266 -0.000003411 -0.000002207 2 9 0.000000316 -0.000003594 -0.000000828 3 9 0.000000212 -0.000000197 -0.000000644 4 8 -0.000000403 0.000001638 0.000000594 5 7 -0.000000013 -0.000002248 0.000002447 6 7 0.000000350 0.000000152 -0.000000958 7 7 -0.000001065 0.000000001 0.000004025 8 7 -0.000000959 -0.000002004 0.000004659 9 7 -0.000000335 0.000005170 0.000000520 10 6 0.000000153 -0.000000495 0.000000006 11 6 0.000000616 -0.000000474 -0.000001570 12 6 -0.000000172 -0.000001875 0.000001417 13 6 0.000000172 -0.000000094 -0.000000543 14 6 0.000000761 0.000000953 -0.000003232 15 6 0.000000596 -0.000001065 -0.000001914 16 6 0.000000247 -0.000001892 -0.000000280 17 6 -0.000000175 0.000001356 0.000000029 18 6 0.000000464 -0.000000515 -0.000001706 19 6 0.000000169 -0.000001942 -0.000000766 20 6 -0.000000010 0.000001392 0.000000028 21 6 -0.000000887 -0.000002868 0.000003866 22 6 0.000000721 -0.000002468 -0.000001812 23 6 0.000000166 -0.000000149 -0.000000901 24 6 0.000000145 0.000000553 -0.000000819 25 6 -0.000001455 -0.000000887 0.000005585 26 6 0.000000031 -0.000000001 -0.000001146 27 6 -0.000000123 0.000002442 -0.000000385 28 6 -0.000000011 0.000001040 -0.000000241 29 6 -0.000000423 0.000003607 -0.000000145 30 6 -0.000000049 0.000002976 -0.000000190 31 6 -0.000000127 0.000004372 0.000000252 32 1 0.000000729 -0.000001952 -0.000002498 33 1 -0.000000380 -0.000001634 0.000001705 34 1 -0.000000059 -0.000003418 0.000000722 35 1 0.000000501 0.000002250 -0.000002661 36 1 0.000000699 0.000001326 -0.000003320 37 1 0.000001028 0.000000762 -0.000004576 38 1 -0.000000513 0.000001415 0.000001938 39 1 -0.000000235 0.000002596 0.000000464 40 1 0.000000415 -0.000003200 -0.000001103 41 1 -0.000000183 0.000002691 0.000000188 42 1 -0.000000657 -0.000004532 0.000003380 43 1 0.000000664 -0.000003380 -0.000001575 44 1 -0.000001472 0.000000269 0.000006395 45 1 0.000000397 -0.000001456 -0.000001285 46 1 0.000000030 0.000003011 -0.000000431 47 1 0.000000147 0.000000628 -0.000000621 48 1 -0.000000285 0.000005150 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000107 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= 2.23D-11 DEPred=-2.70D-11 R=-8.26D-01 Trust test=-8.26D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00259 0.00303 0.00353 0.00659 Eigenvalues --- 0.00821 0.00996 0.01420 0.01540 0.01598 Eigenvalues --- 0.01744 0.01884 0.01969 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02199 0.02229 0.02239 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02297 Eigenvalues --- 0.02313 0.02322 0.02323 0.02334 0.02495 Eigenvalues --- 0.02532 0.02568 0.03259 0.03536 0.04122 Eigenvalues --- 0.04960 0.05226 0.05255 0.05576 0.05675 Eigenvalues --- 0.05756 0.05969 0.06037 0.06355 0.06534 Eigenvalues --- 0.07618 0.08219 0.08688 0.09292 0.12591 Eigenvalues --- 0.14993 0.15495 0.15614 0.15946 0.15989 Eigenvalues --- 0.16000 0.16003 0.16004 0.16012 0.16022 Eigenvalues --- 0.16033 0.16080 0.16120 0.16830 0.17226 Eigenvalues --- 0.18159 0.20112 0.20952 0.22053 0.22222 Eigenvalues --- 0.22718 0.23183 0.23293 0.23979 0.24115 Eigenvalues --- 0.24347 0.24659 0.24765 0.25016 0.25078 Eigenvalues --- 0.25145 0.25924 0.26754 0.27474 0.28065 Eigenvalues --- 0.28960 0.29676 0.30208 0.30493 0.32352 Eigenvalues --- 0.33398 0.33723 0.33804 0.34763 0.34978 Eigenvalues --- 0.35051 0.35071 0.35331 0.35418 0.35841 Eigenvalues --- 0.35934 0.35949 0.35981 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36549 0.36625 0.36796 Eigenvalues --- 0.37696 0.41633 0.42458 0.42951 0.43036 Eigenvalues --- 0.43657 0.44955 0.46180 0.46766 0.47205 Eigenvalues --- 0.47449 0.47483 0.48177 0.48374 0.48715 Eigenvalues --- 0.48939 0.50253 0.50583 0.51365 0.52831 Eigenvalues --- 0.53705 0.53945 0.56269 0.57329 0.62016 Eigenvalues --- 0.64216 0.65661 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.15602409D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45377 0.54623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 -0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 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D115 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.045802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570517 2.601827 2 9 0 -3.556455 -0.945741 1.733663 3 9 0 -6.924677 -0.955654 -1.506380 4 8 0 -0.782365 0.315533 -1.214389 5 7 0 -2.183180 1.986171 0.810085 6 7 0 1.563174 -1.044159 0.236819 7 7 0 -1.974612 2.727565 -0.298803 8 7 0 -3.796961 3.457343 0.804322 9 7 0 8.658690 0.774902 -1.744828 10 6 0 -1.502784 -0.184667 -0.115631 11 6 0 -0.864158 -1.546706 0.272606 12 6 0 -1.375812 0.813212 1.054985 13 6 0 -2.968340 -0.395542 -0.486548 14 6 0 -0.773676 -2.474260 -0.935785 15 6 0 0.491471 -1.365349 0.888597 16 6 0 -3.929329 -0.768449 0.445791 17 6 0 -3.407584 -0.220049 -1.795906 18 6 0 2.655854 -0.935378 1.065370 19 6 0 -5.260858 -0.963146 0.138699 20 6 0 -4.734911 -0.405270 -2.157410 21 6 0 -3.278553 2.424603 1.443616 22 6 0 2.396177 -1.184071 2.385804 23 6 0 -5.638404 -0.773935 -1.178600 24 6 0 3.952382 -0.572936 0.483680 25 6 0 -2.967397 3.596911 -0.254054 26 6 0 5.120590 -0.540801 1.252536 27 6 0 4.028774 -0.250234 -0.875021 28 6 0 6.331272 -0.193804 0.685542 29 6 0 5.234895 0.097440 -1.453345 30 6 0 6.394911 0.127978 -0.674326 31 6 0 7.643797 0.485065 -1.264964 32 1 0 -1.519388 -1.987156 1.024919 33 1 0 -0.332463 1.112525 1.137372 34 1 0 -1.699283 0.378658 1.995715 35 1 0 -0.097712 -2.051145 -1.674375 36 1 0 -1.754214 -2.608788 -1.389364 37 1 0 -0.395097 -3.448630 -0.632383 38 1 0 -1.020616 1.253148 -1.304482 39 1 0 -2.679142 0.062802 -2.540889 40 1 0 -5.972220 -1.247807 0.898235 41 1 0 -5.068745 -0.268258 -3.174902 42 1 0 -3.646964 1.972259 2.349080 43 1 0 3.070682 -1.162181 3.224201 44 1 0 -3.088498 4.355628 -1.008804 45 1 0 5.089031 -0.794162 2.302661 46 1 0 3.126089 -0.275598 -1.466782 47 1 0 7.228952 -0.172719 1.286093 48 1 0 5.285589 0.346185 -2.503469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522108 4.239976 6.279265 0.000000 5 N 4.942348 3.366748 6.041699 2.975199 0.000000 6 N 2.557715 5.334869 8.665459 3.075112 4.852494 7 N 5.854588 4.486237 6.287088 2.842120 1.350110 8 N 7.009116 4.506514 5.881878 4.799370 2.183728 9 N 9.329629 12.816797 15.680976 9.467096 11.204504 10 C 3.788364 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343817 2.384487 3.809189 12 C 3.545007 2.882660 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411195 2.823170 14 C 3.953958 4.148034 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804038 2.978350 4.288661 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196507 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248160 9.919721 4.310850 5.658345 19 C 6.518453 2.334353 2.339794 4.850027 4.315244 20 C 7.350031 4.101380 2.349859 4.126920 4.586540 21 C 5.786251 3.394198 5.781249 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031235 5.788250 23 C 7.460363 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621291 11.064231 5.107900 6.655876 25 C 6.973548 4.993365 6.160701 4.057592 2.083716 26 C 4.694502 8.699803 12.364149 6.454758 7.741215 27 C 4.962211 8.051376 10.994285 4.856163 6.813916 28 C 6.065378 9.971515 13.457529 7.380582 8.789977 29 C 6.276753 9.409203 12.205204 6.025951 7.982372 30 C 6.749415 10.294706 13.389473 7.200009 8.901685 31 C 8.172471 11.682664 14.641529 8.428019 10.155227 32 H 2.789561 2.395100 6.057112 3.295463 4.034117 33 H 3.240587 3.871195 7.397572 2.523566 2.072565 34 H 3.183498 2.296039 6.430381 3.339085 2.055231 35 H 4.384612 4.979914 6.916341 2.506292 5.178961 36 H 4.821517 3.970780 5.429569 3.086545 5.112263 37 H 3.909502 4.675127 7.043735 3.828528 5.900425 38 H 5.132741 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895427 40 H 6.936102 2.573928 2.602825 5.817371 4.982289 41 H 8.297627 5.180735 2.588621 4.749471 5.411936 42 H 5.647371 2.983564 5.846421 4.863022 2.123997 43 H 2.443171 6.796139 11.060210 6.060585 6.583551 44 H 7.927254 5.987039 6.570660 4.656489 3.121264 45 H 4.424297 8.665516 12.604128 6.933567 7.927363 46 H 4.889409 7.439646 10.073824 3.960953 6.203875 47 H 6.763424 10.822333 14.447702 8.406664 9.668279 48 H 7.096960 9.889596 12.319884 6.203445 8.333769 6 7 8 9 10 6 N 0.000000 7 N 5.198915 0.000000 8 N 7.022579 2.251759 0.000000 9 N 7.588298 10.907383 12.993726 0.000000 10 C 3.203598 2.955887 4.401568 10.335889 0.000000 11 C 2.479067 4.452977 5.824480 10.007225 1.553615 12 C 3.571674 2.419928 3.593915 10.417853 1.543447 13 C 4.634498 3.282763 4.147009 11.753341 1.526402 14 C 2.980110 5.376521 6.881290 10.009053 2.538993 15 C 1.294806 4.923762 6.454155 8.844154 2.525774 16 C 5.503387 4.073997 4.243040 12.870081 2.558148 17 C 5.433190 3.603214 4.520621 12.107333 2.540244 18 C 1.375602 6.059648 7.810440 6.845167 4.387778 19 C 6.825218 4.961065 4.703910 14.153526 3.846275 20 C 6.768041 4.570374 4.956953 13.451825 3.829383 21 C 6.077087 2.197288 1.320604 12.465370 3.520355 22 C 2.309027 6.450722 7.899289 7.753629 4.738975 23 C 7.344328 5.143725 5.022609 14.391887 4.310510 24 C 2.447715 6.828971 8.740611 5.378871 5.501705 25 C 6.504349 1.320374 1.351967 12.056204 4.057658 26 C 3.733666 7.964343 9.783086 4.820105 6.772577 27 C 2.818810 6.726065 8.820910 4.821161 5.583825 28 C 4.864074 8.859517 10.766898 3.501708 7.874921 29 C 4.200172 7.760639 9.897497 3.502326 6.874982 30 C 5.054678 8.771988 10.823369 2.586345 7.923602 31 C 6.447315 9.923511 12.000306 1.159432 9.242805 32 H 3.318514 4.918136 5.905808 10.903841 2.133096 33 H 3.009272 2.714333 4.196646 9.447851 2.149971 34 H 3.970106 3.295145 3.911263 11.019812 2.194021 35 H 2.724926 5.315169 7.083207 9.201417 2.808496 36 H 4.012181 5.451106 6.766315 10.954647 2.749904 37 H 3.220531 6.383692 7.831301 10.052204 3.485320 38 H 3.785393 2.023709 4.124757 9.701113 1.926958 39 H 5.190209 3.553065 4.895188 11.388031 2.706831 40 H 7.567106 5.763449 5.184497 15.004688 4.704684 41 H 7.498280 5.178856 5.597478 13.841090 4.699171 42 H 6.380122 3.221573 2.148080 13.023935 3.914670 43 H 3.348277 7.279881 8.623244 7.724595 5.746877 44 H 7.235145 2.096529 2.143890 12.302835 4.891475 45 H 4.094126 8.310549 9.963993 5.620195 7.047811 46 H 2.436318 6.033267 8.186659 5.638310 4.822897 47 H 5.827643 9.779015 11.618098 3.482617 8.843539 48 H 4.826863 7.952486 10.154482 3.483841 7.215648 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844046 4.482839 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394543 5.859303 4.258457 2.213747 19 C 4.437279 4.369051 2.443102 4.855181 5.814930 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431470 5.994566 5.374465 22 C 3.902166 4.470808 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535110 6.990651 5.288245 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147302 6.638947 8.275041 6.577947 4.716044 27 C 5.190248 5.836556 7.009395 5.292779 4.106864 28 C 7.333149 7.781369 9.375354 7.636063 5.959615 29 C 6.548327 7.106722 8.274708 6.556252 5.488580 30 C 7.509682 7.990256 9.379754 7.630769 6.286759 31 C 8.881302 9.318970 10.677024 8.928596 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753731 3.735309 39 H 3.714894 3.897704 2.124624 3.555818 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718328 3.413964 5.322378 6.973639 42 H 4.943569 2.859406 3.756035 6.230382 5.513555 43 H 4.933837 5.327193 7.129318 5.814304 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334659 6.777502 8.535795 6.905186 4.843902 46 H 4.534673 5.273702 6.173921 4.508241 3.698185 47 H 8.271241 8.664146 10.352616 8.618346 6.853759 48 H 7.007783 7.566701 8.529095 6.864928 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183938 6.830060 4.136325 4.805887 22 C 6.629360 7.218010 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712985 1.466531 9.227950 9.081438 25 C 4.524540 4.140079 7.341899 5.119408 4.771197 26 C 9.088658 9.062319 2.503127 10.449568 10.429621 27 C 8.083594 7.493220 2.473752 9.371933 8.858370 28 C 10.279476 10.050053 3.768673 11.630494 11.427488 29 C 9.398909 8.655091 3.749946 10.668659 10.007271 30 C 10.423443 9.872586 4.258851 11.734926 11.240855 31 C 11.765851 11.086573 5.685745 13.061306 12.442732 32 H 2.761965 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623414 5.440114 5.704458 34 H 2.948089 4.201563 4.643215 4.234828 5.203656 35 H 4.563081 3.784565 4.041443 5.579342 4.944274 36 H 3.389065 2.933424 5.317398 4.164092 3.785490 37 H 4.564716 4.566464 4.301989 5.517955 5.515590 38 H 3.951066 2.847705 4.891041 4.997437 4.156179 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695149 7.058880 4.013357 5.210060 43 H 7.541535 8.249667 2.209993 8.886760 9.511148 44 H 5.392496 4.653834 8.080503 5.858777 5.166829 45 H 9.207575 9.450942 2.733346 10.575041 10.795985 46 H 7.326647 6.542193 2.658613 8.566864 7.892344 47 H 11.205723 11.074152 4.641507 12.567284 12.451739 48 H 9.739366 8.740281 4.614599 10.950933 10.054594 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761886 8.799300 0.000000 24 C 7.886263 2.532457 9.735848 0.000000 25 C 2.086434 7.654709 5.205128 8.112658 0.000000 26 C 8.909306 3.020020 11.032712 1.398887 9.209018 27 C 8.119597 3.764359 9.686111 1.398585 8.008279 28 C 9.988967 4.399601 12.127848 2.417355 10.085514 29 C 9.289073 4.943649 10.911618 2.417915 8.997900 30 C 10.165435 5.203435 12.077599 2.792526 9.993144 31 C 11.419104 6.606939 13.342017 4.219440 11.104187 32 H 4.767975 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778679 6.088963 4.650590 3.879577 34 H 2.642877 4.400805 5.188586 5.927317 4.126346 35 H 6.314423 4.843175 5.707568 4.821364 6.492530 36 H 5.973643 5.788563 4.300934 6.341784 6.424285 37 H 6.864325 4.693495 5.911397 5.330645 7.509961 38 H 3.744680 5.588624 5.044688 5.591316 3.222821 39 H 4.670512 7.182330 3.363508 7.316371 4.219317 40 H 4.586925 8.499823 2.156208 9.956155 5.816186 41 H 5.637996 9.353354 2.136689 9.739547 5.280772 42 H 1.077129 6.817868 4.894072 8.228475 3.142867 43 H 7.506550 1.076265 9.766452 2.938547 8.438342 44 H 3.127194 8.502546 5.730905 8.723087 1.077017 45 H 9.006379 2.722206 11.278184 2.156294 9.524932 46 H 7.535313 4.024986 8.783377 2.139035 7.321039 47 H 10.824904 5.058449 13.115068 3.397050 10.979421 48 H 9.656284 5.881783 11.060902 3.397835 9.150894 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709013 3.709598 2.447051 2.447151 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699345 4.992717 6.805586 6.223961 7.036273 34 H 6.921588 6.437954 8.156842 7.749705 8.526894 35 H 6.170788 4.572759 7.095826 5.753431 6.921186 36 H 7.649781 6.266600 8.689791 7.495026 8.626089 37 H 6.513923 5.464361 7.587809 6.704133 7.674509 38 H 6.889921 5.285918 7.752685 6.363116 7.526828 39 H 8.694264 6.918760 9.574093 7.988488 9.264272 40 H 11.120963 10.205854 12.350387 11.529920 12.542394 41 H 11.113012 9.383742 12.036152 10.452870 11.739901 42 H 9.186288 8.616917 10.345259 9.841789 10.648080 43 H 2.911305 4.307343 4.244289 5.305648 5.283324 44 H 9.822311 8.478645 10.597179 9.359950 10.388452 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353781 3.321064 0.000000 34 H 9.896287 2.563568 1.772995 0.000000 35 H 8.156650 3.051466 4.239084 4.683858 0.000000 36 H 9.894950 2.504063 4.717408 4.515153 1.770931 37 H 8.972064 2.479232 4.892862 4.822441 1.768374 38 H 8.698481 4.021748 2.540861 3.480893 3.450642 39 H 10.410061 4.273446 4.487585 4.651953 3.447231 40 H 13.895258 4.515573 6.118432 4.701898 6.463244 41 H 12.877270 5.761167 6.552452 6.205405 5.490122 42 H 11.947986 4.685824 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594621 5.161000 5.901273 44 H 11.411794 6.843175 4.766499 5.174297 7.101727 45 H 4.570689 6.835720 5.863953 6.895717 6.655758 46 H 4.585742 5.542424 4.546436 5.975043 3.686265 47 H 2.666959 8.938336 7.671308 8.973346 8.122367 48 H 2.667270 8.012597 6.738360 8.308558 5.951009 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987679 6.187949 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208418 6.989263 4.556680 5.338024 4.228545 43 H 6.830613 5.666809 6.563650 8.233913 9.337641 44 H 7.101284 8.264536 3.740179 4.576376 6.584158 45 H 7.984605 6.762865 7.384493 9.194502 11.159278 46 H 5.409910 4.812806 4.422507 5.913453 9.450805 47 H 9.684512 8.516940 8.763535 10.624104 13.250554 48 H 7.715693 7.083204 6.482929 7.969859 11.868052 41 42 43 44 45 41 H 0.000000 42 H 6.128275 0.000000 43 H 10.392203 7.464404 0.000000 44 H 5.476649 4.155445 9.289782 0.000000 45 H 11.552518 9.163670 2.249090 10.215582 0.000000 46 H 8.370963 8.092460 4.774350 7.763961 4.281442 47 H 13.082162 11.136266 4.693240 11.498793 2.449257 48 H 10.394258 10.294749 6.323541 9.403987 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898399 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257580166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859371222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2279 2022. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000665 -0.000003322 -0.000002035 2 9 0.000000393 -0.000003535 -0.000000922 3 9 0.000000176 -0.000000197 -0.000000684 4 8 -0.000000222 0.000001398 0.000000626 5 7 -0.000000592 -0.000001856 0.000003038 6 7 0.000000357 0.000000186 -0.000001402 7 7 -0.000000939 -0.000000237 0.000004009 8 7 -0.000001074 -0.000002350 0.000005088 9 7 -0.000000437 0.000005207 0.000000604 10 6 0.000000031 -0.000000335 -0.000000032 11 6 0.000000481 -0.000000657 -0.000001907 12 6 -0.000000234 -0.000001876 0.000001336 13 6 0.000000049 -0.000000307 -0.000000169 14 6 0.000000705 0.000001020 -0.000003199 15 6 0.000000478 -0.000001064 -0.000001782 16 6 0.000000221 -0.000001902 -0.000000640 17 6 -0.000000084 0.000001349 0.000000071 18 6 0.000000335 -0.000000602 -0.000001323 19 6 0.000000323 -0.000001900 -0.000000815 20 6 -0.000000061 0.000001410 -0.000000088 21 6 -0.000000733 -0.000003039 0.000003688 22 6 0.000000527 -0.000002489 -0.000001688 23 6 0.000000133 -0.000000230 -0.000000499 24 6 0.000000151 0.000000618 -0.000000934 25 6 -0.000001272 -0.000000586 0.000005312 26 6 0.000000225 -0.000000057 -0.000000965 27 6 -0.000000014 0.000002509 -0.000000484 28 6 0.000000090 0.000001106 -0.000000526 29 6 -0.000000242 0.000003689 -0.000000120 30 6 -0.000000174 0.000002988 -0.000000097 31 6 -0.000000135 0.000004248 0.000000193 32 1 0.000000691 -0.000001902 -0.000002486 33 1 -0.000000312 -0.000001668 0.000001688 34 1 -0.000000016 -0.000003299 0.000000779 35 1 0.000000526 0.000002263 -0.000002674 36 1 0.000000716 0.000001330 -0.000003315 37 1 0.000001047 0.000000732 -0.000004559 38 1 -0.000000534 0.000001451 0.000001932 39 1 -0.000000227 0.000002606 0.000000407 40 1 0.000000439 -0.000003178 -0.000001159 41 1 -0.000000168 0.000002696 0.000000118 42 1 -0.000000505 -0.000004418 0.000003102 43 1 0.000000568 -0.000003424 -0.000001672 44 1 -0.000001514 0.000000361 0.000006329 45 1 0.000000391 -0.000001510 -0.000001305 46 1 -0.000000037 0.000003031 -0.000000456 47 1 0.000000122 0.000000582 -0.000000611 48 1 -0.000000315 0.000005159 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006329 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000014 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= 0.00D+00 DEPred=-3.05D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00179 0.00270 0.00342 0.00367 0.00660 Eigenvalues --- 0.00822 0.00997 0.01410 0.01546 0.01595 Eigenvalues --- 0.01739 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02188 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02258 0.02285 0.02298 Eigenvalues --- 0.02313 0.02322 0.02324 0.02335 0.02496 Eigenvalues --- 0.02533 0.02568 0.03241 0.03524 0.04122 Eigenvalues --- 0.04960 0.05235 0.05298 0.05534 0.05675 Eigenvalues --- 0.05755 0.05920 0.06022 0.06279 0.06553 Eigenvalues --- 0.07598 0.08151 0.08623 0.09277 0.12402 Eigenvalues --- 0.14992 0.15489 0.15611 0.15915 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16033 0.16077 0.16118 0.16813 0.17231 Eigenvalues --- 0.18119 0.19830 0.20923 0.22022 0.22195 Eigenvalues --- 0.22709 0.23217 0.23247 0.23985 0.24091 Eigenvalues --- 0.24287 0.24632 0.24773 0.25014 0.25075 Eigenvalues --- 0.25146 0.25906 0.26651 0.27479 0.28021 Eigenvalues --- 0.28944 0.29617 0.30174 0.30467 0.32317 Eigenvalues --- 0.33381 0.33725 0.33772 0.34733 0.34978 Eigenvalues --- 0.35050 0.35078 0.35315 0.35388 0.35828 Eigenvalues --- 0.35934 0.35947 0.35975 0.36062 0.36106 Eigenvalues --- 0.36180 0.36465 0.36550 0.36608 0.36798 Eigenvalues --- 0.37532 0.41571 0.42457 0.42937 0.43029 Eigenvalues --- 0.43668 0.44903 0.46171 0.46679 0.47143 Eigenvalues --- 0.47423 0.47472 0.48185 0.48354 0.48678 Eigenvalues --- 0.48884 0.50196 0.50530 0.50750 0.52876 Eigenvalues --- 0.53711 0.53969 0.56326 0.57330 0.62033 Eigenvalues --- 0.64229 0.65638 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.58439429D-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= 1.78924055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 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2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 1.06231 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0.00000 0.00000 0.00000 3.13896 D30 -0.92047 0.00000 0.00000 -0.00000 -0.00000 -0.92047 D31 1.23290 -0.00000 0.00000 -0.00000 -0.00000 1.23290 D32 -3.00053 0.00000 0.00000 -0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 0.00000 -0.00000 -0.00000 -2.98168 D34 -0.82831 -0.00000 0.00000 -0.00000 -0.00000 -0.82831 D35 1.22144 0.00000 0.00000 -0.00000 -0.00000 1.22144 D36 1.17438 0.00000 0.00000 -0.00000 -0.00000 1.17438 D37 -2.95544 -0.00000 0.00000 -0.00000 -0.00000 -2.95544 D38 -0.90568 0.00000 0.00000 -0.00000 -0.00000 -0.90568 D39 1.28834 0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 0.00000 0.00000 0.00000 0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 0.00000 0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 0.00000 0.00000 0.00000 0.00000 1.25173 D44 -0.85218 0.00000 0.00000 0.00000 0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83375 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03833 0.00000 0.00000 -0.00000 -0.00000 -3.03833 D49 0.10363 0.00000 0.00000 0.00000 0.00000 0.10363 D50 1.18571 0.00000 0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 0.00000 0.00000 0.00000 0.00000 -1.95551 D52 -0.93555 -0.00000 0.00000 0.00000 0.00000 -0.93555 D53 2.20641 0.00000 0.00000 0.00000 0.00000 2.20641 D54 1.12704 0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97208 0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 -0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D59 1.04899 -0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84716 0.00000 0.00000 0.00000 0.00000 1.84716 D64 -1.28746 0.00000 0.00000 0.00000 0.00000 -1.28746 D65 -2.27402 0.00000 0.00000 0.00000 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-0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D87 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05884 0.00000 0.00000 0.00002 0.00002 -3.05882 D90 0.08256 0.00000 0.00000 0.00002 0.00002 0.08257 D91 0.08579 0.00000 0.00000 0.00002 0.00002 0.08580 D92 -3.05600 0.00000 0.00000 0.00002 0.00002 -3.05599 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00889 0.00000 0.00000 0.00000 0.00000 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.311427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570515 2.601831 2 9 0 -3.556456 -0.945738 1.733664 3 9 0 -6.924675 -0.955658 -1.506381 4 8 0 -0.782364 0.315530 -1.214388 5 7 0 -2.183180 1.986173 0.810082 6 7 0 1.563173 -1.044158 0.236822 7 7 0 -1.974609 2.727565 -0.298807 8 7 0 -3.796962 3.457344 0.804314 9 7 0 8.658687 0.774906 -1.744830 10 6 0 -1.502783 -0.184668 -0.115630 11 6 0 -0.864159 -1.546706 0.272610 12 6 0 -1.375812 0.813214 1.054985 13 6 0 -2.968339 -0.395542 -0.486548 14 6 0 -0.773676 -2.474263 -0.935779 15 6 0 0.491471 -1.365348 0.888600 16 6 0 -3.929329 -0.768448 0.445792 17 6 0 -3.407582 -0.220053 -1.795906 18 6 0 2.655854 -0.935378 1.065373 19 6 0 -5.260858 -0.963146 0.138699 20 6 0 -4.734909 -0.405275 -2.157411 21 6 0 -3.278554 2.424605 1.443610 22 6 0 2.396178 -1.184070 2.385806 23 6 0 -5.638403 -0.773937 -1.178601 24 6 0 3.952381 -0.572936 0.483681 25 6 0 -2.967395 3.596911 -0.254060 26 6 0 5.120594 -0.540819 1.252531 27 6 0 4.028768 -0.250215 -0.875015 28 6 0 6.331274 -0.193822 0.685536 29 6 0 5.234889 0.097461 -1.453341 30 6 0 6.394909 0.127980 -0.674327 31 6 0 7.643795 0.485068 -1.264966 32 1 0 -1.519389 -1.987154 1.024924 33 1 0 -0.332463 1.112527 1.137371 34 1 0 -1.699283 0.378662 1.995715 35 1 0 -0.097712 -2.051149 -1.674370 36 1 0 -1.754215 -2.608791 -1.389358 37 1 0 -0.395097 -3.448632 -0.632375 38 1 0 -1.020614 1.253146 -1.304482 39 1 0 -2.679140 0.062797 -2.540889 40 1 0 -5.972220 -1.247805 0.898235 41 1 0 -5.068743 -0.268265 -3.174903 42 1 0 -3.646968 1.972261 2.349073 43 1 0 3.070684 -1.162178 3.224203 44 1 0 -3.088494 4.355628 -1.008812 45 1 0 5.089038 -0.794197 2.302652 46 1 0 3.126080 -0.275565 -1.466772 47 1 0 7.228958 -0.172752 1.286084 48 1 0 5.285579 0.346221 -2.503461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431154 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522108 4.239976 6.279265 0.000000 5 N 4.942351 3.366748 6.041700 2.975199 0.000000 6 N 2.557715 5.334868 8.665458 3.075111 4.852493 7 N 5.854590 4.486238 6.287092 2.842121 1.350110 8 N 7.009119 4.506513 5.881877 4.799370 2.183729 9 N 9.329629 12.816795 15.680972 9.467092 11.204500 10 C 3.788365 2.866476 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953957 4.148033 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804038 2.978350 4.288661 16 C 5.208524 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604841 2.741675 3.627363 18 C 2.533882 6.248161 9.919721 4.310849 5.658346 19 C 6.518454 2.334353 2.339794 4.850027 4.315244 20 C 7.350032 4.101380 2.349859 4.126920 4.586541 21 C 5.786254 3.394197 5.781247 4.212376 1.339189 22 C 1.710787 5.992991 10.103445 5.031235 5.788252 23 C 7.460364 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621291 11.064230 5.107898 6.655876 25 C 6.973550 4.993366 6.160703 4.057592 2.083716 26 C 4.694503 8.699806 12.364149 6.454760 7.741224 27 C 4.962210 8.051371 10.994280 4.856154 6.813903 28 C 6.065378 9.971517 13.457529 7.380583 8.789984 29 C 6.276753 9.409198 12.205199 6.025943 7.982359 30 C 6.749415 10.294704 13.389469 7.200005 8.901682 31 C 8.172471 11.682662 14.641526 8.428015 10.155223 32 H 2.789561 2.395100 6.057112 3.295463 4.034117 33 H 3.240589 3.871195 7.397572 2.523566 2.072565 34 H 3.183501 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979913 6.916339 2.506293 5.178961 36 H 4.821516 3.970779 5.429568 3.086545 5.112263 37 H 3.909501 4.675127 7.043734 3.828528 5.900425 38 H 5.132742 4.527242 6.306942 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895428 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749472 5.411937 42 H 5.647374 2.983561 5.846417 4.863020 2.123997 43 H 2.443171 6.796141 11.060211 6.060585 6.583553 44 H 7.927255 5.987039 6.570663 4.656489 3.121264 45 H 4.424298 8.665522 12.604131 6.933572 7.927381 46 H 4.889408 7.439638 10.073816 3.960937 6.203851 47 H 6.763424 10.822337 14.447703 8.406667 9.668292 48 H 7.096959 9.889588 12.319877 6.203433 8.333748 6 7 8 9 10 6 N 0.000000 7 N 5.198913 0.000000 8 N 7.022579 2.251759 0.000000 9 N 7.588297 10.907376 12.993721 0.000000 10 C 3.203597 2.955888 4.401568 10.335887 0.000000 11 C 2.479067 4.452978 5.824479 10.007224 1.553615 12 C 3.571674 2.419928 3.593915 10.417850 1.543447 13 C 4.634498 3.282765 4.147007 11.753338 1.526402 14 C 2.980110 5.376522 6.881288 10.009053 2.538993 15 C 1.294806 4.923762 6.454155 8.844154 2.525774 16 C 5.503387 4.073999 4.243039 12.870078 2.558147 17 C 5.433189 3.603217 4.520620 12.107328 2.540244 18 C 1.375602 6.059647 7.810441 6.845167 4.387778 19 C 6.825217 4.961067 4.703909 14.153523 3.846275 20 C 6.768040 4.570378 4.956952 13.451820 3.829383 21 C 6.077086 2.197288 1.320604 12.465367 3.520354 22 C 2.309027 6.450722 7.899292 7.753629 4.738975 23 C 7.344327 5.143728 5.022608 14.391883 4.310510 24 C 2.447714 6.828969 8.740611 5.378871 5.501704 25 C 6.504348 1.320374 1.351967 12.056197 4.057658 26 C 3.733665 7.964351 9.783098 4.820105 6.772579 27 C 2.818810 6.726048 8.820895 4.821161 5.583818 28 C 4.864073 8.859522 10.766907 3.501709 7.874923 29 C 4.200172 7.760623 9.897482 3.502326 6.874976 30 C 5.054678 8.771983 10.823366 2.586346 7.923599 31 C 6.447314 9.923505 12.000302 1.159432 9.242803 32 H 3.318514 4.918137 5.905808 10.903841 2.133095 33 H 3.009272 2.714332 4.196647 9.447849 2.149971 34 H 3.970106 3.295145 3.911263 11.019811 2.194021 35 H 2.724926 5.315170 7.083206 9.201417 2.808496 36 H 4.012181 5.451107 6.766313 10.954647 2.749904 37 H 3.220531 6.383693 7.831300 10.052206 3.485320 38 H 3.785391 2.023710 4.124756 9.701108 1.926958 39 H 5.190207 3.553068 4.895187 11.388026 2.706831 40 H 7.567106 5.763451 5.184496 15.004686 4.704684 41 H 7.498279 5.178860 5.597477 13.841085 4.699171 42 H 6.380122 3.221573 2.148080 13.023933 3.914668 43 H 3.348277 7.279882 8.623248 7.724595 5.746878 44 H 7.235144 2.096529 2.143890 12.302827 4.891476 45 H 4.094125 8.310566 9.964016 5.620195 7.047817 46 H 2.436319 6.033239 8.186632 5.638310 4.822886 47 H 5.827642 9.779027 11.618115 3.482617 8.843543 48 H 4.826863 7.952461 10.154457 3.483841 7.215639 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844045 4.482839 17 C 3.536633 3.650111 1.392175 3.571938 4.870410 18 C 3.659601 4.394543 5.859302 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710688 4.804970 2.431594 4.632975 6.124947 21 C 4.792897 2.523497 3.431468 5.994565 5.374465 22 C 3.902166 4.470810 6.135979 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159034 6.496033 24 C 4.918519 5.535110 6.990649 5.288244 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155765 26 C 6.147301 6.638954 8.275043 6.577942 4.716044 27 C 5.190247 5.836546 7.009389 5.292783 4.106864 28 C 7.333148 7.781375 9.375355 7.636059 5.959615 29 C 6.548326 7.106713 8.274702 6.556256 5.488580 30 C 7.509681 7.990254 9.379752 7.630769 6.286759 31 C 8.881301 9.318967 10.677022 8.928596 7.695298 32 H 1.090549 2.804207 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897704 2.124624 3.555818 4.884032 40 H 5.154905 5.039776 3.415740 5.647359 6.464767 41 H 5.585543 5.718329 3.413964 5.322377 6.973638 42 H 4.943567 2.859406 3.756032 6.230380 5.513556 43 H 4.933837 5.327195 7.129319 5.814303 3.485492 44 H 6.436401 4.443111 4.781299 7.211874 7.010413 45 H 6.334658 6.777516 8.535800 6.905178 4.843901 46 H 4.534673 5.273683 6.173911 4.508251 3.698185 47 H 8.271240 8.664156 10.352619 8.618340 6.853758 48 H 7.007782 7.566686 8.529086 6.864935 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742689 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408040 4.183936 6.830062 4.136324 4.805886 22 C 6.629362 7.218011 1.368512 7.983013 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884226 7.712983 1.466531 9.227949 9.081437 25 C 4.524541 4.140081 7.341898 5.119409 4.771199 26 C 9.088660 9.062320 2.503127 10.449570 10.429622 27 C 8.083589 7.493214 2.473752 9.371928 8.858365 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398904 8.655084 3.749946 10.668654 10.007264 30 C 10.423441 9.872583 4.258851 11.734924 11.240852 31 C 11.765848 11.086569 5.685745 13.061303 12.442728 32 H 2.761965 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623415 5.440114 5.704458 34 H 2.948089 4.201563 4.643216 4.234828 5.203656 35 H 4.563080 3.784564 4.041442 5.579341 4.944273 36 H 3.389064 2.933424 5.317398 4.164090 3.785489 37 H 4.564715 4.566464 4.301988 5.517954 5.515589 38 H 3.951066 2.847706 4.891039 4.997438 4.156180 39 H 3.342783 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348685 4.695146 7.058882 4.013353 5.210056 43 H 7.541536 8.249668 2.209993 8.886761 9.511149 44 H 5.392498 4.653836 8.080502 5.858780 5.166832 45 H 9.207580 9.450946 2.733346 10.575045 10.795988 46 H 7.326639 6.542183 2.658613 8.566856 7.892336 47 H 11.205727 11.074154 4.641507 12.567287 12.451740 48 H 9.739359 8.740272 4.614599 10.950926 10.054585 21 22 23 24 25 21 C 0.000000 22 C 6.790645 0.000000 23 C 4.761885 8.799301 0.000000 24 C 7.886263 2.532457 9.735847 0.000000 25 C 2.086434 7.654711 5.205130 8.112656 0.000000 26 C 8.909317 3.020021 11.032713 1.398886 9.209028 27 C 8.119584 3.764359 9.686106 1.398585 8.008262 28 C 9.988976 4.399602 12.127849 2.417355 10.085522 29 C 9.289060 4.943648 10.911613 2.417915 8.997883 30 C 10.165433 5.203435 12.077596 2.792526 9.993139 31 C 11.419102 6.606939 13.342013 4.219440 11.104181 32 H 4.767974 4.222394 4.826354 5.677431 5.908833 33 H 3.239566 3.778681 6.088963 4.650590 3.879576 34 H 2.642878 4.400807 5.188586 5.927318 4.126346 35 H 6.314422 4.843175 5.707566 4.821364 6.492530 36 H 5.973641 5.788562 4.300933 6.341783 6.424286 37 H 6.864324 4.693493 5.911396 5.330645 7.509961 38 H 3.744679 5.588625 5.044689 5.591314 3.222821 39 H 4.670510 7.182330 3.363508 7.316369 4.219318 40 H 4.586923 8.499824 2.156208 9.956155 5.816188 41 H 5.637995 9.353354 2.136689 9.739545 5.280774 42 H 1.077129 6.817873 4.894068 8.228476 3.142867 43 H 7.506554 1.076265 9.766452 2.938547 8.438343 44 H 3.127194 8.502547 5.730908 8.723084 1.077017 45 H 9.006400 2.722207 11.278188 2.156294 9.524953 46 H 7.535289 4.024985 8.783369 2.139035 7.321010 47 H 10.824920 5.058450 13.115070 3.397050 10.979436 48 H 9.656263 5.881782 11.060894 3.397835 9.150867 26 27 28 29 30 26 C 0.000000 27 C 2.408940 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366442 33 H 5.699354 4.992705 6.805593 6.223950 7.036271 34 H 6.921596 6.437946 8.156847 7.749697 8.526893 35 H 6.170783 4.572764 7.095822 5.753435 6.921185 36 H 7.649776 6.266604 8.689787 7.495029 8.626088 37 H 6.513916 5.464369 7.587803 6.704141 7.674509 38 H 6.889925 5.285906 7.752687 6.363104 7.526824 39 H 8.694265 6.918753 9.574093 7.988481 9.264268 40 H 11.120965 10.205850 12.350389 11.529915 12.542392 41 H 11.113012 9.383737 12.036151 10.452864 11.739897 42 H 9.186300 8.616906 10.345269 9.841779 10.648080 43 H 2.911307 4.307342 4.244290 5.305647 5.283324 44 H 9.822321 8.478626 10.597186 9.359931 10.388446 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353778 3.321063 0.000000 34 H 9.896285 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972065 2.479232 4.892862 4.822441 1.768374 38 H 8.698476 4.021748 2.540861 3.480893 3.450642 39 H 10.410057 4.273446 4.487586 4.651953 3.447230 40 H 13.895256 4.515572 6.118433 4.701898 6.463243 41 H 12.877266 5.761166 6.552453 6.205406 5.490121 42 H 11.947985 4.685822 3.632259 2.541239 6.706201 43 H 6.616601 5.156179 4.594623 5.161003 5.901272 44 H 11.411786 6.843176 4.766499 5.174297 7.101728 45 H 4.570690 6.835718 5.863970 6.895731 6.655750 46 H 4.585742 5.542425 4.546414 5.975028 3.686276 47 H 2.666959 8.938335 7.671319 8.973356 8.122361 48 H 2.667270 8.012598 6.738343 8.308546 5.951016 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052686 4.603195 2.386701 0.000000 40 H 4.987678 6.187948 5.968678 4.938585 0.000000 41 H 4.433095 6.198560 4.711741 2.494348 4.285583 42 H 6.208415 6.989261 4.556679 5.338021 4.228541 43 H 6.830613 5.666807 6.563650 8.233913 9.337642 44 H 7.101285 8.264536 3.740179 4.576378 6.584160 45 H 7.984598 6.762851 7.384503 9.194505 11.159282 46 H 5.409918 4.812823 4.422485 5.913442 9.450798 47 H 9.684506 8.516930 8.763541 10.624105 13.250557 48 H 7.715699 7.083216 6.482911 7.969848 11.868045 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392204 7.464409 0.000000 44 H 5.476652 4.155445 9.289783 0.000000 45 H 11.552520 9.163692 2.249093 10.215602 0.000000 46 H 8.370955 8.092440 4.774348 7.763930 4.281442 47 H 13.082162 11.136282 4.693241 11.498808 2.449258 48 H 10.394248 10.294731 6.323540 9.403957 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258451599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860242643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2890 1141. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000582 -0.000003348 -0.000002089 2 9 0.000000377 -0.000003545 -0.000000882 3 9 0.000000183 -0.000000195 -0.000000667 4 8 -0.000000274 0.000001438 0.000000640 5 7 -0.000000451 -0.000001864 0.000002843 6 7 0.000000299 0.000000168 -0.000001307 7 7 -0.000000982 -0.000000207 0.000004026 8 7 -0.000001080 -0.000002239 0.000005055 9 7 -0.000000401 0.000005201 0.000000577 10 6 0.000000061 -0.000000351 -0.000000011 11 6 0.000000527 -0.000000615 -0.000001844 12 6 -0.000000221 -0.000001892 0.000001362 13 6 0.000000092 -0.000000261 -0.000000288 14 6 0.000000719 0.000001011 -0.000003216 15 6 0.000000494 -0.000001064 -0.000001818 16 6 0.000000281 -0.000001899 -0.000000554 17 6 -0.000000124 0.000001345 0.000000062 18 6 0.000000394 -0.000000575 -0.000001434 19 6 0.000000248 -0.000001920 -0.000000789 20 6 -0.000000027 0.000001411 -0.000000051 21 6 -0.000000805 -0.000003037 0.000003762 22 6 0.000000575 -0.000002485 -0.000001682 23 6 0.000000133 -0.000000202 -0.000000658 24 6 0.000000205 0.000000609 -0.000000873 25 6 -0.000001236 -0.000000723 0.000005342 26 6 0.000000141 -0.000000048 -0.000001020 27 6 -0.000000039 0.000002480 -0.000000427 28 6 0.000000050 0.000001094 -0.000000438 29 6 -0.000000261 0.000003675 -0.000000164 30 6 -0.000000130 0.000002997 -0.000000139 31 6 -0.000000187 0.000004258 0.000000233 32 1 0.000000696 -0.000001914 -0.000002487 33 1 -0.000000339 -0.000001661 0.000001694 34 1 -0.000000017 -0.000003316 0.000000763 35 1 0.000000512 0.000002253 -0.000002664 36 1 0.000000721 0.000001330 -0.000003312 37 1 0.000001042 0.000000743 -0.000004564 38 1 -0.000000523 0.000001443 0.000001927 39 1 -0.000000241 0.000002602 0.000000432 40 1 0.000000424 -0.000003188 -0.000001134 41 1 -0.000000168 0.000002694 0.000000147 42 1 -0.000000532 -0.000004442 0.000003156 43 1 0.000000588 -0.000003415 -0.000001648 44 1 -0.000001514 0.000000363 0.000006328 45 1 0.000000399 -0.000001479 -0.000001322 46 1 -0.000000022 0.000003018 -0.000000468 47 1 0.000000135 0.000000607 -0.000000612 48 1 -0.000000302 0.000005144 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006328 RMS 0.000001891 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 0.000000031 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= 2.27D-12 DEPred=-1.31D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00186 0.00267 0.00331 0.00366 0.00660 Eigenvalues --- 0.00827 0.00996 0.01412 0.01542 0.01595 Eigenvalues --- 0.01739 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02258 0.02285 0.02297 Eigenvalues --- 0.02313 0.02322 0.02324 0.02335 0.02494 Eigenvalues --- 0.02533 0.02569 0.03239 0.03520 0.04120 Eigenvalues --- 0.04959 0.05235 0.05306 0.05534 0.05675 Eigenvalues --- 0.05755 0.05905 0.06007 0.06294 0.06537 Eigenvalues --- 0.07595 0.08154 0.08640 0.09280 0.12423 Eigenvalues --- 0.14983 0.15485 0.15606 0.15915 0.15990 Eigenvalues --- 0.16000 0.16003 0.16004 0.16013 0.16020 Eigenvalues --- 0.16033 0.16077 0.16117 0.16809 0.17230 Eigenvalues --- 0.18134 0.19832 0.20915 0.22030 0.22193 Eigenvalues --- 0.22708 0.23206 0.23260 0.24003 0.24090 Eigenvalues --- 0.24283 0.24631 0.24767 0.25016 0.25075 Eigenvalues --- 0.25146 0.25911 0.26653 0.27471 0.28034 Eigenvalues --- 0.28955 0.29623 0.30165 0.30471 0.32324 Eigenvalues --- 0.33396 0.33684 0.33736 0.34733 0.34978 Eigenvalues --- 0.35050 0.35076 0.35315 0.35388 0.35829 Eigenvalues --- 0.35934 0.35947 0.35977 0.36061 0.36106 Eigenvalues --- 0.36180 0.36460 0.36548 0.36614 0.36789 Eigenvalues --- 0.37550 0.41571 0.42450 0.42856 0.43029 Eigenvalues --- 0.43673 0.44944 0.46174 0.46720 0.47147 Eigenvalues --- 0.47429 0.47462 0.48178 0.48346 0.48680 Eigenvalues --- 0.48947 0.50193 0.50547 0.50776 0.52848 Eigenvalues --- 0.53702 0.53920 0.56317 0.57325 0.62002 Eigenvalues --- 0.64205 0.65642 1.28411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.26655175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85985466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 -0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 -0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 -0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.924134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570510 2.601825 2 9 0 -3.556457 -0.945749 1.733661 3 9 0 -6.924676 -0.955653 -1.506385 4 8 0 -0.782366 0.315541 -1.214385 5 7 0 -2.183186 1.986169 0.810093 6 7 0 1.563175 -1.044158 0.236816 7 7 0 -1.974618 2.727567 -0.298793 8 7 0 -3.796971 3.457337 0.804332 9 7 0 8.658698 0.774885 -1.744829 10 6 0 -1.502785 -0.184664 -0.115629 11 6 0 -0.864157 -1.546704 0.272603 12 6 0 -1.375815 0.813211 1.054991 13 6 0 -2.968340 -0.395539 -0.486548 14 6 0 -0.773673 -2.474253 -0.935792 15 6 0 0.491473 -1.365347 0.888593 16 6 0 -3.929330 -0.768452 0.445790 17 6 0 -3.407584 -0.220042 -1.795905 18 6 0 2.655855 -0.935375 1.065368 19 6 0 -5.260858 -0.963149 0.138695 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278561 2.424597 1.443624 22 6 0 2.396177 -1.184065 2.385802 23 6 0 -5.638403 -0.773933 -1.178603 24 6 0 3.952384 -0.572937 0.483677 25 6 0 -2.967406 3.596910 -0.254042 26 6 0 5.120587 -0.540776 1.252540 27 6 0 4.028782 -0.250262 -0.875030 28 6 0 6.331270 -0.193784 0.685546 29 6 0 5.234905 0.097407 -1.453354 30 6 0 6.394916 0.127969 -0.674328 31 6 0 7.643804 0.485052 -1.264966 32 1 0 -1.519386 -1.987158 1.024914 33 1 0 -0.332467 1.112527 1.137379 34 1 0 -1.699286 0.378653 1.995718 35 1 0 -0.097709 -2.051135 -1.674379 36 1 0 -1.754212 -2.608779 -1.389371 37 1 0 -0.395094 -3.448624 -0.632393 38 1 0 -1.020618 1.253157 -1.304474 39 1 0 -2.679142 0.062813 -2.540886 40 1 0 -5.972221 -1.247815 0.898229 41 1 0 -5.068744 -0.268247 -3.174902 42 1 0 -3.646972 1.972248 2.349086 43 1 0 3.070682 -1.162174 3.224199 44 1 0 -3.088507 4.355629 -1.008791 45 1 0 5.089023 -0.794113 2.302670 46 1 0 3.126102 -0.275645 -1.466796 47 1 0 7.228946 -0.172680 1.286103 48 1 0 5.285604 0.346131 -2.503482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522104 4.239977 6.279265 0.000000 5 N 4.942342 3.366748 6.041698 2.975198 0.000000 6 N 2.557715 5.334872 8.665460 3.075115 4.852499 7 N 5.854581 4.486237 6.287087 2.842119 1.350110 8 N 7.009110 4.506513 5.881873 4.799368 2.183729 9 N 9.329629 12.816805 15.680981 9.467104 11.204520 10 C 3.788360 2.866478 5.650268 1.405870 2.456099 11 C 2.830361 3.121589 6.343818 2.384487 3.809189 12 C 3.545001 2.882660 6.362340 2.397899 1.444871 13 C 4.969668 2.361766 4.123880 2.411195 2.823169 14 C 3.953961 4.148034 6.361332 2.803684 4.993016 15 C 1.743805 4.156433 7.804039 2.978350 4.288662 16 C 5.208521 1.352435 3.580241 3.719489 3.281718 17 C 6.196505 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248163 9.919722 4.310850 5.658348 19 C 6.518453 2.334353 2.339793 4.850027 4.315243 20 C 7.350030 4.101380 2.349859 4.126919 4.586538 21 C 5.786245 3.394197 5.781245 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031233 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621295 11.064233 5.107902 6.655883 25 C 6.973541 4.993365 6.160696 4.057590 2.083716 26 C 4.694501 8.699803 12.364148 6.454755 7.741209 27 C 4.962212 8.051386 10.994291 4.856176 6.813942 28 C 6.065377 9.971516 13.457530 7.380581 8.789975 29 C 6.276754 9.409213 12.205210 6.025965 7.982399 30 C 6.749415 10.294712 13.389476 7.200016 8.901698 31 C 8.172471 11.682671 14.641534 8.428027 10.155242 32 H 2.789562 2.395102 6.057114 3.295464 4.034117 33 H 3.240579 3.871196 7.397572 2.523566 2.072565 34 H 3.183493 2.296039 6.430381 3.339085 2.055231 35 H 4.384613 4.979915 6.916341 2.506293 5.178961 36 H 4.821519 3.970780 5.429569 3.086544 5.112261 37 H 3.909508 4.675127 7.043735 3.828529 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521956 39 H 6.389902 4.478686 4.486872 2.328355 3.895424 40 H 6.936103 2.573928 2.602825 5.817371 4.982289 41 H 8.297626 5.180735 2.588622 4.749471 5.411934 42 H 5.647366 2.983563 5.846418 4.863020 2.123997 43 H 2.443171 6.796140 11.060210 6.060582 6.583548 44 H 7.927246 5.987038 6.570655 4.656486 3.121263 45 H 4.424296 8.665511 12.604124 6.933558 7.927344 46 H 4.889411 7.439661 10.073833 3.960976 6.203915 47 H 6.763423 10.822332 14.447700 8.406660 9.668270 48 H 7.096961 9.889609 12.319893 6.203465 8.333806 6 7 8 9 10 6 N 0.000000 7 N 5.198919 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907401 12.993747 0.000000 10 C 3.203601 2.955886 4.401567 10.335896 0.000000 11 C 2.479067 4.452977 5.824479 10.007226 1.553615 12 C 3.571680 2.419927 3.593915 10.417865 1.543447 13 C 4.634500 3.282762 4.147005 11.753348 1.526402 14 C 2.980108 5.376520 6.881287 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525775 16 C 5.503390 4.073996 4.243037 12.870087 2.558148 17 C 5.433191 3.603211 4.520616 12.107338 2.540244 18 C 1.375602 6.059650 7.810443 6.845168 4.387779 19 C 6.825219 4.961064 4.703906 14.153532 3.846276 20 C 6.768042 4.570372 4.956947 13.451830 3.829383 21 C 6.077092 2.197288 1.320604 12.465389 3.520354 22 C 2.309027 6.450718 7.899288 7.753629 4.738973 23 C 7.344329 5.143724 5.022604 14.391892 4.310510 24 C 2.447715 6.828977 8.740619 5.378871 5.501708 25 C 6.504354 1.320374 1.351967 12.056225 4.057656 26 C 3.733667 7.964335 9.783080 4.820105 6.772574 27 C 2.818810 6.726093 8.820939 4.821161 5.583836 28 C 4.864075 8.859514 10.766897 3.501709 7.874921 29 C 4.200173 7.760669 9.897528 3.502326 6.874994 30 C 5.054679 8.772003 10.823386 2.586346 7.923607 31 C 6.447316 9.923528 12.000325 1.159432 9.242812 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009279 2.714333 4.196647 9.447866 2.149971 34 H 3.970111 3.295145 3.911263 11.019824 2.194021 35 H 2.724923 5.315168 7.083206 9.201414 2.808497 36 H 4.012179 5.451103 6.766311 10.954644 2.749903 37 H 3.220528 6.383691 7.831298 10.052198 3.485320 38 H 3.785396 2.023708 4.124755 9.701125 1.926958 39 H 5.190209 3.553062 4.895183 11.388037 2.706831 40 H 7.567109 5.763449 5.184493 15.004694 4.704684 41 H 7.498281 5.178853 5.597471 13.841094 4.699171 42 H 6.380128 3.221573 2.148081 13.023953 3.914669 43 H 3.348277 7.279877 8.623242 7.724594 5.746875 44 H 7.235149 2.096529 2.143890 12.302858 4.891474 45 H 4.094127 8.310527 9.963972 5.620195 7.047803 46 H 2.436318 6.033312 8.186703 5.638310 4.822916 47 H 5.827644 9.779004 11.618088 3.482617 8.843535 48 H 4.826864 7.952529 10.154527 3.483841 7.215664 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844046 4.482840 17 C 3.536633 3.650109 1.392175 3.571939 4.870410 18 C 3.659602 4.394545 5.859303 4.258456 2.213747 19 C 4.437279 4.369051 2.443102 4.855181 5.814931 20 C 4.710689 4.804969 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431467 5.994565 5.374466 22 C 3.902165 4.470805 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496034 24 C 4.918520 5.535116 6.990653 5.288243 3.573483 25 C 5.581915 3.463481 3.999214 6.491245 6.155765 26 C 6.147303 6.638942 8.275039 6.577951 4.716044 27 C 5.190248 5.836577 7.009404 5.292770 4.106865 28 C 7.333150 7.781369 9.375354 7.636066 5.959616 29 C 6.548327 7.106743 8.274718 6.556244 5.488581 30 C 7.509683 7.990267 9.379759 7.630766 6.286760 31 C 8.881303 9.318982 10.677031 8.928593 7.695300 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193994 3.011093 35 H 2.152355 4.157823 3.520293 1.086954 2.717769 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897703 2.124624 3.555819 4.884032 40 H 5.154906 5.039776 3.415740 5.647360 6.464769 41 H 5.585543 5.718327 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756032 6.230381 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334660 6.777487 8.535789 6.905195 4.843902 46 H 4.534673 5.273734 6.173936 4.508225 3.698186 47 H 8.271242 8.664140 10.352614 8.618351 6.853759 48 H 7.007783 7.566730 8.529108 6.864915 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742690 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408039 4.183934 6.830064 4.136323 4.805883 22 C 6.629361 7.218009 1.368512 7.983012 8.491156 23 C 2.357884 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712986 1.466531 9.227952 9.081440 25 C 4.524538 4.140074 7.341901 5.119405 4.771192 26 C 9.088657 9.062317 2.503127 10.449567 10.429620 27 C 8.083603 7.493228 2.473752 9.371940 8.858377 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398919 8.655099 3.749947 10.668667 10.007278 30 C 10.423449 9.872591 4.258851 11.734931 11.240859 31 C 11.765857 11.086579 5.685746 13.061311 12.442737 32 H 2.761966 3.826880 4.305871 3.979019 4.792617 33 H 4.117499 4.453789 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643218 4.234827 5.203655 35 H 4.563081 3.784566 4.041441 5.579342 4.944275 36 H 3.389065 2.933424 5.317397 4.164091 3.785490 37 H 4.564715 4.566464 4.301988 5.517954 5.515590 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348686 4.695145 7.058884 4.013354 5.210056 43 H 7.541535 8.249666 2.209994 8.886760 9.511147 44 H 5.392494 4.653828 8.080505 5.858774 5.166823 45 H 9.207570 9.450937 2.733346 10.575037 10.795981 46 H 7.326661 6.542205 2.658614 8.566876 7.892355 47 H 11.205722 11.074149 4.641507 12.567283 12.451737 48 H 9.739379 8.740293 4.614599 10.950944 10.054604 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761883 8.799300 0.000000 24 C 7.886271 2.532456 9.735850 0.000000 25 C 2.086434 7.654706 5.205124 8.112665 0.000000 26 C 8.909301 3.020019 11.032711 1.398886 9.209010 27 C 8.119623 3.764360 9.686117 1.398585 8.008308 28 C 9.988966 4.399600 12.127849 2.417355 10.085512 29 C 9.289101 4.943649 10.911625 2.417915 8.997932 30 C 10.165450 5.203435 12.077603 2.792527 9.993160 31 C 11.419122 6.606939 13.342022 4.219440 11.104206 32 H 4.767975 4.222394 4.826356 5.677431 5.908832 33 H 3.239565 3.778676 6.088963 4.650598 3.879577 34 H 2.642878 4.400804 5.188586 5.927323 4.126346 35 H 6.314423 4.843175 5.707568 4.821362 6.492529 36 H 5.973640 5.788564 4.300934 6.341782 6.424281 37 H 6.864324 4.693498 5.911397 5.330643 7.509959 38 H 3.744678 5.588620 5.044688 5.591320 3.222819 39 H 4.670508 7.182327 3.363508 7.316372 4.219311 40 H 4.586923 8.499825 2.156208 9.956158 5.816184 41 H 5.637992 9.353352 2.136689 9.739548 5.280766 42 H 1.077129 6.817868 4.894068 8.228483 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438338 44 H 3.127194 8.502543 5.730900 8.723094 1.077017 45 H 9.006360 2.722203 11.278180 2.156294 9.524910 46 H 7.535353 4.024988 8.783387 2.139035 7.321085 47 H 10.824895 5.058447 13.115067 3.397051 10.979410 48 H 9.656324 5.881784 11.060912 3.397835 9.150941 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699340 4.992742 6.805586 6.223986 7.036286 34 H 6.921585 6.437973 8.156842 7.749723 8.526904 35 H 6.170790 4.572749 7.095828 5.753422 6.921183 36 H 7.649784 6.266592 8.689793 7.495018 8.626086 37 H 6.513930 5.464345 7.587814 6.704118 7.674503 38 H 6.889915 5.285938 7.752682 6.363136 7.526837 39 H 8.694262 6.918768 9.574092 7.988496 9.264276 40 H 11.120963 10.205862 12.350389 11.529928 12.542399 41 H 11.113010 9.383748 12.036151 10.452876 11.739904 42 H 9.186284 8.616942 10.345259 9.841816 10.648094 43 H 2.911303 4.307344 4.244287 5.305649 5.283323 44 H 9.822303 8.478675 10.597176 9.359983 10.388469 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353795 3.321064 0.000000 34 H 9.896298 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717408 4.515152 1.770931 37 H 8.972058 2.479231 4.892863 4.822441 1.768374 38 H 8.698492 4.021748 2.540861 3.480893 3.450643 39 H 10.410066 4.273447 4.487585 4.651951 3.447232 40 H 13.895264 4.515574 6.118433 4.701898 6.463244 41 H 12.877274 5.761168 6.552452 6.205405 5.490123 42 H 11.948002 4.685824 3.632258 2.541240 6.706203 43 H 6.616600 5.156178 4.594617 5.160999 5.901273 44 H 11.411814 6.843174 4.766499 5.174297 7.101725 45 H 4.570689 6.835721 5.863935 6.895704 6.655766 46 H 4.585742 5.542423 4.546476 5.975071 3.686246 47 H 2.666960 8.938337 7.671300 8.973341 8.122372 48 H 2.667270 8.012597 6.738394 8.308583 5.950996 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790586 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433096 6.198560 4.711740 2.494348 4.285583 42 H 6.208415 6.989262 4.556679 5.338020 4.228542 43 H 6.830615 5.666812 6.563645 8.233910 9.337642 44 H 7.101279 8.264533 3.740177 4.576370 6.584156 45 H 7.984613 6.762881 7.384479 9.194496 11.159275 46 H 5.409895 4.812779 4.422541 5.913466 9.450816 47 H 9.684517 8.516949 8.763528 10.624101 13.250553 48 H 7.715681 7.083181 6.482959 7.969871 11.868063 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392202 7.464403 0.000000 44 H 5.476642 4.155445 9.289778 0.000000 45 H 11.552514 9.163653 2.249085 10.215558 0.000000 46 H 8.370972 8.092497 4.774352 7.764008 4.281442 47 H 13.082159 11.136258 4.693237 11.498781 2.449257 48 H 10.394267 10.294785 6.323543 9.404037 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256061578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857852593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000779 -0.000003310 -0.000002089 2 9 0.000000434 -0.000003536 -0.000000973 3 9 0.000000106 -0.000000199 -0.000000726 4 8 -0.000000116 0.000001324 0.000000569 5 7 -0.000000830 -0.000001761 0.000003162 6 7 0.000000459 0.000000218 -0.000001543 7 7 -0.000000973 -0.000000314 0.000004090 8 7 -0.000001101 -0.000002395 0.000005105 9 7 -0.000000512 0.000005173 0.000000652 10 6 -0.000000068 -0.000000349 -0.000000004 11 6 0.000000437 -0.000000683 -0.000002063 12 6 -0.000000228 -0.000001849 0.000001377 13 6 0.000000002 -0.000000380 -0.000000128 14 6 0.000000680 0.000001028 -0.000003162 15 6 0.000000360 -0.000001062 -0.000001641 16 6 0.000000279 -0.000001885 -0.000000734 17 6 -0.000000008 0.000001347 0.000000143 18 6 0.000000345 -0.000000622 -0.000001101 19 6 0.000000295 -0.000001898 -0.000000853 20 6 -0.000000079 0.000001407 -0.000000137 21 6 -0.000000491 -0.000003132 0.000003619 22 6 0.000000481 -0.000002492 -0.000001675 23 6 0.000000198 -0.000000248 -0.000000327 24 6 0.000000115 0.000000617 -0.000000985 25 6 -0.000001248 -0.000000462 0.000005269 26 6 0.000000286 -0.000000058 -0.000000946 27 6 -0.000000017 0.000002515 -0.000000469 28 6 0.000000090 0.000001100 -0.000000565 29 6 -0.000000200 0.000003715 -0.000000122 30 6 -0.000000251 0.000002950 -0.000000021 31 6 0.000000022 0.000004317 0.000000088 32 1 0.000000654 -0.000001879 -0.000002452 33 1 -0.000000273 -0.000001697 0.000001675 34 1 -0.000000033 -0.000003258 0.000000792 35 1 0.000000526 0.000002280 -0.000002676 36 1 0.000000712 0.000001325 -0.000003320 37 1 0.000001058 0.000000713 -0.000004559 38 1 -0.000000552 0.000001478 0.000001918 39 1 -0.000000225 0.000002603 0.000000389 40 1 0.000000461 -0.000003168 -0.000001170 41 1 -0.000000182 0.000002696 0.000000100 42 1 -0.000000514 -0.000004370 0.000003060 43 1 0.000000524 -0.000003429 -0.000001736 44 1 -0.000001531 0.000000377 0.000006321 45 1 0.000000390 -0.000001533 -0.000001303 46 1 -0.000000073 0.000003042 -0.000000469 47 1 0.000000125 0.000000569 -0.000000624 48 1 -0.000000313 0.000005173 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006321 RMS 0.000001893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000051 Search for a local minimum. Step number 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 19 117 DE= -3.64D-12 DEPred=-6.92D-12 R= 5.25D-01 Trust test= 5.25D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00278 0.00336 0.00380 0.00659 Eigenvalues --- 0.00824 0.00997 0.01407 0.01553 0.01593 Eigenvalues --- 0.01739 0.01884 0.01967 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02199 0.02229 0.02238 Eigenvalues --- 0.02242 0.02251 0.02258 0.02285 0.02298 Eigenvalues --- 0.02314 0.02323 0.02326 0.02335 0.02495 Eigenvalues --- 0.02533 0.02569 0.03237 0.03512 0.04118 Eigenvalues --- 0.04959 0.05234 0.05304 0.05532 0.05675 Eigenvalues --- 0.05754 0.05915 0.06042 0.06304 0.06525 Eigenvalues --- 0.07585 0.08141 0.08602 0.09271 0.12367 Eigenvalues --- 0.14974 0.15488 0.15599 0.15912 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16014 0.16019 Eigenvalues --- 0.16033 0.16077 0.16117 0.16817 0.17232 Eigenvalues --- 0.18095 0.19785 0.20971 0.22011 0.22192 Eigenvalues --- 0.22708 0.23192 0.23230 0.23958 0.24095 Eigenvalues --- 0.24283 0.24631 0.24765 0.25016 0.25074 Eigenvalues --- 0.25146 0.25902 0.26645 0.27461 0.28034 Eigenvalues --- 0.28949 0.29616 0.30153 0.30467 0.32299 Eigenvalues --- 0.33380 0.33592 0.33728 0.34735 0.34978 Eigenvalues --- 0.35050 0.35072 0.35307 0.35389 0.35828 Eigenvalues --- 0.35934 0.35947 0.35976 0.36062 0.36106 Eigenvalues --- 0.36178 0.36465 0.36548 0.36612 0.36789 Eigenvalues --- 0.37485 0.41566 0.42417 0.42798 0.43028 Eigenvalues --- 0.43670 0.44912 0.46153 0.46720 0.47111 Eigenvalues --- 0.47409 0.47471 0.48178 0.48343 0.48677 Eigenvalues --- 0.48946 0.50108 0.50526 0.50717 0.52856 Eigenvalues --- 0.53720 0.53906 0.56334 0.57325 0.61997 Eigenvalues --- 0.64260 0.65642 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.72925373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79915718D-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 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91389 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95405 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 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0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13840 -0.00000 0.00000 0.00001 0.00001 -3.13840 D87 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05886 0.00000 0.00000 0.00006 0.00006 -3.05880 D90 0.08254 0.00000 0.00000 0.00006 0.00006 0.08260 D91 0.08576 0.00000 0.00000 0.00006 0.00006 0.08583 D92 -3.05602 0.00000 0.00000 0.00006 0.00006 -3.05596 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13251 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13343 D112 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000043 0.000004 NO Predicted change in Energy=-2.010140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570522 2.601834 2 9 0 -3.556453 -0.945731 1.733666 3 9 0 -6.924676 -0.955661 -1.506376 4 8 0 -0.782362 0.315521 -1.214391 5 7 0 -2.183172 1.986175 0.810073 6 7 0 1.563170 -1.044159 0.236826 7 7 0 -1.974598 2.727565 -0.298817 8 7 0 -3.796950 3.457352 0.804299 9 7 0 8.658677 0.774926 -1.744829 10 6 0 -1.502782 -0.184671 -0.115631 11 6 0 -0.864161 -1.546710 0.272614 12 6 0 -1.375808 0.813215 1.054980 13 6 0 -2.968338 -0.395545 -0.486548 14 6 0 -0.773680 -2.474271 -0.935771 15 6 0 0.491469 -1.365352 0.888604 16 6 0 -3.929328 -0.768446 0.445794 17 6 0 -3.407582 -0.220060 -1.795906 18 6 0 2.655852 -0.935381 1.065376 19 6 0 -5.260857 -0.963144 0.138703 20 6 0 -4.734910 -0.405283 -2.157409 21 6 0 -3.278546 2.424612 1.443598 22 6 0 2.396177 -1.184077 2.385809 23 6 0 -5.638403 -0.773940 -1.178597 24 6 0 3.952378 -0.572936 0.483684 25 6 0 -2.967381 3.596915 -0.254073 26 6 0 5.120596 -0.540846 1.252526 27 6 0 4.028757 -0.250183 -0.875005 28 6 0 6.331275 -0.193844 0.685531 29 6 0 5.234876 0.097498 -1.453332 30 6 0 6.394901 0.127990 -0.674325 31 6 0 7.643786 0.485084 -1.264965 32 1 0 -1.519393 -1.987153 1.024929 33 1 0 -0.332458 1.112525 1.137363 34 1 0 -1.699279 0.378668 1.995713 35 1 0 -0.097715 -2.051161 -1.674363 36 1 0 -1.754218 -2.608800 -1.389349 37 1 0 -0.395101 -3.448639 -0.632364 38 1 0 -1.020609 1.253137 -1.304489 39 1 0 -2.679141 0.062785 -2.540891 40 1 0 -5.972219 -1.247799 0.898241 41 1 0 -5.068744 -0.268277 -3.174902 42 1 0 -3.646963 1.972272 2.349062 43 1 0 3.070683 -1.162186 3.224206 44 1 0 -3.088476 4.355630 -1.008826 45 1 0 5.089046 -0.794251 2.302641 46 1 0 3.126064 -0.275513 -1.466756 47 1 0 7.228963 -0.172796 1.286072 48 1 0 5.285560 0.346283 -2.503446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721177 4.673639 0.000000 4 O 4.522112 4.239974 6.279266 0.000000 5 N 4.942357 3.366749 6.041704 2.975200 0.000000 6 N 2.557714 5.334863 8.665455 3.075107 4.852486 7 N 5.854596 4.486241 6.287099 2.842123 1.350110 8 N 7.009126 4.506517 5.881885 4.799370 2.183729 9 N 9.329629 12.816786 15.680966 9.467082 11.204479 10 C 3.788369 2.866474 5.650267 1.405871 2.456101 11 C 2.830361 3.121584 6.343815 2.384487 3.809190 12 C 3.545016 2.882658 6.362342 2.397900 1.444871 13 C 4.969674 2.361765 4.123880 2.411196 2.823172 14 C 3.953955 4.148031 6.361330 2.803683 4.993017 15 C 1.743805 4.156427 7.804036 2.978350 4.288660 16 C 5.208524 1.352435 3.580241 3.719488 3.281722 17 C 6.196511 3.606473 3.604842 2.741677 3.627366 18 C 2.533881 6.248156 9.919719 4.310848 5.658341 19 C 6.518454 2.334353 2.339794 4.850028 4.315248 20 C 7.350033 4.101379 2.349859 4.126921 4.586544 21 C 5.786261 3.394199 5.781250 4.212377 1.339189 22 C 1.710787 5.992988 10.103444 5.031237 5.788254 23 C 7.460364 3.584035 1.339761 4.976881 4.848883 24 C 3.972098 7.621284 11.064226 5.107893 6.655866 25 C 6.973557 4.993370 6.160713 4.057594 2.083716 26 C 4.694504 8.699805 12.364149 6.454762 7.741230 27 C 4.962209 8.051358 10.994272 4.856137 6.813872 28 C 6.065379 9.971514 13.457528 7.380582 8.789984 29 C 6.276752 9.409184 12.205190 6.025925 7.982327 30 C 6.749415 10.294695 13.389464 7.199996 8.901665 31 C 8.172471 11.682653 14.641520 8.428005 10.155204 32 H 2.789561 2.395095 6.057109 3.295463 4.034117 33 H 3.240596 3.871193 7.397573 2.523565 2.072565 34 H 3.183507 2.296039 6.430383 3.339086 2.055231 35 H 4.384610 4.979911 6.916338 2.506291 5.178961 36 H 4.821514 3.970778 5.429567 3.086546 5.112265 37 H 3.909496 4.675125 7.043733 3.828528 5.900426 38 H 5.132746 4.527241 6.306944 0.971598 2.521958 39 H 6.389909 4.478686 4.486872 2.328358 3.895430 40 H 6.936102 2.573928 2.602826 5.817371 4.982292 41 H 8.297629 5.180735 2.588621 4.749473 5.411940 42 H 5.647382 2.983562 5.846417 4.863020 2.123997 43 H 2.443171 6.796138 11.060210 6.060587 6.583556 44 H 7.927262 5.987044 6.570677 4.656491 3.121264 45 H 4.424300 8.665526 12.604134 6.933581 7.927402 46 H 4.889406 7.439619 10.073805 3.960909 6.203803 47 H 6.763426 10.822337 14.447704 8.406670 9.668300 48 H 7.096958 9.889571 12.319864 6.203408 8.333703 6 7 8 9 10 6 N 0.000000 7 N 5.198906 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588297 10.907351 12.993695 0.000000 10 C 3.203594 2.955890 4.401569 10.335878 0.000000 11 C 2.479067 4.452980 5.824480 10.007223 1.553615 12 C 3.571667 2.419928 3.593915 10.417835 1.543447 13 C 4.634495 3.282770 4.147011 11.753330 1.526401 14 C 2.980113 5.376524 6.881290 10.009057 2.538993 15 C 1.294806 4.923761 6.454154 8.844153 2.525774 16 C 5.503383 4.074004 4.243044 12.870070 2.558146 17 C 5.433187 3.603223 4.520624 12.107321 2.540244 18 C 1.375602 6.059642 7.810436 6.845167 4.387777 19 C 6.825214 4.961074 4.703916 14.153516 3.846275 20 C 6.768038 4.570385 4.956958 13.451814 3.829383 21 C 6.077080 2.197287 1.320604 12.465346 3.520354 22 C 2.309027 6.450724 7.899294 7.753630 4.738977 23 C 7.344324 5.143736 5.022615 14.391876 4.310509 24 C 2.447714 6.828957 8.740600 5.378871 5.501700 25 C 6.504340 1.320374 1.351967 12.056169 4.057660 26 C 3.733664 7.964355 9.783104 4.820105 6.772581 27 C 2.818809 6.726012 8.820859 4.821162 5.583804 28 C 4.864072 8.859520 10.766906 3.501709 7.874923 29 C 4.200171 7.760585 9.897444 3.502327 6.874962 30 C 5.054677 8.771962 10.823346 2.586346 7.923592 31 C 6.447314 9.923481 12.000278 1.159432 9.242795 32 H 3.318514 4.918138 5.905808 10.903841 2.133095 33 H 3.009262 2.714331 4.196647 9.447831 2.149970 34 H 3.970100 3.295145 3.911263 11.019798 2.194022 35 H 2.724929 5.315171 7.083207 9.201420 2.808495 36 H 4.012183 5.451112 6.766317 10.954650 2.749905 37 H 3.220535 6.383695 7.831301 10.052213 3.485320 38 H 3.785385 2.023712 4.124757 9.701092 1.926958 39 H 5.190207 3.553074 4.895190 11.388019 2.706832 40 H 7.567102 5.763458 5.184503 15.004678 4.704683 41 H 7.498278 5.178868 5.597482 13.841079 4.699171 42 H 6.380116 3.221573 2.148080 13.023915 3.914668 43 H 3.348277 7.279884 8.623250 7.724596 5.746880 44 H 7.235136 2.096529 2.143890 12.302795 4.891478 45 H 4.094124 8.310587 9.964039 5.620195 7.047825 46 H 2.436319 6.033184 8.186580 5.638311 4.822863 47 H 5.827641 9.779034 11.618125 3.482616 8.843546 48 H 4.826863 7.952407 10.154403 3.483842 7.215619 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515764 2.524591 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874118 3.847315 2.481663 0.000000 16 C 3.167165 3.064836 1.389898 3.844044 4.482836 17 C 3.536632 3.650112 1.392175 3.571938 4.870410 18 C 3.659602 4.394539 5.859301 4.258458 2.213747 19 C 4.437276 4.369052 2.443102 4.855179 5.814927 20 C 4.710686 4.804971 2.431594 4.632975 6.124946 21 C 4.792897 2.523498 3.431469 5.994566 5.374464 22 C 3.902166 4.470811 6.135979 4.769223 2.429485 23 C 5.049413 5.067311 2.784126 5.159033 6.496031 24 C 4.918519 5.535102 6.990645 5.288246 3.573482 25 C 5.581918 3.463482 3.999223 6.491250 6.155765 26 C 6.147300 6.638959 8.275044 6.577938 4.716043 27 C 5.190246 5.836521 7.009377 5.292793 4.106863 28 C 7.333147 7.781375 9.375354 7.636056 5.959615 29 C 6.548324 7.106688 8.274689 6.556264 5.488579 30 C 7.509680 7.990241 9.379744 7.630771 6.286758 31 C 8.881300 9.318954 10.677014 8.928599 7.695298 32 H 1.090549 2.804207 2.630061 2.153536 2.109215 33 H 2.846406 1.088556 3.443723 4.166253 2.623092 34 H 2.715432 1.085561 2.893360 4.193995 3.011092 35 H 2.152355 4.157822 3.520291 1.086954 2.717770 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727533 38 H 3.217277 2.426271 2.679707 3.753731 3.735308 39 H 3.714894 3.897706 2.124624 3.555818 4.884033 40 H 5.154902 5.039776 3.415740 5.647357 6.464764 41 H 5.585542 5.718330 3.413964 5.322377 6.973638 42 H 4.943567 2.859406 3.756031 6.230379 5.513555 43 H 4.933837 5.327197 7.129320 5.814301 3.485492 44 H 6.436403 4.443111 4.781305 7.211877 7.010413 45 H 6.334657 6.777533 8.535806 6.905168 4.843901 46 H 4.534671 5.273645 6.173893 4.508268 3.698184 47 H 8.271239 8.664162 10.352621 8.618333 6.853758 48 H 7.007781 7.566653 8.529069 6.864948 6.117107 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742689 0.000000 19 C 1.380283 2.780201 7.970807 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408043 4.183938 6.830058 4.136327 4.805887 22 C 6.629360 7.218012 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593959 1.383336 1.382129 24 C 7.884221 7.712980 1.466530 9.227945 9.081434 25 C 4.524548 4.140088 7.341893 5.119418 4.771208 26 C 9.088660 9.062322 2.503127 10.449569 10.429623 27 C 8.083577 7.493204 2.473751 9.371918 8.858356 28 C 10.279475 10.050053 3.768673 11.630493 11.427487 29 C 9.398892 8.655073 3.749946 10.668643 10.007254 30 C 10.423434 9.872577 4.258851 11.734918 11.240846 31 C 11.765840 11.086563 5.685745 13.061296 12.442722 32 H 2.761961 3.826877 4.305871 3.979013 4.792613 33 H 4.117499 4.453790 3.623409 5.440114 5.704459 34 H 2.948090 4.201565 4.643212 4.234829 5.203657 35 H 4.563078 3.784564 4.041444 5.579339 4.944272 36 H 3.389064 2.933424 5.317399 4.164090 3.785489 37 H 4.564714 4.566464 4.301989 5.517953 5.515589 38 H 3.951067 2.847708 4.891037 4.997440 4.156183 39 H 3.342783 1.079644 6.516414 3.859795 2.142973 40 H 2.146600 3.859021 8.635343 1.078871 3.402612 41 H 3.828560 2.159493 8.837102 3.391125 1.079587 42 H 3.348685 4.695145 7.058878 4.013353 5.210055 43 H 7.541535 8.249670 2.209993 8.886760 9.511149 44 H 5.392505 4.653845 8.080496 5.858790 5.166844 45 H 9.207585 9.450952 2.733346 10.575049 10.795993 46 H 7.326622 6.542167 2.658612 8.566842 7.892322 47 H 11.205727 11.074156 4.641507 12.567288 12.451742 48 H 9.739342 8.740256 4.614598 10.950911 10.054571 21 22 23 24 25 21 C 0.000000 22 C 6.790647 0.000000 23 C 4.761887 8.799300 0.000000 24 C 7.886254 2.532457 9.735844 0.000000 25 C 2.086434 7.654712 5.205140 8.112644 0.000000 26 C 8.909324 3.020022 11.032713 1.398886 9.209032 27 C 8.119552 3.764358 9.686096 1.398585 8.008224 28 C 9.988977 4.399603 12.127847 2.417355 10.085520 29 C 9.289027 4.943648 10.911603 2.417915 8.997841 30 C 10.165415 5.203435 12.077590 2.792526 9.993116 31 C 11.419082 6.606940 13.342007 4.219440 11.104155 32 H 4.767974 4.222394 4.826350 5.677431 5.908835 33 H 3.239567 3.778683 6.088963 4.650580 3.879575 34 H 2.642878 4.400808 5.188587 5.927310 4.126346 35 H 6.314422 4.843174 5.707565 4.821365 6.492531 36 H 5.973643 5.788561 4.300932 6.341785 6.424291 37 H 6.864325 4.693490 5.911395 5.330648 7.509964 38 H 3.744679 5.588626 5.044691 5.591306 3.222823 39 H 4.670511 7.182332 3.363508 7.316367 4.219324 40 H 4.586926 8.499822 2.156208 9.956150 5.816196 41 H 5.637996 9.353355 2.136689 9.739543 5.280783 42 H 1.077129 6.817875 4.894067 8.228468 3.142867 43 H 7.506557 1.076265 9.766452 2.938547 8.438345 44 H 3.127194 8.502549 5.730920 8.723071 1.077017 45 H 9.006423 2.722210 11.278191 2.156294 9.524975 46 H 7.535242 4.024983 8.783356 2.139035 7.320954 47 H 10.824930 5.058452 13.115071 3.397051 10.979444 48 H 9.656217 5.881781 11.060881 3.397835 9.150809 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799489 6.116272 8.060033 7.490507 8.366442 33 H 5.699359 4.992674 6.805593 6.223920 7.036255 34 H 6.921599 6.437925 8.156847 7.749676 8.526881 35 H 6.170778 4.572774 7.095818 5.753443 6.921188 36 H 7.649772 6.266612 8.689784 7.495037 8.626090 37 H 6.513907 5.464386 7.587798 6.704157 7.674515 38 H 6.889928 5.285880 7.752686 6.363077 7.526810 39 H 8.694267 6.918744 9.574093 7.988470 9.264263 40 H 11.120964 10.205839 12.350386 11.529904 12.542385 41 H 11.113013 9.383729 12.036150 10.452855 11.739893 42 H 9.186307 8.616878 10.345271 9.841749 10.648065 43 H 2.911310 4.307341 4.244292 5.305647 5.283325 44 H 9.822325 8.478586 10.597183 9.359886 10.388421 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353762 3.321063 0.000000 34 H 9.896273 2.563569 1.772995 0.000000 35 H 8.156652 3.051466 4.239082 4.683859 0.000000 36 H 9.894952 2.504063 4.717408 4.515155 1.770931 37 H 8.972072 2.479233 4.892860 4.822442 1.768374 38 H 8.698461 4.021747 2.540860 3.480894 3.450641 39 H 10.410050 4.273446 4.487586 4.651955 3.447230 40 H 13.895249 4.515568 6.118432 4.701899 6.463241 41 H 12.877260 5.761164 6.552454 6.205407 5.490120 42 H 11.947968 4.685821 3.632261 2.541240 6.706200 43 H 6.616602 5.156179 4.594626 5.161005 5.901271 44 H 11.411757 6.843178 4.766498 5.174297 7.101730 45 H 4.570690 6.835717 5.863990 6.895746 6.655740 46 H 4.585743 5.542425 4.546368 5.974996 3.686296 47 H 2.666960 8.938334 7.671327 8.973362 8.122355 48 H 2.667270 8.012598 6.738304 8.308517 5.951030 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790585 0.000000 39 H 3.052687 4.603196 2.386704 0.000000 40 H 4.987677 6.187947 5.968680 4.938586 0.000000 41 H 4.433095 6.198559 4.711744 2.494348 4.285583 42 H 6.208415 6.989262 4.556679 5.338020 4.228540 43 H 6.830612 5.666804 6.563652 8.233916 9.337640 44 H 7.101291 8.264540 3.740181 4.576385 6.584170 45 H 7.984588 6.762833 7.384516 9.194512 11.159285 46 H 5.409933 4.812852 4.422443 5.913427 9.450783 47 H 9.684500 8.516919 8.763546 10.624108 13.250557 48 H 7.715711 7.083240 6.482873 7.969832 11.868031 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392205 7.464413 0.000000 44 H 5.476665 4.155444 9.289785 0.000000 45 H 11.552525 9.163714 2.249099 10.215624 0.000000 46 H 8.370943 8.092397 4.774346 7.763871 4.281442 47 H 13.082164 11.136293 4.693245 11.498816 2.449258 48 H 10.394236 10.294689 6.323539 9.403895 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898391 0.0621371 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260625743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862416834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 3313 2791. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1291 809. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000003420 -0.000002100 2 9 0.000000266 -0.000003534 -0.000000879 3 9 0.000000267 -0.000000190 -0.000000616 4 8 -0.000000427 0.000001582 0.000000631 5 7 -0.000000450 -0.000001931 0.000002745 6 7 0.000000204 0.000000119 -0.000001209 7 7 -0.000000823 -0.000000150 0.000003859 8 7 -0.000001098 -0.000002342 0.000005208 9 7 -0.000000349 0.000005213 0.000000506 10 6 0.000000209 -0.000000404 0.000000003 11 6 0.000000528 -0.000000522 -0.000001616 12 6 -0.000000211 -0.000001876 0.000001381 13 6 0.000000120 -0.000000148 -0.000000391 14 6 0.000000769 0.000000977 -0.000003287 15 6 0.000000707 -0.000001006 -0.000001899 16 6 0.000000127 -0.000001933 -0.000000342 17 6 -0.000000146 0.000001355 0.000000046 18 6 0.000000185 -0.000000619 -0.000001686 19 6 0.000000378 -0.000001906 -0.000000707 20 6 -0.000000074 0.000001395 -0.000000003 21 6 -0.000000902 -0.000003033 0.000003935 22 6 0.000000627 -0.000002474 -0.000001541 23 6 0.000000072 -0.000000170 -0.000000900 24 6 0.000000400 0.000000619 -0.000000836 25 6 -0.000001241 -0.000000783 0.000005272 26 6 0.000000123 -0.000000039 -0.000001011 27 6 -0.000000021 0.000002513 -0.000000590 28 6 0.000000021 0.000001077 -0.000000382 29 6 -0.000000251 0.000003645 -0.000000097 30 6 -0.000000076 0.000003044 -0.000000334 31 6 -0.000000398 0.000004200 0.000000433 32 1 0.000000769 -0.000001984 -0.000002522 33 1 -0.000000389 -0.000001618 0.000001737 34 1 0.000000000 -0.000003396 0.000000653 35 1 0.000000498 0.000002229 -0.000002650 36 1 0.000000725 0.000001343 -0.000003298 37 1 0.000001021 0.000000774 -0.000004565 38 1 -0.000000510 0.000001407 0.000001933 39 1 -0.000000220 0.000002613 0.000000439 40 1 0.000000405 -0.000003199 -0.000001128 41 1 -0.000000166 0.000002697 0.000000162 42 1 -0.000000517 -0.000004422 0.000003099 43 1 0.000000645 -0.000003387 -0.000001595 44 1 -0.000001491 0.000000377 0.000006287 45 1 0.000000392 -0.000001454 -0.000001332 46 1 0.000000017 0.000003009 -0.000000426 47 1 0.000000148 0.000000619 -0.000000599 48 1 -0.000000306 0.000005133 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000001893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000082 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= -1.73D-11 DEPred=-2.01D-11 R= 8.60D-01 Trust test= 8.60D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.69915424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45479 0.54521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 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R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 -0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 -0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 -0.00000 0.00000 -0.00000 1.92312 A19 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 -0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 -0.00000 0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 -0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 -0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 -0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 -0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 -0.00000 0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 -0.00000 0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 -0.00000 -0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 -0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 0.00000 2.09344 A54 1.92634 -0.00000 -0.00000 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2.07303 0.00000 0.00000 -0.00000 0.00000 2.07303 A74 2.10158 0.00000 -0.00000 0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 -0.00000 0.00000 0.00000 2.10029 A77 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 0.00000 2.09045 A79 2.10088 0.00000 -0.00000 0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 0.00000 -0.00000 0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 -0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 -0.00000 0.00000 3.13708 D5 -2.88474 0.00000 -0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 -0.00000 -0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 -0.00000 -0.00000 0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 -0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06230 0.00000 0.00000 0.00000 0.00001 1.06231 D12 3.13015 0.00000 0.00000 0.00000 0.00001 3.13015 D13 1.96865 -0.00000 0.00000 0.00000 0.00000 1.96865 D14 -2.23948 0.00000 0.00000 0.00000 0.00001 -2.23947 D15 -0.17164 0.00000 0.00000 0.00000 0.00001 -0.17163 D16 -0.02124 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 0.00000 0.00000 -0.00000 0.00000 -3.01556 D19 0.13193 0.00000 0.00000 -0.00000 -0.00000 0.13193 D20 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D21 3.13063 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D23 -3.13845 0.00000 -0.00000 -0.00000 -0.00000 -3.13845 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 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0.00000 0.00000 0.00000 1.07176 D62 -1.02292 0.00000 0.00000 0.00000 0.00000 -1.02292 D63 1.84717 -0.00000 -0.00001 0.00000 -0.00001 1.84716 D64 -1.28745 -0.00000 -0.00001 0.00000 -0.00001 -1.28746 D65 -2.27401 -0.00000 -0.00001 0.00000 -0.00001 -2.27401 D66 0.87456 -0.00000 -0.00001 0.00000 -0.00001 0.87455 D67 -0.18417 -0.00000 -0.00001 0.00000 -0.00001 -0.18417 D68 2.96440 -0.00000 -0.00001 0.00000 -0.00001 2.96439 D69 0.00592 -0.00000 -0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 0.00000 0.00000 -0.00000 0.00000 -3.13603 D72 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D73 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14104 D74 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D75 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D76 -3.13407 -0.00000 -0.00000 -0.00000 -0.00000 -3.13407 D77 3.13600 -0.00000 -0.00000 0.00000 -0.00000 3.13600 D78 -0.00262 -0.00000 -0.00000 0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 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0.00000 -0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 -0.00000 -0.00000 -0.00000 0.00889 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 -0.00000 -0.00000 -0.00000 -3.13251 D105 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D111 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D113 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D115 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13991 0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.194052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570517 2.601828 2 9 0 -3.556455 -0.945740 1.733664 3 9 0 -6.924677 -0.955655 -1.506379 4 8 0 -0.782365 0.315531 -1.214389 5 7 0 -2.183179 1.986171 0.810083 6 7 0 1.563173 -1.044159 0.236820 7 7 0 -1.974611 2.727564 -0.298806 8 7 0 -3.796960 3.457344 0.804318 9 7 0 8.658689 0.774905 -1.744828 10 6 0 -1.502784 -0.184668 -0.115631 11 6 0 -0.864158 -1.546707 0.272607 12 6 0 -1.375812 0.813213 1.054985 13 6 0 -2.968340 -0.395542 -0.486548 14 6 0 -0.773676 -2.474262 -0.935783 15 6 0 0.491471 -1.365349 0.888598 16 6 0 -3.929329 -0.768449 0.445792 17 6 0 -3.407584 -0.220051 -1.795905 18 6 0 2.655854 -0.935378 1.065371 19 6 0 -5.260858 -0.963146 0.138700 20 6 0 -4.734911 -0.405272 -2.157409 21 6 0 -3.278552 2.424605 1.443613 22 6 0 2.396177 -1.184072 2.385805 23 6 0 -5.638404 -0.773936 -1.178599 24 6 0 3.952381 -0.572936 0.483680 25 6 0 -2.967396 3.596911 -0.254057 26 6 0 5.120591 -0.540808 1.252534 27 6 0 4.028771 -0.250225 -0.875018 28 6 0 6.331273 -0.193811 0.685540 29 6 0 5.234893 0.097449 -1.453343 30 6 0 6.394910 0.127979 -0.674326 31 6 0 7.643797 0.485068 -1.264964 32 1 0 -1.519389 -1.987156 1.024921 33 1 0 -0.332462 1.112526 1.137371 34 1 0 -1.699282 0.378659 1.995715 35 1 0 -0.097711 -2.051147 -1.674373 36 1 0 -1.754215 -2.608789 -1.389362 37 1 0 -0.395097 -3.448631 -0.632381 38 1 0 -1.020616 1.253147 -1.304483 39 1 0 -2.679142 0.062799 -2.540889 40 1 0 -5.972220 -1.247806 0.898236 41 1 0 -5.068745 -0.268261 -3.174902 42 1 0 -3.646964 1.972261 2.349077 43 1 0 3.070683 -1.162181 3.224202 44 1 0 -3.088496 4.355628 -1.008809 45 1 0 5.089033 -0.794177 2.302657 46 1 0 3.126085 -0.275584 -1.466778 47 1 0 7.228954 -0.172733 1.286090 48 1 0 5.285585 0.346201 -2.503465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522109 4.239976 6.279265 0.000000 5 N 4.942350 3.366748 6.041700 2.975199 0.000000 6 N 2.557715 5.334868 8.665459 3.075112 4.852493 7 N 5.854589 4.486237 6.287089 2.842120 1.350110 8 N 7.009118 4.506514 5.881878 4.799370 2.183729 9 N 9.329629 12.816796 15.680975 9.467095 11.204501 10 C 3.788365 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343817 2.384487 3.809189 12 C 3.545009 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411195 2.823170 14 C 3.953957 4.148034 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804038 2.978350 4.288661 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248160 9.919721 4.310850 5.658345 19 C 6.518453 2.334353 2.339794 4.850027 4.315244 20 C 7.350032 4.101380 2.349859 4.126920 4.586540 21 C 5.786252 3.394198 5.781249 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031236 5.788251 23 C 7.460363 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621290 11.064231 5.107899 6.655875 25 C 6.973549 4.993366 6.160701 4.057591 2.083716 26 C 4.694502 8.699804 12.364149 6.454759 7.741218 27 C 4.962211 8.051374 10.994283 4.856159 6.813910 28 C 6.065378 9.971515 13.457530 7.380583 8.789979 29 C 6.276753 9.409200 12.205202 6.025948 7.982366 30 C 6.749415 10.294705 13.389472 7.200008 8.901683 31 C 8.172471 11.682663 14.641529 8.428019 10.155225 32 H 2.789561 2.395100 6.057112 3.295463 4.034117 33 H 3.240588 3.871195 7.397572 2.523566 2.072565 34 H 3.183499 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916341 2.506292 5.178961 36 H 4.821517 3.970780 5.429569 3.086544 5.112263 37 H 3.909502 4.675127 7.043735 3.828528 5.900425 38 H 5.132742 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895427 40 H 6.936103 2.573928 2.602825 5.817371 4.982289 41 H 8.297627 5.180735 2.588621 4.749471 5.411936 42 H 5.647372 2.983564 5.846421 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060585 6.583552 44 H 7.927255 5.987039 6.570661 4.656488 3.121264 45 H 4.424298 8.665518 12.604129 6.933570 7.927370 46 H 4.889409 7.439642 10.073821 3.960947 6.203863 47 H 6.763424 10.822334 14.447703 8.406666 9.668283 48 H 7.096960 9.889592 12.319882 6.203440 8.333759 6 7 8 9 10 6 N 0.000000 7 N 5.198914 0.000000 8 N 7.022579 2.251759 0.000000 9 N 7.588298 10.907379 12.993723 0.000000 10 C 3.203598 2.955887 4.401568 10.335888 0.000000 11 C 2.479067 4.452977 5.824480 10.007225 1.553615 12 C 3.571674 2.419928 3.593915 10.417851 1.543447 13 C 4.634498 3.282764 4.147008 11.753340 1.526402 14 C 2.980111 5.376521 6.881289 10.009053 2.538993 15 C 1.294806 4.923762 6.454155 8.844154 2.525774 16 C 5.503387 4.073998 4.243039 12.870080 2.558148 17 C 5.433190 3.603214 4.520620 12.107332 2.540244 18 C 1.375602 6.059647 7.810439 6.845168 4.387778 19 C 6.825217 4.961065 4.703910 14.153526 3.846275 20 C 6.768041 4.570375 4.956953 13.451824 3.829383 21 C 6.077086 2.197288 1.320604 12.465368 3.520355 22 C 2.309027 6.450722 7.899290 7.753630 4.738975 23 C 7.344327 5.143726 5.022609 14.391886 4.310510 24 C 2.447714 6.828969 8.740610 5.378871 5.501704 25 C 6.504348 1.320374 1.351967 12.056200 4.057658 26 C 3.733666 7.964346 9.783090 4.820106 6.772578 27 C 2.818810 6.726057 8.820902 4.821162 5.583822 28 C 4.864074 8.859518 10.766900 3.501709 7.874922 29 C 4.200172 7.760631 9.897489 3.502327 6.874980 30 C 5.054678 8.771985 10.823367 2.586346 7.923601 31 C 6.447315 9.923508 12.000303 1.159432 9.242805 32 H 3.318514 4.918136 5.905808 10.903841 2.133096 33 H 3.009271 2.714333 4.196646 9.447850 2.149971 34 H 3.970105 3.295145 3.911263 11.019811 2.194021 35 H 2.724926 5.315169 7.083207 9.201417 2.808496 36 H 4.012181 5.451106 6.766314 10.954648 2.749904 37 H 3.220531 6.383692 7.831300 10.052206 3.485320 38 H 3.785392 2.023709 4.124756 9.701111 1.926958 39 H 5.190209 3.553065 4.895187 11.388030 2.706831 40 H 7.567106 5.763450 5.184497 15.004688 4.704684 41 H 7.498280 5.178857 5.597478 13.841089 4.699171 42 H 6.380121 3.221573 2.148080 13.023933 3.914670 43 H 3.348277 7.279882 8.623245 7.724595 5.746878 44 H 7.235144 2.096529 2.143890 12.302831 4.891475 45 H 4.094126 8.310556 9.964002 5.620195 7.047813 46 H 2.436318 6.033254 8.186647 5.638311 4.822892 47 H 5.827643 9.779019 11.618104 3.482617 8.843540 48 H 4.826863 7.952474 10.154470 3.483841 7.215644 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659601 4.394542 5.859302 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814930 20 C 4.710688 4.804969 2.431594 4.632977 6.124947 21 C 4.792897 2.523497 3.431469 5.994566 5.374465 22 C 3.902166 4.470808 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535109 6.990650 5.288245 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147302 6.638949 8.275041 6.577945 4.716044 27 C 5.190247 5.836551 7.009393 5.292781 4.106864 28 C 7.333149 7.781371 9.375354 7.636062 5.959615 29 C 6.548326 7.106718 8.274706 6.556254 5.488580 30 C 7.509682 7.990254 9.379753 7.630769 6.286759 31 C 8.881302 9.318968 10.677024 8.928597 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735309 39 H 3.714894 3.897704 2.124624 3.555818 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718328 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756034 6.230382 5.513555 43 H 4.933837 5.327194 7.129319 5.814303 3.485492 44 H 6.436400 4.443111 4.781298 7.211873 7.010413 45 H 6.334658 6.777508 8.535797 6.905183 4.843901 46 H 4.534673 5.273693 6.173917 4.508245 3.698185 47 H 8.271241 8.664150 10.352617 8.618344 6.853759 48 H 7.007783 7.566694 8.529092 6.864931 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183938 6.830060 4.136325 4.805887 22 C 6.629361 7.218011 1.368512 7.983012 8.491157 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884226 7.712984 1.466531 9.227949 9.081438 25 C 4.524541 4.140079 7.341898 5.119408 4.771198 26 C 9.088658 9.062320 2.503127 10.449568 10.429622 27 C 8.083592 7.493218 2.473752 9.371931 8.858369 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398907 8.655088 3.749946 10.668657 10.007269 30 C 10.423442 9.872585 4.258851 11.734926 11.240854 31 C 11.765850 11.086573 5.685746 13.061305 12.442731 32 H 2.761965 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623414 5.440114 5.704458 34 H 2.948088 4.201563 4.643215 4.234827 5.203655 35 H 4.563081 3.784566 4.041443 5.579342 4.944275 36 H 3.389066 2.933424 5.317398 4.164092 3.785490 37 H 4.564715 4.566464 4.301989 5.517955 5.515590 38 H 3.951066 2.847705 4.891040 4.997438 4.156180 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695148 7.058880 4.013357 5.210059 43 H 7.541535 8.249668 2.209993 8.886760 9.511148 44 H 5.392497 4.653834 8.080502 5.858778 5.166830 45 H 9.207577 9.450944 2.733346 10.575042 10.795987 46 H 7.326644 6.542189 2.658613 8.566861 7.892341 47 H 11.205724 11.074153 4.641507 12.567285 12.451740 48 H 9.739363 8.740278 4.614599 10.950930 10.054591 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761886 8.799300 0.000000 24 C 7.886262 2.532457 9.735848 0.000000 25 C 2.086434 7.654710 5.205128 8.112656 0.000000 26 C 8.909310 3.020020 11.032712 1.398886 9.209021 27 C 8.119590 3.764359 9.686109 1.398585 8.008271 28 C 9.988969 4.399601 12.127849 2.417355 10.085517 29 C 9.289066 4.943648 10.911616 2.417915 8.997891 30 C 10.165433 5.203435 12.077598 2.792526 9.993141 31 C 11.419102 6.606940 13.342016 4.219440 11.104184 32 H 4.767975 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778680 6.088963 4.650589 3.879577 34 H 2.642877 4.400805 5.188586 5.927317 4.126346 35 H 6.314423 4.843175 5.707568 4.821364 6.492530 36 H 5.973643 5.788562 4.300934 6.341784 6.424285 37 H 6.864325 4.693494 5.911397 5.330646 7.509961 38 H 3.744679 5.588625 5.044688 5.591315 3.222821 39 H 4.670511 7.182330 3.363508 7.316371 4.219317 40 H 4.586925 8.499823 2.156208 9.956155 5.816187 41 H 5.637996 9.353354 2.136689 9.739547 5.280772 42 H 1.077129 6.817869 4.894071 8.228474 3.142867 43 H 7.506551 1.076265 9.766452 2.938547 8.438343 44 H 3.127194 8.502547 5.730905 8.723085 1.077017 45 H 9.006387 2.722206 11.278186 2.156294 9.524940 46 H 7.535302 4.024986 8.783374 2.139035 7.321025 47 H 10.824909 5.058450 13.115069 3.397051 10.979427 48 H 9.656274 5.881783 11.060900 3.397835 9.150881 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699348 4.992710 6.805588 6.223955 7.036271 34 H 6.921590 6.437950 8.156843 7.749701 8.526893 35 H 6.170785 4.572761 7.095824 5.753433 6.921186 36 H 7.649779 6.266602 8.689789 7.495028 8.626088 37 H 6.513920 5.464365 7.587807 6.704137 7.674510 38 H 6.889923 5.285913 7.752686 6.363111 7.526826 39 H 8.694265 6.918758 9.574094 7.988486 9.264272 40 H 11.120964 10.205852 12.350388 11.529918 12.542393 41 H 11.113012 9.383741 12.036152 10.452868 11.739901 42 H 9.186292 8.616911 10.345262 9.841784 10.648078 43 H 2.911306 4.307342 4.244289 5.305648 5.283324 44 H 9.822315 8.478636 10.597181 9.359941 10.388449 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353779 3.321064 0.000000 34 H 9.896286 2.563568 1.772995 0.000000 35 H 8.156650 3.051466 4.239084 4.683858 0.000000 36 H 9.894950 2.504063 4.717408 4.515153 1.770931 37 H 8.972066 2.479231 4.892862 4.822441 1.768374 38 H 8.698480 4.021748 2.540861 3.480893 3.450642 39 H 10.410061 4.273446 4.487586 4.651953 3.447231 40 H 13.895258 4.515572 6.118432 4.701898 6.463244 41 H 12.877270 5.761166 6.552453 6.205405 5.490123 42 H 11.947984 4.685824 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594622 5.161001 5.901272 44 H 11.411790 6.843175 4.766499 5.174297 7.101727 45 H 4.570690 6.835719 5.863960 6.895723 6.655754 46 H 4.585743 5.542424 4.546426 5.975036 3.686270 47 H 2.666960 8.938336 7.671312 8.973350 8.122365 48 H 2.667270 8.012598 6.738352 8.308552 5.951013 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052685 4.603195 2.386700 0.000000 40 H 4.987680 6.187949 5.968678 4.938585 0.000000 41 H 4.433096 6.198560 4.711741 2.494348 4.285583 42 H 6.208417 6.989263 4.556680 5.338023 4.228544 43 H 6.830613 5.666808 6.563651 8.233913 9.337641 44 H 7.101283 8.264535 3.740179 4.576376 6.584159 45 H 7.984602 6.762859 7.384498 9.194504 11.159279 46 H 5.409913 4.812814 4.422498 5.913449 9.450802 47 H 9.684510 8.516936 8.763538 10.624105 13.250555 48 H 7.715696 7.083210 6.482921 7.969855 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128274 0.000000 43 H 10.392204 7.464405 0.000000 44 H 5.476649 4.155445 9.289783 0.000000 45 H 11.552519 9.163678 2.249091 10.215590 0.000000 46 H 8.370961 8.092451 4.774349 7.763947 4.281442 47 H 13.082162 11.136271 4.693240 11.498799 2.449258 48 H 10.394255 10.294740 6.323541 9.403974 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257891388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859682441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2494 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000673 -0.000003326 -0.000002062 2 9 0.000000391 -0.000003535 -0.000000920 3 9 0.000000156 -0.000000197 -0.000000691 4 8 -0.000000216 0.000001407 0.000000625 5 7 -0.000000571 -0.000001865 0.000003005 6 7 0.000000375 0.000000192 -0.000001411 7 7 -0.000000963 -0.000000260 0.000004066 8 7 -0.000001077 -0.000002295 0.000005053 9 7 -0.000000392 0.000005219 0.000000581 10 6 0.000000003 -0.000000339 -0.000000022 11 6 0.000000477 -0.000000650 -0.000001917 12 6 -0.000000245 -0.000001857 0.000001340 13 6 0.000000042 -0.000000310 -0.000000191 14 6 0.000000703 0.000001016 -0.000003200 15 6 0.000000434 -0.000001077 -0.000001754 16 6 0.000000243 -0.000001896 -0.000000648 17 6 -0.000000061 0.000001348 0.000000101 18 6 0.000000356 -0.000000604 -0.000001286 19 6 0.000000310 -0.000001902 -0.000000813 20 6 -0.000000058 0.000001412 -0.000000097 21 6 -0.000000683 -0.000003064 0.000003669 22 6 0.000000530 -0.000002486 -0.000001699 23 6 0.000000147 -0.000000231 -0.000000489 24 6 0.000000140 0.000000612 -0.000000935 25 6 -0.000001292 -0.000000585 0.000005312 26 6 0.000000258 -0.000000050 -0.000000976 27 6 0.000000004 0.000002516 -0.000000492 28 6 0.000000115 0.000001132 -0.000000626 29 6 -0.000000139 0.000003699 -0.000000082 30 6 -0.000000120 0.000003000 -0.000000115 31 6 -0.000000348 0.000004191 0.000000296 32 1 0.000000692 -0.000001904 -0.000002483 33 1 -0.000000310 -0.000001671 0.000001690 34 1 -0.000000013 -0.000003301 0.000000777 35 1 0.000000525 0.000002263 -0.000002674 36 1 0.000000720 0.000001330 -0.000003313 37 1 0.000001047 0.000000733 -0.000004560 38 1 -0.000000531 0.000001448 0.000001927 39 1 -0.000000234 0.000002606 0.000000408 40 1 0.000000438 -0.000003178 -0.000001157 41 1 -0.000000172 0.000002697 0.000000116 42 1 -0.000000518 -0.000004424 0.000003120 43 1 0.000000566 -0.000003422 -0.000001678 44 1 -0.000001514 0.000000356 0.000006337 45 1 0.000000387 -0.000001508 -0.000001294 46 1 -0.000000047 0.000003027 -0.000000463 47 1 0.000000094 0.000000584 -0.000000618 48 1 -0.000000324 0.000005150 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006337 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000013 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -2.73D-11 DEPred=-2.19D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.39248337D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 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2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 0.00000 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-0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000007 0.000004 NO Predicted change in Energy=-4.934848D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570520 2.601829 2 9 0 -3.556455 -0.945737 1.733665 3 9 0 -6.924677 -0.955655 -1.506377 4 8 0 -0.782364 0.315528 -1.214390 5 7 0 -2.183177 1.986172 0.810079 6 7 0 1.563173 -1.044159 0.236822 7 7 0 -1.974607 2.727563 -0.298810 8 7 0 -3.796956 3.457346 0.804312 9 7 0 8.658685 0.774913 -1.744827 10 6 0 -1.502783 -0.184669 -0.115631 11 6 0 -0.864159 -1.546708 0.272609 12 6 0 -1.375810 0.813213 1.054983 13 6 0 -2.968339 -0.395543 -0.486548 14 6 0 -0.773677 -2.474265 -0.935780 15 6 0 0.491471 -1.365351 0.888599 16 6 0 -3.929329 -0.768447 0.445793 17 6 0 -3.407584 -0.220054 -1.795905 18 6 0 2.655853 -0.935379 1.065372 19 6 0 -5.260858 -0.963144 0.138702 20 6 0 -4.734911 -0.405275 -2.157409 21 6 0 -3.278549 2.424607 1.443609 22 6 0 2.396177 -1.184074 2.385806 23 6 0 -5.638404 -0.773936 -1.178598 24 6 0 3.952380 -0.572936 0.483681 25 6 0 -2.967391 3.596911 -0.254063 26 6 0 5.120593 -0.540820 1.252532 27 6 0 4.028767 -0.250213 -0.875014 28 6 0 6.331273 -0.193820 0.685538 29 6 0 5.234888 0.097464 -1.453340 30 6 0 6.394907 0.127983 -0.674325 31 6 0 7.643793 0.485074 -1.264964 32 1 0 -1.519390 -1.987156 1.024923 33 1 0 -0.332461 1.112525 1.137368 34 1 0 -1.699281 0.378661 1.995713 35 1 0 -0.097712 -2.051152 -1.674370 36 1 0 -1.754216 -2.608792 -1.389359 37 1 0 -0.395099 -3.448634 -0.632376 38 1 0 -1.020614 1.253143 -1.304485 39 1 0 -2.679142 0.062794 -2.540889 40 1 0 -5.972220 -1.247802 0.898238 41 1 0 -5.068745 -0.268265 -3.174901 42 1 0 -3.646963 1.972265 2.349073 43 1 0 3.070683 -1.162183 3.224202 44 1 0 -3.088490 4.355627 -1.008815 45 1 0 5.089037 -0.794199 2.302653 46 1 0 3.126079 -0.275563 -1.466772 47 1 0 7.228957 -0.172750 1.286085 48 1 0 5.285578 0.346226 -2.503459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942352 3.366748 6.041700 2.975198 0.000000 6 N 2.557715 5.334868 8.665458 3.075111 4.852491 7 N 5.854592 4.486238 6.287091 2.842120 1.350110 8 N 7.009121 4.506515 5.881879 4.799369 2.183729 9 N 9.329629 12.816794 15.680973 9.467091 11.204493 10 C 3.788366 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953956 4.148034 6.361333 2.803683 4.993016 15 C 1.743805 4.156431 7.804038 2.978351 4.288661 16 C 5.208523 1.352435 3.580241 3.719489 3.281719 17 C 6.196509 3.606473 3.604842 2.741675 3.627363 18 C 2.533882 6.248159 9.919721 4.310850 5.658343 19 C 6.518454 2.334353 2.339794 4.850027 4.315245 20 C 7.350032 4.101380 2.349859 4.126920 4.586541 21 C 5.786255 3.394198 5.781249 4.212376 1.339189 22 C 1.710787 5.992989 10.103444 5.031237 5.788252 23 C 7.460363 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621289 11.064230 5.107898 6.655872 25 C 6.973552 4.993366 6.160703 4.057591 2.083716 26 C 4.694503 8.699805 12.364149 6.454761 7.741221 27 C 4.962210 8.051370 10.994281 4.856153 6.813898 28 C 6.065378 9.971515 13.457530 7.380583 8.789979 29 C 6.276752 9.409196 12.205199 6.025942 7.982353 30 C 6.749415 10.294702 13.389470 7.200005 8.901677 31 C 8.172471 11.682660 14.641527 8.428015 10.155217 32 H 2.789561 2.395100 6.057112 3.295463 4.034117 33 H 3.240591 3.871195 7.397572 2.523566 2.072565 34 H 3.183502 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979915 6.916342 2.506292 5.178961 36 H 4.821516 3.970781 5.429570 3.086544 5.112263 37 H 3.909500 4.675128 7.043735 3.828528 5.900425 38 H 5.132744 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895427 40 H 6.936103 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749471 5.411937 42 H 5.647375 2.983563 5.846420 4.863021 2.123997 43 H 2.443171 6.796139 11.060211 6.060586 6.583553 44 H 7.927257 5.987040 6.570663 4.656488 3.121264 45 H 4.424298 8.665520 12.604130 6.933573 7.927379 46 H 4.889408 7.439636 10.073817 3.960936 6.203845 47 H 6.763424 10.822335 14.447703 8.406667 9.668287 48 H 7.096959 9.889587 12.319878 6.203431 8.333742 6 7 8 9 10 6 N 0.000000 7 N 5.198911 0.000000 8 N 7.022576 2.251759 0.000000 9 N 7.588298 10.907370 12.993713 0.000000 10 C 3.203597 2.955887 4.401568 10.335885 0.000000 11 C 2.479067 4.452978 5.824480 10.007224 1.553615 12 C 3.571672 2.419928 3.593915 10.417845 1.543447 13 C 4.634497 3.282765 4.147008 11.753337 1.526402 14 C 2.980111 5.376521 6.881289 10.009055 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503386 4.073999 4.243040 12.870077 2.558148 17 C 5.433189 3.603216 4.520621 12.107329 2.540244 18 C 1.375602 6.059646 7.810438 6.845167 4.387778 19 C 6.825217 4.961067 4.703911 14.153523 3.846275 20 C 6.768041 4.570377 4.956954 13.451821 3.829383 21 C 6.077084 2.197287 1.320604 12.465360 3.520355 22 C 2.309027 6.450723 7.899292 7.753629 4.738976 23 C 7.344327 5.143728 5.022610 14.391884 4.310510 24 C 2.447714 6.828965 8.740606 5.378871 5.501703 25 C 6.504345 1.320374 1.351967 12.056189 4.057658 26 C 3.733665 7.964348 9.783093 4.820105 6.772579 27 C 2.818810 6.726043 8.820889 4.821162 5.583817 28 C 4.864073 8.859519 10.766901 3.501709 7.874922 29 C 4.200172 7.760617 9.897475 3.502327 6.874975 30 C 5.054678 8.771978 10.823359 2.586346 7.923598 31 C 6.447314 9.923499 12.000294 1.159432 9.242802 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009268 2.714333 4.196647 9.447843 2.149971 34 H 3.970104 3.295145 3.911263 11.019807 2.194021 35 H 2.724927 5.315169 7.083207 9.201418 2.808496 36 H 4.012182 5.451106 6.766315 10.954649 2.749904 37 H 3.220533 6.383692 7.831300 10.052209 3.485320 38 H 3.785390 2.023709 4.124756 9.701105 1.926958 39 H 5.190208 3.553067 4.895188 11.388027 2.706831 40 H 7.567106 5.763451 5.184497 15.004685 4.704684 41 H 7.498280 5.178859 5.597478 13.841087 4.699171 42 H 6.380120 3.221573 2.148081 13.023926 3.914669 43 H 3.348277 7.279883 8.623247 7.724595 5.746879 44 H 7.235141 2.096529 2.143890 12.302819 4.891476 45 H 4.094125 8.310565 9.964012 5.620195 7.047817 46 H 2.436319 6.033233 8.186626 5.638310 4.822884 47 H 5.827642 9.779023 11.618109 3.482617 8.843542 48 H 4.826863 7.952454 10.154449 3.483841 7.215637 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844047 4.482839 17 C 3.536633 3.650111 1.392175 3.571939 4.870410 18 C 3.659601 4.394541 5.859302 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814929 20 C 4.710688 4.804970 2.431594 4.632977 6.124947 21 C 4.792897 2.523497 3.431469 5.994566 5.374464 22 C 3.902166 4.470809 6.135979 4.769224 2.429485 23 C 5.049415 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535107 6.990649 5.288245 3.573482 25 C 5.581916 3.463482 3.999218 6.491248 6.155765 26 C 6.147301 6.638952 8.275042 6.577943 4.716044 27 C 5.190247 5.836542 7.009388 5.292785 4.106864 28 C 7.333148 7.781371 9.375355 7.636061 5.959615 29 C 6.548326 7.106708 8.274701 6.556258 5.488580 30 C 7.509682 7.990250 9.379751 7.630770 6.286759 31 C 8.881302 9.318963 10.677021 8.928598 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735309 39 H 3.714894 3.897704 2.124624 3.555818 4.884033 40 H 5.154905 5.039776 3.415740 5.647361 6.464767 41 H 5.585543 5.718329 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756034 6.230381 5.513555 43 H 4.933837 5.327195 7.129319 5.814303 3.485492 44 H 6.436401 4.443111 4.781299 7.211873 7.010413 45 H 6.334658 6.777514 8.535800 6.905178 4.843901 46 H 4.534673 5.273679 6.173911 4.508253 3.698185 47 H 8.271240 8.664153 10.352618 8.618341 6.853758 48 H 7.007783 7.566682 8.529086 6.864937 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408041 4.183937 6.830059 4.136325 4.805887 22 C 6.629361 7.218011 1.368512 7.983012 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712983 1.466531 9.227948 9.081437 25 C 4.524542 4.140081 7.341896 5.119410 4.771199 26 C 9.088659 9.062320 2.503127 10.449569 10.429623 27 C 8.083588 7.493214 2.473752 9.371928 8.858365 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398903 8.655084 3.749946 10.668653 10.007265 30 C 10.423440 9.872583 4.258851 11.734924 11.240852 31 C 11.765847 11.086570 5.685745 13.061303 12.442729 32 H 2.761965 3.826878 4.305871 3.979017 4.792615 33 H 4.117499 4.453790 3.623412 5.440114 5.704458 34 H 2.948088 4.201563 4.643214 4.234827 5.203655 35 H 4.563081 3.784566 4.041443 5.579343 4.944275 36 H 3.389066 2.933424 5.317398 4.164093 3.785490 37 H 4.564716 4.566464 4.301989 5.517955 5.515590 38 H 3.951066 2.847705 4.891040 4.997438 4.156180 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695147 7.058879 4.013356 5.210058 43 H 7.541535 8.249668 2.209993 8.886760 9.511149 44 H 5.392498 4.653835 8.080500 5.858780 5.166832 45 H 9.207579 9.450946 2.733346 10.575044 10.795989 46 H 7.326638 6.542183 2.658613 8.566856 7.892336 47 H 11.205726 11.074154 4.641507 12.567286 12.451741 48 H 9.739358 8.740272 4.614599 10.950925 10.054586 21 22 23 24 25 21 C 0.000000 22 C 6.790644 0.000000 23 C 4.761886 8.799300 0.000000 24 C 7.886259 2.532457 9.735847 0.000000 25 C 2.086434 7.654711 5.205130 8.112652 0.000000 26 C 8.909313 3.020021 11.032713 1.398886 9.209024 27 C 8.119578 3.764359 9.686106 1.398585 8.008256 28 C 9.988970 4.399602 12.127849 2.417355 10.085517 29 C 9.289054 4.943648 10.911613 2.417915 8.997876 30 C 10.165426 5.203435 12.077596 2.792526 9.993133 31 C 11.419095 6.606939 13.342014 4.219440 11.104174 32 H 4.767976 4.222393 4.826353 5.677431 5.908833 33 H 3.239565 3.778681 6.088963 4.650586 3.879577 34 H 2.642878 4.400806 5.188586 5.927315 4.126346 35 H 6.314423 4.843174 5.707569 4.821364 6.492530 36 H 5.973643 5.788562 4.300935 6.341784 6.424285 37 H 6.864325 4.693493 5.911397 5.330647 7.509961 38 H 3.744679 5.588626 5.044688 5.591313 3.222821 39 H 4.670511 7.182331 3.363508 7.316370 4.219318 40 H 4.586925 8.499823 2.156208 9.956154 5.816188 41 H 5.637996 9.353354 2.136689 9.739546 5.280774 42 H 1.077129 6.817871 4.894070 8.228472 3.142867 43 H 7.506552 1.076265 9.766452 2.938547 8.438344 44 H 3.127194 8.502548 5.730908 8.723081 1.077017 45 H 9.006396 2.722207 11.278187 2.156294 9.524950 46 H 7.535284 4.024985 8.783370 2.139035 7.321004 47 H 10.824914 5.058450 13.115070 3.397051 10.979431 48 H 9.656256 5.881783 11.060895 3.397835 9.150859 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366442 33 H 5.699351 4.992699 6.805589 6.223944 7.036266 34 H 6.921593 6.437942 8.156844 7.749693 8.526889 35 H 6.170783 4.572765 7.095823 5.753436 6.921187 36 H 7.649777 6.266605 8.689788 7.495031 8.626089 37 H 6.513917 5.464372 7.587806 6.704144 7.674512 38 H 6.889925 5.285904 7.752686 6.363101 7.526822 39 H 8.694266 6.918754 9.574094 7.988482 9.264269 40 H 11.120964 10.205849 12.350388 11.529915 12.542391 41 H 11.113013 9.383738 12.036152 10.452865 11.739899 42 H 9.186295 8.616900 10.345263 9.841772 10.648073 43 H 2.911307 4.307342 4.244289 5.305647 5.283324 44 H 9.822317 8.478621 10.597181 9.359924 10.388440 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353773 3.321064 0.000000 34 H 9.896281 2.563569 1.772995 0.000000 35 H 8.156651 3.051466 4.239084 4.683858 0.000000 36 H 9.894951 2.504063 4.717408 4.515153 1.770931 37 H 8.972069 2.479231 4.892861 4.822441 1.768374 38 H 8.698474 4.021748 2.540861 3.480893 3.450642 39 H 10.410058 4.273446 4.487586 4.651953 3.447231 40 H 13.895256 4.515572 6.118432 4.701898 6.463245 41 H 12.877267 5.761166 6.552453 6.205405 5.490123 42 H 11.947978 4.685824 3.632259 2.541239 6.706203 43 H 6.616601 5.156179 4.594623 5.161002 5.901272 44 H 11.411779 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835718 5.863968 6.895729 6.655750 46 H 4.585743 5.542425 4.546409 5.975024 3.686278 47 H 2.666960 8.938335 7.671315 8.973353 8.122362 48 H 2.667270 8.012598 6.738337 8.308541 5.951018 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987681 6.187950 5.968678 4.938585 0.000000 41 H 4.433095 6.198560 4.711741 2.494348 4.285583 42 H 6.208417 6.989263 4.556679 5.338023 4.228543 43 H 6.830613 5.666807 6.563652 8.233914 9.337641 44 H 7.101284 8.264536 3.740178 4.576377 6.584160 45 H 7.984598 6.762852 7.384504 9.194506 11.159281 46 H 5.409920 4.812826 4.422482 5.913443 9.450798 47 H 9.684507 8.516932 8.763541 10.624106 13.250556 48 H 7.715701 7.083220 6.482908 7.969849 11.868045 41 42 43 44 45 41 H 0.000000 42 H 6.128273 0.000000 43 H 10.392204 7.464407 0.000000 44 H 5.476652 4.155445 9.289784 0.000000 45 H 11.552521 9.163687 2.249093 10.215600 0.000000 46 H 8.370956 8.092434 4.774348 7.763924 4.281442 47 H 13.082163 11.136276 4.693241 11.498803 2.449258 48 H 10.394250 10.294724 6.323540 9.403949 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258879416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860670473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3102. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3319 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2780 2556. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000632 -0.000003337 -0.000002059 2 9 0.000000395 -0.000003540 -0.000000895 3 9 0.000000190 -0.000000194 -0.000000676 4 8 -0.000000247 0.000001411 0.000000633 5 7 -0.000000607 -0.000001811 0.000002968 6 7 0.000000263 0.000000162 -0.000001372 7 7 -0.000000918 -0.000000227 0.000003978 8 7 -0.000001103 -0.000002351 0.000005147 9 7 -0.000000362 0.000005213 0.000000567 10 6 0.000000055 -0.000000334 -0.000000018 11 6 0.000000510 -0.000000652 -0.000001882 12 6 -0.000000216 -0.000001911 0.000001347 13 6 0.000000080 -0.000000291 -0.000000203 14 6 0.000000715 0.000001027 -0.000003206 15 6 0.000000520 -0.000001045 -0.000001815 16 6 0.000000243 -0.000001900 -0.000000617 17 6 -0.000000111 0.000001350 0.000000053 18 6 0.000000334 -0.000000595 -0.000001398 19 6 0.000000287 -0.000001911 -0.000000810 20 6 -0.000000050 0.000001412 -0.000000073 21 6 -0.000000775 -0.000003035 0.000003741 22 6 0.000000524 -0.000002492 -0.000001627 23 6 0.000000125 -0.000000219 -0.000000569 24 6 0.000000205 0.000000625 -0.000000920 25 6 -0.000001209 -0.000000658 0.000005299 26 6 0.000000249 -0.000000039 -0.000000959 27 6 0.000000004 0.000002505 -0.000000521 28 6 0.000000081 0.000001149 -0.000000640 29 6 -0.000000100 0.000003679 -0.000000063 30 6 -0.000000056 0.000003021 -0.000000182 31 6 -0.000000465 0.000004174 0.000000352 32 1 0.000000692 -0.000001906 -0.000002485 33 1 -0.000000326 -0.000001665 0.000001687 34 1 -0.000000015 -0.000003297 0.000000774 35 1 0.000000514 0.000002254 -0.000002664 36 1 0.000000719 0.000001329 -0.000003315 37 1 0.000001043 0.000000740 -0.000004563 38 1 -0.000000529 0.000001451 0.000001929 39 1 -0.000000232 0.000002609 0.000000417 40 1 0.000000434 -0.000003184 -0.000001148 41 1 -0.000000165 0.000002697 0.000000136 42 1 -0.000000506 -0.000004414 0.000003095 43 1 0.000000589 -0.000003421 -0.000001648 44 1 -0.000001519 0.000000374 0.000006318 45 1 0.000000382 -0.000001485 -0.000001303 46 1 -0.000000045 0.000003007 -0.000000460 47 1 0.000000098 0.000000601 -0.000000600 48 1 -0.000000330 0.000005124 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.65737093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.26332 D48 -3.03833 0.00000 0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 -0.00000 0.00000 -0.00000 -0.00000 0.10362 D50 1.18571 -0.00000 0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 0.00000 -0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 0.00000 -0.00000 -0.00000 -0.93555 D53 2.20641 0.00000 0.00000 -0.00000 -0.00000 2.20641 D54 1.12704 -0.00000 0.00000 0.00000 0.00000 1.12704 D55 -0.97208 -0.00000 0.00000 0.00000 0.00000 -0.97208 D56 -3.06676 -0.00000 0.00000 0.00000 0.00000 -3.06676 D57 -1.04040 0.00000 0.00000 0.00000 0.00000 -1.04040 D58 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D59 1.04899 0.00000 0.00000 0.00000 0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 0.00000 0.00000 -3.11231 D61 1.07176 -0.00000 0.00000 0.00000 0.00000 1.07176 D62 -1.02292 -0.00000 0.00000 0.00000 0.00000 -1.02292 D63 1.84717 -0.00000 0.00000 -0.00001 -0.00001 1.84715 D64 -1.28746 -0.00000 0.00000 -0.00001 -0.00001 -1.28747 D65 -2.27401 -0.00000 0.00000 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.261164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570505 2.601823 2 9 0 -3.556457 -0.945756 1.733658 3 9 0 -6.924675 -0.955656 -1.506389 4 8 0 -0.782367 0.315547 -1.214382 5 7 0 -2.183190 1.986169 0.810099 6 7 0 1.563177 -1.044156 0.236814 7 7 0 -1.974623 2.727569 -0.298785 8 7 0 -3.796978 3.457334 0.804341 9 7 0 8.658703 0.774871 -1.744831 10 6 0 -1.502785 -0.184662 -0.115628 11 6 0 -0.864156 -1.546701 0.272601 12 6 0 -1.375819 0.813211 1.054994 13 6 0 -2.968340 -0.395538 -0.486548 14 6 0 -0.773672 -2.474248 -0.935796 15 6 0 0.491474 -1.365344 0.888592 16 6 0 -3.929330 -0.768456 0.445787 17 6 0 -3.407584 -0.220037 -1.795905 18 6 0 2.655856 -0.935372 1.065366 19 6 0 -5.260857 -0.963154 0.138692 20 6 0 -4.734910 -0.405259 -2.157412 21 6 0 -3.278566 2.424593 1.443630 22 6 0 2.396177 -1.184060 2.385801 23 6 0 -5.638403 -0.773934 -1.178606 24 6 0 3.952386 -0.572936 0.483676 25 6 0 -2.967411 3.596911 -0.254033 26 6 0 5.120586 -0.540760 1.252543 27 6 0 4.028788 -0.250281 -0.875035 28 6 0 6.331270 -0.193771 0.685549 29 6 0 5.234912 0.097385 -1.453360 30 6 0 6.394919 0.127962 -0.674330 31 6 0 7.643809 0.485041 -1.264968 32 1 0 -1.519384 -1.987157 1.024912 33 1 0 -0.332471 1.112528 1.137384 34 1 0 -1.699289 0.378650 1.995720 35 1 0 -0.097708 -2.051127 -1.674383 36 1 0 -1.754210 -2.608775 -1.389375 37 1 0 -0.395090 -3.448618 -0.632400 38 1 0 -1.020620 1.253163 -1.304469 39 1 0 -2.679143 0.062822 -2.540885 40 1 0 -5.972220 -1.247823 0.898225 41 1 0 -5.068744 -0.268240 -3.174903 42 1 0 -3.646978 1.972242 2.349091 43 1 0 3.070682 -1.162169 3.224198 44 1 0 -3.088513 4.355632 -1.008779 45 1 0 5.089018 -0.794081 2.302677 46 1 0 3.126110 -0.275675 -1.466805 47 1 0 7.228943 -0.172655 1.286109 48 1 0 5.285614 0.346093 -2.503492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522101 4.239977 6.279265 0.000000 5 N 4.942338 3.366750 6.041698 2.975198 0.000000 6 N 2.557715 5.334873 8.665461 3.075116 4.852504 7 N 5.854577 4.486239 6.287087 2.842119 1.350110 8 N 7.009106 4.506516 5.881874 4.799369 2.183729 9 N 9.329629 12.816809 15.680984 9.467110 11.204534 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809189 12 C 3.544998 2.882661 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148032 6.361331 2.803684 4.993016 15 C 1.743805 4.156433 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248164 9.919723 4.310850 5.658351 19 C 6.518452 2.334352 2.339793 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586537 21 C 5.786241 3.394200 5.781245 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031231 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621297 11.064234 5.107904 6.655889 25 C 6.973537 4.993367 6.160698 4.057590 2.083716 26 C 4.694501 8.699803 12.364147 6.454753 7.741206 27 C 4.962212 8.051392 10.994294 4.856185 6.813961 28 C 6.065377 9.971517 13.457530 7.380581 8.789976 29 C 6.276754 9.409219 12.205214 6.025974 7.982418 30 C 6.749416 10.294716 13.389478 7.200020 8.901709 31 C 8.172471 11.682675 14.641537 8.428032 10.155255 32 H 2.789562 2.395100 6.057115 3.295463 4.034117 33 H 3.240574 3.871196 7.397572 2.523567 2.072565 34 H 3.183490 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979913 6.916339 2.506293 5.178961 36 H 4.821520 3.970776 5.429567 3.086545 5.112261 37 H 3.909511 4.675125 7.043734 3.828529 5.900425 38 H 5.132732 4.527243 6.306941 0.971598 2.521956 39 H 6.389901 4.478686 4.486872 2.328355 3.895423 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411933 42 H 5.647363 2.983566 5.846418 4.863021 2.123997 43 H 2.443171 6.796140 11.060210 6.060580 6.583546 44 H 7.927242 5.987040 6.570657 4.656487 3.121263 45 H 4.424296 8.665508 12.604123 6.933553 7.927332 46 H 4.889412 7.439669 10.073838 3.960992 6.203942 47 H 6.763422 10.822331 14.447700 8.406657 9.668266 48 H 7.096961 9.889617 12.319899 6.203477 8.333833 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588299 10.907415 12.993763 0.000000 10 C 3.203603 2.955886 4.401567 10.335902 0.000000 11 C 2.479067 4.452977 5.824479 10.007226 1.553616 12 C 3.571684 2.419927 3.593915 10.417875 1.543447 13 C 4.634502 3.282762 4.147006 11.753352 1.526402 14 C 2.980107 5.376520 6.881288 10.009047 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525775 16 C 5.503391 4.073998 4.243039 12.870091 2.558148 17 C 5.433193 3.603211 4.520615 12.107342 2.540244 18 C 1.375602 6.059652 7.810446 6.845168 4.387780 19 C 6.825220 4.961065 4.703908 14.153536 3.846275 20 C 6.768043 4.570372 4.956947 13.451833 3.829383 21 C 6.077097 2.197288 1.320604 12.465403 3.520354 22 C 2.309027 6.450716 7.899286 7.753629 4.738972 23 C 7.344330 5.143724 5.022605 14.391896 4.310510 24 C 2.447715 6.828983 8.740626 5.378871 5.501710 25 C 6.504358 1.320374 1.351967 12.056241 4.057657 26 C 3.733667 7.964332 9.783076 4.820105 6.772573 27 C 2.818810 6.726113 8.820959 4.821161 5.583844 28 C 4.864075 8.859514 10.766897 3.501709 7.874921 29 C 4.200172 7.760690 9.897551 3.502326 6.875002 30 C 5.054679 8.772014 10.823398 2.586346 7.923612 31 C 6.447316 9.923541 12.000340 1.159432 9.242817 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009284 2.714333 4.196646 9.447878 2.149971 34 H 3.970115 3.295145 3.911263 11.019834 2.194021 35 H 2.724923 5.315169 7.083206 9.201412 2.808496 36 H 4.012178 5.451104 6.766311 10.954642 2.749904 37 H 3.220525 6.383691 7.831299 10.052191 3.485320 38 H 3.785398 2.023708 4.124756 9.701133 1.926958 39 H 5.190211 3.553061 4.895181 11.388041 2.706831 40 H 7.567109 5.763450 5.184496 15.004698 4.704684 41 H 7.498282 5.178853 5.597470 13.841098 4.699171 42 H 6.380132 3.221573 2.148081 13.023966 3.914669 43 H 3.348277 7.279874 8.623240 7.724595 5.746874 44 H 7.235153 2.096529 2.143890 12.302875 4.891474 45 H 4.094128 8.310514 9.963958 5.620195 7.047799 46 H 2.436317 6.033343 8.186733 5.638310 4.822928 47 H 5.827645 9.778998 11.618083 3.482617 8.843534 48 H 4.826863 7.952559 10.154558 3.483841 7.215674 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844045 4.482840 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394548 5.859304 4.258456 2.213747 19 C 4.437279 4.369051 2.443102 4.855179 5.814931 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431468 5.994565 5.374467 22 C 3.902165 4.470805 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496034 24 C 4.918520 5.535122 6.990655 5.288242 3.573483 25 C 5.581915 3.463481 3.999215 6.491246 6.155766 26 C 6.147303 6.638941 8.275038 6.577953 4.716045 27 C 5.190248 5.836592 7.009410 5.292763 4.106865 28 C 7.333150 7.781370 9.375354 7.636067 5.959616 29 C 6.548328 7.106758 8.274724 6.556237 5.488581 30 C 7.509684 7.990275 9.379763 7.630764 6.286760 31 C 8.881304 9.318991 10.677035 8.928590 7.695300 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193993 3.011095 35 H 2.152355 4.157824 3.520292 1.086954 2.717770 36 H 2.163876 4.222334 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714895 3.897702 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464769 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756033 6.230381 5.513558 43 H 4.933836 5.327189 7.129316 5.814306 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334661 6.777479 8.535786 6.905201 4.843903 46 H 4.534673 5.273756 6.173945 4.508214 3.698186 47 H 8.271243 8.664137 10.352612 8.618355 6.853760 48 H 7.007783 7.566750 8.529117 6.864906 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408041 4.183934 6.830067 4.136324 4.805883 22 C 6.629360 7.218008 1.368512 7.983012 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712988 1.466531 9.227954 9.081441 25 C 4.524540 4.140074 7.341903 5.119407 4.771192 26 C 9.088656 9.062316 2.503127 10.449567 10.429619 27 C 8.083608 7.493233 2.473752 9.371945 8.858381 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398924 8.655105 3.749947 10.668672 10.007283 30 C 10.423452 9.872594 4.258851 11.734934 11.240862 31 C 11.765860 11.086582 5.685746 13.061315 12.442740 32 H 2.761966 3.826881 4.305871 3.979018 4.792618 33 H 4.117499 4.453789 3.623421 5.440114 5.704457 34 H 2.948088 4.201561 4.643221 4.234827 5.203654 35 H 4.563079 3.784565 4.041442 5.579340 4.944274 36 H 3.389062 2.933425 5.317397 4.164089 3.785491 37 H 4.564714 4.566465 4.301986 5.517953 5.515590 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695145 7.058887 4.013355 5.210055 43 H 7.541534 8.249665 2.209994 8.886760 9.511147 44 H 5.392496 4.653829 8.080507 5.858776 5.166824 45 H 9.207568 9.450934 2.733346 10.575034 10.795979 46 H 7.326669 6.542214 2.658614 8.566882 7.892362 47 H 11.205721 11.074148 4.641507 12.567282 12.451736 48 H 9.739387 8.740302 4.614599 10.950951 10.054611 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761883 8.799300 0.000000 24 C 7.886277 2.532456 9.735852 0.000000 25 C 2.086434 7.654704 5.205125 8.112671 0.000000 26 C 8.909298 3.020018 11.032710 1.398887 9.209006 27 C 8.119642 3.764361 9.686122 1.398585 8.008329 28 C 9.988967 4.399600 12.127849 2.417356 10.085512 29 C 9.289121 4.943650 10.911630 2.417915 8.997955 30 C 10.165461 5.203435 12.077606 2.792527 9.993173 31 C 11.419135 6.606939 13.342025 4.219440 11.104221 32 H 4.767975 4.222394 4.826356 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650604 3.879576 34 H 2.642878 4.400804 5.188585 5.927329 4.126346 35 H 6.314423 4.843177 5.707566 4.821361 6.492529 36 H 5.973640 5.788564 4.300932 6.341781 6.424282 37 H 6.864324 4.693499 5.911396 5.330639 7.509959 38 H 3.744679 5.588618 5.044689 5.591323 3.222820 39 H 4.670507 7.182327 3.363508 7.316374 4.219310 40 H 4.586925 8.499824 2.156208 9.956160 5.816186 41 H 5.637991 9.353352 2.136689 9.739549 5.280765 42 H 1.077129 6.817868 4.894068 8.228489 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438336 44 H 3.127194 8.502541 5.730902 8.723100 1.077017 45 H 9.006348 2.722203 11.278178 2.156294 9.524896 46 H 7.535381 4.024989 8.783394 2.139035 7.321117 47 H 10.824891 5.058447 13.115066 3.397051 10.979404 48 H 9.656351 5.881785 11.060919 3.397835 9.150973 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060035 7.490505 8.366442 33 H 5.699338 4.992761 6.805587 6.224004 7.036296 34 H 6.921584 6.437986 8.156843 7.749737 8.526912 35 H 6.170794 4.572743 7.095830 5.753416 6.921181 36 H 7.649786 6.266586 8.689795 7.495013 8.626084 37 H 6.513933 5.464333 7.587815 6.704106 7.674498 38 H 6.889912 5.285951 7.752682 6.363150 7.526844 39 H 8.694261 6.918774 9.574093 7.988503 9.264280 40 H 11.120963 10.205866 12.350389 11.529933 12.542402 41 H 11.113010 9.383752 12.036151 10.452881 11.739907 42 H 9.186282 8.616959 10.345261 9.841834 10.648105 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822298 8.478697 10.597176 9.360007 10.388481 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353806 3.321063 0.000000 34 H 9.896307 2.563568 1.772995 0.000000 35 H 8.156645 3.051466 4.239087 4.683859 0.000000 36 H 9.894945 2.504063 4.717409 4.515151 1.770931 37 H 8.972052 2.479231 4.892863 4.822441 1.768374 38 H 8.698500 4.021748 2.540861 3.480893 3.450643 39 H 10.410070 4.273448 4.487584 4.651951 3.447232 40 H 13.895267 4.515574 6.118433 4.701898 6.463242 41 H 12.877277 5.761169 6.552452 6.205404 5.490122 42 H 11.948014 4.685824 3.632258 2.541240 6.706203 43 H 6.616600 5.156178 4.594615 5.160999 5.901274 44 H 11.411829 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835723 5.863925 6.895697 6.655772 46 H 4.585742 5.542422 4.546503 5.975090 3.686234 47 H 2.666959 8.938337 7.671297 8.973339 8.122376 48 H 2.667270 8.012596 6.738418 8.308601 5.950987 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208415 6.989263 4.556680 5.338019 4.228544 43 H 6.830615 5.666813 6.563643 8.233910 9.337642 44 H 7.101281 8.264534 3.740178 4.576369 6.584158 45 H 7.984619 6.762891 7.384470 9.194493 11.159272 46 H 5.409886 4.812759 4.422564 5.913475 9.450822 47 H 9.684520 8.516953 8.763524 10.624100 13.250552 48 H 7.715674 7.083164 6.482979 7.969880 11.868069 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392202 7.464403 0.000000 44 H 5.476642 4.155445 9.289775 0.000000 45 H 11.552512 9.163642 2.249082 10.215543 0.000000 46 H 8.370978 8.092522 4.774354 7.764042 4.281443 47 H 13.082158 11.136255 4.693236 11.498774 2.449257 48 H 10.394273 10.294810 6.323544 9.404072 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253505653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855296699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000637 -0.000003305 -0.000002122 2 9 0.000000437 -0.000003547 -0.000000884 3 9 0.000000152 -0.000000197 -0.000000691 4 8 -0.000000153 0.000001347 0.000000610 5 7 -0.000000620 -0.000001751 0.000003014 6 7 0.000000300 0.000000171 -0.000001375 7 7 -0.000001028 -0.000000202 0.000003997 8 7 -0.000001099 -0.000002322 0.000005116 9 7 -0.000000425 0.000005216 0.000000607 10 6 0.000000011 -0.000000359 0.000000001 11 6 0.000000527 -0.000000677 -0.000001971 12 6 -0.000000168 -0.000001955 0.000001374 13 6 0.000000091 -0.000000314 -0.000000245 14 6 0.000000696 0.000001038 -0.000003165 15 6 0.000000456 -0.000001051 -0.000001755 16 6 0.000000315 -0.000001890 -0.000000643 17 6 -0.000000118 0.000001341 0.000000054 18 6 0.000000398 -0.000000558 -0.000001377 19 6 0.000000182 -0.000001921 -0.000000844 20 6 -0.000000037 0.000001403 -0.000000067 21 6 -0.000000744 -0.000003049 0.000003695 22 6 0.000000535 -0.000002507 -0.000001637 23 6 0.000000182 -0.000000210 -0.000000541 24 6 0.000000211 0.000000630 -0.000000929 25 6 -0.000001153 -0.000000639 0.000005292 26 6 0.000000183 -0.000000067 -0.000000985 27 6 -0.000000050 0.000002488 -0.000000391 28 6 0.000000034 0.000001097 -0.000000536 29 6 -0.000000205 0.000003706 -0.000000126 30 6 -0.000000103 0.000003008 -0.000000104 31 6 -0.000000187 0.000004223 0.000000196 32 1 0.000000654 -0.000001882 -0.000002465 33 1 -0.000000308 -0.000001684 0.000001675 34 1 -0.000000037 -0.000003266 0.000000815 35 1 0.000000512 0.000002265 -0.000002666 36 1 0.000000715 0.000001322 -0.000003323 37 1 0.000001048 0.000000730 -0.000004568 38 1 -0.000000552 0.000001466 0.000001925 39 1 -0.000000243 0.000002596 0.000000426 40 1 0.000000439 -0.000003179 -0.000001138 41 1 -0.000000164 0.000002692 0.000000148 42 1 -0.000000524 -0.000004415 0.000003116 43 1 0.000000582 -0.000003428 -0.000001670 44 1 -0.000001535 0.000000380 0.000006327 45 1 0.000000391 -0.000001514 -0.000001325 46 1 -0.000000054 0.000003031 -0.000000469 47 1 0.000000135 0.000000582 -0.000000607 48 1 -0.000000319 0.000005160 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000027 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -3.68D-11 DEPred=-1.26D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.02726923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 -0.00000 -0.00000 1.06231 D12 3.13015 -0.00000 0.00000 -0.00000 -0.00000 3.13015 D13 1.96865 0.00000 0.00000 0.00000 0.00000 1.96866 D14 -2.23947 0.00000 0.00000 0.00000 0.00000 -2.23947 D15 -0.17163 -0.00000 0.00000 0.00000 0.00000 -0.17163 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00000 -0.00000 -3.01556 D19 0.13193 -0.00000 0.00000 -0.00000 -0.00000 0.13193 D20 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D21 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D22 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13216 -0.00000 0.00000 0.00000 0.00000 3.13216 D26 0.01731 0.00000 0.00000 -0.00000 -0.00000 0.01731 D27 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.92047 0.00000 0.00000 0.00000 0.00000 -0.92047 D31 1.23290 0.00000 0.00000 0.00000 0.00000 1.23290 D32 -3.00053 0.00000 0.00000 0.00000 0.00000 -3.00053 D33 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D34 -0.82831 0.00000 0.00000 0.00000 0.00000 -0.82831 D35 1.22144 0.00000 0.00000 0.00000 0.00000 1.22144 D36 1.17438 -0.00000 0.00000 0.00000 0.00000 1.17438 D37 -2.95544 0.00000 0.00000 0.00000 0.00000 -2.95544 D38 -0.90568 0.00000 0.00000 0.00000 0.00000 -0.90568 D39 1.28834 0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 -0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 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0.00001 0.00001 0.87455 D67 -0.18419 0.00000 0.00000 0.00001 0.00001 -0.18418 D68 2.96438 0.00000 0.00000 0.00001 0.00001 2.96439 D69 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D72 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D73 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D74 0.00717 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D75 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D76 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 D77 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D78 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D80 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13840 D87 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05887 0.00000 0.00000 0.00003 0.00003 -3.05884 D90 0.08252 0.00000 0.00000 0.00003 0.00003 0.08256 D91 0.08575 0.00000 0.00000 0.00003 0.00003 0.08578 D92 -3.05604 0.00000 0.00000 0.00003 0.00003 -3.05600 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00000 0.00000 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000025 0.000004 NO Predicted change in Energy=-5.844901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570517 2.601826 2 9 0 -3.556454 -0.945743 1.733663 3 9 0 -6.924677 -0.955654 -1.506379 4 8 0 -0.782365 0.315532 -1.214389 5 7 0 -2.183179 1.986171 0.810084 6 7 0 1.563173 -1.044159 0.236819 7 7 0 -1.974611 2.727565 -0.298804 8 7 0 -3.796959 3.457345 0.804323 9 7 0 8.658690 0.774903 -1.744826 10 6 0 -1.502784 -0.184668 -0.115631 11 6 0 -0.864159 -1.546707 0.272606 12 6 0 -1.375812 0.813212 1.054985 13 6 0 -2.968340 -0.395542 -0.486548 14 6 0 -0.773676 -2.474261 -0.935786 15 6 0 0.491471 -1.365350 0.888596 16 6 0 -3.929329 -0.768450 0.445791 17 6 0 -3.407585 -0.220049 -1.795906 18 6 0 2.655853 -0.935378 1.065370 19 6 0 -5.260858 -0.963147 0.138700 20 6 0 -4.734912 -0.405270 -2.157409 21 6 0 -3.278551 2.424604 1.443616 22 6 0 2.396177 -1.184072 2.385804 23 6 0 -5.638404 -0.773935 -1.178599 24 6 0 3.952381 -0.572936 0.483679 25 6 0 -2.967395 3.596912 -0.254053 26 6 0 5.120589 -0.540799 1.252536 27 6 0 4.028774 -0.250235 -0.875021 28 6 0 6.331271 -0.193802 0.685543 29 6 0 5.234895 0.097439 -1.453346 30 6 0 6.394910 0.127978 -0.674325 31 6 0 7.643797 0.485066 -1.264964 32 1 0 -1.519389 -1.987157 1.024919 33 1 0 -0.332463 1.112524 1.137371 34 1 0 -1.699283 0.378657 1.995715 35 1 0 -0.097712 -2.051146 -1.674375 36 1 0 -1.754215 -2.608788 -1.389364 37 1 0 -0.395097 -3.448631 -0.632384 38 1 0 -1.020616 1.253148 -1.304482 39 1 0 -2.679144 0.062802 -2.540889 40 1 0 -5.972220 -1.247808 0.898236 41 1 0 -5.068746 -0.268257 -3.174901 42 1 0 -3.646963 1.972260 2.349080 43 1 0 3.070682 -1.162181 3.224200 44 1 0 -3.088495 4.355630 -1.008803 45 1 0 5.089029 -0.794158 2.302661 46 1 0 3.126089 -0.275601 -1.466783 47 1 0 7.228951 -0.172716 1.286095 48 1 0 5.285589 0.346183 -2.503469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522108 4.239976 6.279265 0.000000 5 N 4.942348 3.366749 6.041700 2.975199 0.000000 6 N 2.557715 5.334868 8.665459 3.075112 4.852493 7 N 5.854588 4.486239 6.287090 2.842120 1.350110 8 N 7.009116 4.506517 5.881881 4.799371 2.183729 9 N 9.329629 12.816797 15.680977 9.467096 11.204503 10 C 3.788363 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545007 2.882660 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823170 14 C 3.953958 4.148033 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978350 4.288661 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196507 3.606473 3.604841 2.741676 3.627362 18 C 2.533882 6.248159 9.919721 4.310850 5.658344 19 C 6.518452 2.334353 2.339794 4.850027 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586540 21 C 5.786250 3.394201 5.781250 4.212378 1.339189 22 C 1.710787 5.992988 10.103444 5.031235 5.788249 23 C 7.460362 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621290 11.064231 5.107899 6.655875 25 C 6.973547 4.993368 6.160703 4.057592 2.083716 26 C 4.694502 8.699802 12.364148 6.454757 7.741213 27 C 4.962211 8.051375 10.994285 4.856163 6.813916 28 C 6.065377 9.971513 13.457529 7.380581 8.789975 29 C 6.276753 9.409202 12.205205 6.025951 7.982372 30 C 6.749415 10.294705 13.389473 7.200009 8.901684 31 C 8.172471 11.682663 14.641530 8.428020 10.155226 32 H 2.789561 2.395099 6.057112 3.295463 4.034117 33 H 3.240586 3.871195 7.397572 2.523566 2.072565 34 H 3.183498 2.296039 6.430380 3.339085 2.055231 35 H 4.384612 4.979913 6.916341 2.506292 5.178961 36 H 4.821517 3.970779 5.429570 3.086544 5.112263 37 H 3.909503 4.675126 7.043736 3.828528 5.900425 38 H 5.132741 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895427 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411936 42 H 5.647370 2.983567 5.846422 4.863022 2.123997 43 H 2.443171 6.796137 11.060210 6.060585 6.583550 44 H 7.927253 5.987041 6.570663 4.656489 3.121263 45 H 4.424297 8.665514 12.604127 6.933566 7.927360 46 H 4.889409 7.439646 10.073825 3.960954 6.203875 47 H 6.763423 10.822331 14.447702 8.406663 9.668276 48 H 7.096960 9.889595 12.319885 6.203446 8.333769 6 7 8 9 10 6 N 0.000000 7 N 5.198914 0.000000 8 N 7.022579 2.251759 0.000000 9 N 7.588298 10.907381 12.993724 0.000000 10 C 3.203598 2.955887 4.401569 10.335889 0.000000 11 C 2.479067 4.452978 5.824481 10.007225 1.553615 12 C 3.571674 2.419928 3.593915 10.417852 1.543447 13 C 4.634498 3.282764 4.147010 11.753342 1.526402 14 C 2.980111 5.376521 6.881291 10.009054 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503387 4.073998 4.243042 12.870081 2.558148 17 C 5.433190 3.603214 4.520622 12.107334 2.540244 18 C 1.375602 6.059647 7.810438 6.845167 4.387778 19 C 6.825217 4.961066 4.703913 14.153526 3.846275 20 C 6.768041 4.570375 4.956955 13.451826 3.829383 21 C 6.077086 2.197288 1.320604 12.465369 3.520356 22 C 2.309027 6.450721 7.899288 7.753629 4.738974 23 C 7.344328 5.143726 5.022612 14.391888 4.310510 24 C 2.447714 6.828969 8.740609 5.378871 5.501704 25 C 6.504348 1.320374 1.351967 12.056202 4.057659 26 C 3.733666 7.964340 9.783083 4.820105 6.772576 27 C 2.818810 6.726064 8.820909 4.821162 5.583825 28 C 4.864074 8.859514 10.766895 3.501709 7.874921 29 C 4.200172 7.760639 9.897496 3.502326 6.874983 30 C 5.054678 8.771987 10.823368 2.586346 7.923601 31 C 6.447315 9.923510 12.000304 1.159432 9.242806 32 H 3.318514 4.918136 5.905809 10.903841 2.133095 33 H 3.009271 2.714333 4.196646 9.447851 2.149971 34 H 3.970106 3.295145 3.911263 11.019812 2.194021 35 H 2.724927 5.315169 7.083208 9.201418 2.808496 36 H 4.012181 5.451106 6.766316 10.954648 2.749904 37 H 3.220531 6.383692 7.831302 10.052206 3.485320 38 H 3.785392 2.023710 4.124757 9.701113 1.926957 39 H 5.190209 3.553065 4.895188 11.388032 2.706831 40 H 7.567106 5.763451 5.184500 15.004688 4.704684 41 H 7.498281 5.178857 5.597479 13.841092 4.699171 42 H 6.380122 3.221573 2.148081 13.023934 3.914671 43 H 3.348277 7.279880 8.623243 7.724595 5.746877 44 H 7.235144 2.096529 2.143890 12.302833 4.891476 45 H 4.094126 8.310546 9.963990 5.620195 7.047810 46 H 2.436318 6.033268 8.186660 5.638310 4.822898 47 H 5.827643 9.779012 11.618095 3.482617 8.843538 48 H 4.826863 7.952486 10.154482 3.483841 7.215648 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394542 5.859302 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431471 5.994567 5.374465 22 C 3.902165 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535110 6.990650 5.288245 3.573482 25 C 5.581916 3.463482 3.999218 6.491248 6.155765 26 C 6.147302 6.638945 8.275040 6.577948 4.716044 27 C 5.190248 5.836556 7.009395 5.292779 4.106864 28 C 7.333149 7.781368 9.375354 7.636064 5.959615 29 C 6.548327 7.106722 8.274708 6.556252 5.488580 30 C 7.509682 7.990255 9.379754 7.630770 6.286760 31 C 8.881303 9.318969 10.677025 8.928597 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735308 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756036 6.230383 5.513555 43 H 4.933836 5.327192 7.129318 5.814304 3.485492 44 H 6.436401 4.443111 4.781299 7.211874 7.010413 45 H 6.334659 6.777500 8.535794 6.905187 4.843902 46 H 4.534673 5.273703 6.173922 4.508241 3.698185 47 H 8.271241 8.664144 10.352615 8.618347 6.853759 48 H 7.007783 7.566702 8.529096 6.864928 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408044 4.183939 6.830059 4.136327 4.805888 22 C 6.629360 7.218010 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884226 7.712985 1.466531 9.227949 9.081439 25 C 4.524543 4.140081 7.341897 5.119411 4.771199 26 C 9.088657 9.062319 2.503127 10.449567 10.429621 27 C 8.083594 7.493221 2.473752 9.371933 8.858371 28 C 10.279475 10.050054 3.768673 11.630493 11.427489 29 C 9.398909 8.655091 3.749946 10.668659 10.007271 30 C 10.423443 9.872587 4.258851 11.734926 11.240856 31 C 11.765851 11.086574 5.685745 13.061306 12.442733 32 H 2.761964 3.826879 4.305871 3.979016 4.792616 33 H 4.117499 4.453789 3.623413 5.440114 5.704458 34 H 2.948088 4.201562 4.643215 4.234827 5.203655 35 H 4.563080 3.784566 4.041443 5.579342 4.944275 36 H 3.389065 2.933425 5.317398 4.164092 3.785491 37 H 4.564715 4.566465 4.301989 5.517955 5.515591 38 H 3.951066 2.847705 4.891040 4.997438 4.156179 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348691 4.695149 7.058879 4.013359 5.210060 43 H 7.541534 8.249667 2.209993 8.886759 9.511148 44 H 5.392499 4.653835 8.080501 5.858780 5.166832 45 H 9.207574 9.450942 2.733346 10.575039 10.795985 46 H 7.326648 6.542194 2.658613 8.566865 7.892346 47 H 11.205722 11.074152 4.641507 12.567283 12.451739 48 H 9.739367 8.740282 4.614599 10.950934 10.054595 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761888 8.799299 0.000000 24 C 7.886261 2.532456 9.735848 0.000000 25 C 2.086434 7.654708 5.205130 8.112656 0.000000 26 C 8.909304 3.020020 11.032711 1.398886 9.209015 27 C 8.119596 3.764359 9.686111 1.398585 8.008278 28 C 9.988964 4.399601 12.127848 2.417355 10.085511 29 C 9.289072 4.943649 10.911619 2.417915 8.997899 30 C 10.165433 5.203435 12.077599 2.792527 9.993142 31 C 11.419103 6.606939 13.342017 4.219440 11.104185 32 H 4.767976 4.222393 4.826354 5.677431 5.908834 33 H 3.239565 3.778678 6.088963 4.650589 3.879577 34 H 2.642877 4.400804 5.188585 5.927317 4.126346 35 H 6.314424 4.843176 5.707568 4.821365 6.492530 36 H 5.973644 5.788563 4.300934 6.341784 6.424286 37 H 6.864326 4.693495 5.911397 5.330646 7.509962 38 H 3.744680 5.588624 5.044688 5.591315 3.222822 39 H 4.670512 7.182330 3.363508 7.316372 4.219317 40 H 4.586927 8.499822 2.156208 9.956155 5.816189 41 H 5.637996 9.353354 2.136689 9.739547 5.280773 42 H 1.077129 6.817868 4.894073 8.228474 3.142867 43 H 7.506549 1.076265 9.766451 2.938547 8.438340 44 H 3.127194 8.502545 5.730908 8.723085 1.077017 45 H 9.006376 2.722205 11.278183 2.156294 9.524929 46 H 7.535314 4.024986 8.783378 2.139035 7.321040 47 H 10.824901 5.058449 13.115068 3.397051 10.979418 48 H 9.656284 5.881783 11.060903 3.397835 9.150894 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699343 4.992716 6.805585 6.223961 7.036272 34 H 6.921587 6.437955 8.156841 7.749705 8.526894 35 H 6.170788 4.572759 7.095827 5.753431 6.921187 36 H 7.649781 6.266600 8.689791 7.495026 8.626089 37 H 6.513924 5.464361 7.587810 6.704133 7.674509 38 H 6.889919 5.285918 7.752684 6.363116 7.526828 39 H 8.694265 6.918761 9.574094 7.988489 9.264273 40 H 11.120962 10.205854 12.350387 11.529920 12.542394 41 H 11.113012 9.383743 12.036152 10.452871 11.739902 42 H 9.186286 8.616917 10.345257 9.841789 10.648079 43 H 2.911305 4.307343 4.244288 5.305648 5.283324 44 H 9.822308 8.478644 10.597175 9.359949 10.388450 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353780 3.321063 0.000000 34 H 9.896287 2.563568 1.772995 0.000000 35 H 8.156651 3.051466 4.239084 4.683859 0.000000 36 H 9.894951 2.504063 4.717408 4.515153 1.770931 37 H 8.972065 2.479232 4.892861 4.822441 1.768374 38 H 8.698481 4.021748 2.540862 3.480893 3.450642 39 H 10.410063 4.273446 4.487586 4.651952 3.447232 40 H 13.895258 4.515572 6.118432 4.701898 6.463244 41 H 12.877272 5.761167 6.552453 6.205405 5.490123 42 H 11.947985 4.685825 3.632258 2.541239 6.706204 43 H 6.616600 5.156178 4.594620 5.161000 5.901273 44 H 11.411791 6.843176 4.766499 5.174297 7.101728 45 H 4.570690 6.835719 5.863950 6.895716 6.655759 46 H 4.585742 5.542424 4.546437 5.975045 3.686265 47 H 2.666960 8.938336 7.671306 8.973345 8.122368 48 H 2.667270 8.012598 6.738361 8.308559 5.951010 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052687 4.603196 2.386700 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208419 6.989264 4.556681 5.338024 4.228547 43 H 6.830613 5.666809 6.563650 8.233913 9.337640 44 H 7.101285 8.264537 3.740180 4.576377 6.584161 45 H 7.984606 6.762866 7.384492 9.194502 11.159276 46 H 5.409910 4.812805 4.422508 5.913455 9.450806 47 H 9.684513 8.516941 8.763534 10.624105 13.250553 48 H 7.715694 7.083203 6.482930 7.969860 11.868052 41 42 43 44 45 41 H 0.000000 42 H 6.128275 0.000000 43 H 10.392203 7.464403 0.000000 44 H 5.476651 4.155445 9.289780 0.000000 45 H 11.552518 9.163667 2.249089 10.215578 0.000000 46 H 8.370965 8.092461 4.774350 7.763962 4.281442 47 H 13.082162 11.136263 4.693239 11.498789 2.449257 48 H 10.394259 10.294749 6.323541 9.403987 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257144358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858935439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003350 -0.000001979 2 9 0.000000370 -0.000003527 -0.000000953 3 9 0.000000202 -0.000000191 -0.000000685 4 8 -0.000000250 0.000001433 0.000000627 5 7 -0.000000777 -0.000001910 0.000003211 6 7 0.000000334 0.000000174 -0.000001388 7 7 -0.000000747 -0.000000246 0.000003933 8 7 -0.000001040 -0.000002514 0.000005285 9 7 -0.000000499 0.000005158 0.000000625 10 6 0.000000022 -0.000000316 -0.000000009 11 6 0.000000443 -0.000000685 -0.000001915 12 6 -0.000000237 -0.000001909 0.000001321 13 6 0.000000036 -0.000000309 -0.000000079 14 6 0.000000718 0.000001034 -0.000003219 15 6 0.000000603 -0.000001025 -0.000001829 16 6 0.000000134 -0.000001904 -0.000000668 17 6 -0.000000046 0.000001361 0.000000080 18 6 0.000000193 -0.000000639 -0.000001411 19 6 0.000000425 -0.000001889 -0.000000800 20 6 -0.000000105 0.000001412 -0.000000116 21 6 -0.000000738 -0.000002966 0.000003607 22 6 0.000000517 -0.000002481 -0.000001593 23 6 0.000000090 -0.000000255 -0.000000437 24 6 0.000000182 0.000000624 -0.000000945 25 6 -0.000001372 -0.000000532 0.000005235 26 6 0.000000255 -0.000000038 -0.000000895 27 6 0.000000003 0.000002508 -0.000000576 28 6 0.000000109 0.000001129 -0.000000515 29 6 -0.000000213 0.000003658 -0.000000108 30 6 -0.000000248 0.000002973 -0.000000163 31 6 -0.000000046 0.000004314 0.000000177 32 1 0.000000703 -0.000001919 -0.000002481 33 1 -0.000000304 -0.000001656 0.000001686 34 1 0.000000001 -0.000003291 0.000000737 35 1 0.000000515 0.000002251 -0.000002657 36 1 0.000000722 0.000001332 -0.000003306 37 1 0.000001044 0.000000739 -0.000004555 38 1 -0.000000524 0.000001456 0.000001920 39 1 -0.000000202 0.000002623 0.000000383 40 1 0.000000452 -0.000003177 -0.000001179 41 1 -0.000000173 0.000002704 0.000000095 42 1 -0.000000459 -0.000004376 0.000003000 43 1 0.000000571 -0.000003419 -0.000001664 44 1 -0.000001506 0.000000378 0.000006303 45 1 0.000000389 -0.000001475 -0.000001294 46 1 -0.000000031 0.000003002 -0.000000446 47 1 0.000000132 0.000000612 -0.000000595 48 1 -0.000000307 0.000005123 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000046 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= -1.91D-11 DEPred=-5.84D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.18321471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07475 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13709 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 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D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D111 3.13344 -0.00000 0.00000 0.00001 0.00001 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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=-2.991857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570487 2.601819 2 9 0 -3.556459 -0.945775 1.733651 3 9 0 -6.924671 -0.955660 -1.506401 4 8 0 -0.782369 0.315567 -1.214374 5 7 0 -2.183205 1.986166 0.810117 6 7 0 1.563181 -1.044153 0.236808 7 7 0 -1.974638 2.727577 -0.298760 8 7 0 -3.797001 3.457322 0.804365 9 7 0 8.658722 0.774828 -1.744837 10 6 0 -1.502788 -0.184653 -0.115625 11 6 0 -0.864153 -1.546693 0.272594 12 6 0 -1.375828 0.813211 1.055005 13 6 0 -2.968341 -0.395533 -0.486549 14 6 0 -0.773666 -2.474231 -0.935809 15 6 0 0.491477 -1.365335 0.888585 16 6 0 -3.929330 -0.768464 0.445781 17 6 0 -3.407584 -0.220021 -1.795905 18 6 0 2.655859 -0.935364 1.065361 19 6 0 -5.260856 -0.963166 0.138682 20 6 0 -4.734909 -0.405246 -2.157416 21 6 0 -3.278586 2.424579 1.443648 22 6 0 2.396178 -1.184044 2.385796 23 6 0 -5.638401 -0.773935 -1.178615 24 6 0 3.952391 -0.572936 0.483671 25 6 0 -2.967432 3.596913 -0.254004 26 6 0 5.120581 -0.540710 1.252551 27 6 0 4.028807 -0.250340 -0.875053 28 6 0 6.331268 -0.193732 0.685557 29 6 0 5.234935 0.097314 -1.453379 30 6 0 6.394932 0.127940 -0.674335 31 6 0 7.643824 0.485008 -1.264974 32 1 0 -1.519379 -1.987157 1.024902 33 1 0 -0.332482 1.112533 1.137399 34 1 0 -1.699298 0.378641 1.995727 35 1 0 -0.097705 -2.051103 -1.674394 36 1 0 -1.754204 -2.608759 -1.389388 37 1 0 -0.395080 -3.448602 -0.632420 38 1 0 -1.020626 1.253183 -1.304454 39 1 0 -2.679143 0.062849 -2.540881 40 1 0 -5.972218 -1.247846 0.898211 41 1 0 -5.068741 -0.268219 -3.174906 42 1 0 -3.646998 1.972219 2.349104 43 1 0 3.070681 -1.162152 3.224195 44 1 0 -3.088536 4.355639 -1.008745 45 1 0 5.089004 -0.793980 2.302698 46 1 0 3.126137 -0.275772 -1.466834 47 1 0 7.228933 -0.172576 1.286129 48 1 0 5.285647 0.345975 -2.503521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522092 4.239977 6.279265 0.000000 5 N 4.942324 3.366752 6.041696 2.975198 0.000000 6 N 2.557715 5.334879 8.665463 3.075122 4.852517 7 N 5.854562 4.486242 6.287087 2.842120 1.350110 8 N 7.009093 4.506517 5.881868 4.799368 2.183729 9 N 9.329630 12.816825 15.680994 9.467128 11.204576 10 C 3.788351 2.866478 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544984 2.882663 6.362339 2.397899 1.444871 13 C 4.969663 2.361766 4.123880 2.411196 2.823167 14 C 3.953968 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156435 7.804040 2.978347 4.288664 16 C 5.208517 1.352435 3.580241 3.719489 3.281719 17 C 6.196501 3.606473 3.604841 2.741675 3.627356 18 C 2.533882 6.248169 9.919724 4.310851 5.658359 19 C 6.518450 2.334352 2.339793 4.850027 4.315243 20 C 7.350027 4.101380 2.349859 4.126920 4.586534 21 C 5.786228 3.394201 5.781240 4.212376 1.339189 22 C 1.710787 5.992992 10.103444 5.031225 5.788242 23 C 7.460360 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621305 11.064237 5.107911 6.655908 25 C 6.973522 4.993369 6.160694 4.057590 2.083716 26 C 4.694500 8.699802 12.364146 6.454747 7.741198 27 C 4.962214 8.051412 10.994306 4.856214 6.814019 28 C 6.065376 9.971520 13.457531 7.380580 8.789979 29 C 6.276756 9.409240 12.205228 6.026003 7.982479 30 C 6.749416 10.294729 13.389486 7.200034 8.901743 31 C 8.172472 11.682690 14.641546 8.428049 10.155293 32 H 2.789563 2.395099 6.057117 3.295463 4.034116 33 H 3.240558 3.871198 7.397571 2.523567 2.072565 34 H 3.183478 2.296042 6.430380 3.339084 2.055231 35 H 4.384620 4.979910 6.916335 2.506294 5.178962 36 H 4.821525 3.970770 5.429564 3.086547 5.112260 37 H 3.909522 4.675121 7.043732 3.828529 5.900425 38 H 5.132719 4.527245 6.306942 0.971598 2.521957 39 H 6.389897 4.478686 4.486872 2.328355 3.895420 40 H 6.936102 2.573927 2.602825 5.817371 4.982290 41 H 8.297623 5.180735 2.588622 4.749471 5.411929 42 H 5.647351 2.983566 5.846412 4.863020 2.123997 43 H 2.443170 6.796141 11.060210 6.060573 6.583540 44 H 7.927227 5.987042 6.570653 4.656487 3.121263 45 H 4.424294 8.665499 12.604117 6.933535 7.927297 46 H 4.889415 7.439698 10.073856 3.961041 6.204030 47 H 6.763421 10.822329 14.447697 8.406650 9.668252 48 H 7.096963 9.889645 12.319917 6.203519 8.333917 6 7 8 9 10 6 N 0.000000 7 N 5.198936 0.000000 8 N 7.022603 2.251759 0.000000 9 N 7.588301 10.907461 12.993815 0.000000 10 C 3.203609 2.955887 4.401566 10.335919 0.000000 11 C 2.479068 4.452978 5.824478 10.007229 1.553616 12 C 3.571697 2.419927 3.593915 10.417907 1.543447 13 C 4.634506 3.282762 4.147003 11.753367 1.526402 14 C 2.980102 5.376521 6.881285 10.009038 2.538993 15 C 1.294806 4.923763 6.454158 8.844157 2.525775 16 C 5.503395 4.073999 4.243037 12.870106 2.558148 17 C 5.433196 3.603208 4.520609 12.107356 2.540244 18 C 1.375602 6.059659 7.810456 6.845169 4.387783 19 C 6.825223 4.961066 4.703905 14.153548 3.846276 20 C 6.768046 4.570369 4.956940 13.451845 3.829383 21 C 6.077110 2.197288 1.320604 12.465450 3.520353 22 C 2.309027 6.450709 7.899283 7.753630 4.738969 23 C 7.344332 5.143723 5.022599 14.391907 4.310510 24 C 2.447716 6.829001 8.740647 5.378872 5.501718 25 C 6.504371 1.320374 1.351967 12.056293 4.057656 26 C 3.733669 7.964321 9.783067 4.820106 6.772570 27 C 2.818810 6.726177 8.821025 4.821162 5.583869 28 C 4.864077 8.859515 10.766901 3.501709 7.874923 29 C 4.200173 7.760758 9.897622 3.502327 6.875027 30 C 5.054681 8.772050 10.823439 2.586346 7.923626 31 C 6.447318 9.923583 12.000387 1.159432 9.242833 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009301 2.714332 4.196647 9.447914 2.149972 34 H 3.970127 3.295145 3.911263 11.019862 2.194021 35 H 2.724919 5.315170 7.083204 9.201405 2.808496 36 H 4.012175 5.451105 6.766307 10.954635 2.749903 37 H 3.220516 6.383692 7.831297 10.052172 3.485320 38 H 3.785405 2.023709 4.124755 9.701161 1.926958 39 H 5.190214 3.553057 4.895174 11.388054 2.706831 40 H 7.567112 5.763452 5.184494 15.004710 4.704684 41 H 7.498283 5.178850 5.597462 13.841108 4.699171 42 H 6.380145 3.221573 2.148080 13.024010 3.914668 43 H 3.348277 7.279866 8.623235 7.724595 5.746871 44 H 7.235166 2.096529 2.143890 12.302931 4.891474 45 H 4.094132 8.310474 9.963917 5.620194 7.047785 46 H 2.436316 6.033441 8.186830 5.638310 4.822967 47 H 5.827647 9.778982 11.618067 3.482617 8.843529 48 H 4.826863 7.952656 10.154658 3.483842 7.215709 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394556 5.859307 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814932 20 C 4.710690 4.804967 2.431594 4.632976 6.124949 21 C 4.792897 2.523497 3.431464 5.994563 5.374469 22 C 3.902165 4.470801 6.135975 4.769230 2.429484 23 C 5.049417 5.067309 2.784127 5.159032 6.496035 24 C 4.918521 5.535137 6.990661 5.288238 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155767 26 C 6.147305 6.638935 8.275036 6.577961 4.716046 27 C 5.190249 5.836638 7.009430 5.292743 4.106866 28 C 7.333152 7.781372 9.375356 7.636072 5.959617 29 C 6.548329 7.106805 8.274744 6.556219 5.488582 30 C 7.509686 7.990301 9.379774 7.630757 6.286762 31 C 8.881306 9.319021 10.677048 8.928583 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753732 3.735306 39 H 3.714897 3.897700 2.124624 3.555823 4.884033 40 H 5.154905 5.039776 3.415740 5.647353 6.464770 41 H 5.585546 5.718325 3.413964 5.322379 6.973640 42 H 4.943568 2.859406 3.756029 6.230378 5.513561 43 H 4.933836 5.327184 7.129314 5.814309 3.485491 44 H 6.436400 4.443110 4.781294 7.211870 7.010414 45 H 6.334664 6.777452 8.535776 6.905220 4.843905 46 H 4.534674 5.273826 6.173975 4.508179 3.698187 47 H 8.271245 8.664128 10.352609 8.618365 6.853761 48 H 7.007784 7.566813 8.529146 6.864878 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616378 6.742692 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408039 4.183928 6.830077 4.136321 4.805876 22 C 6.629360 7.218006 1.368512 7.983012 8.491154 23 C 2.357883 2.380003 8.593965 1.383336 1.382129 24 C 7.884238 7.712992 1.466531 9.227959 9.081445 25 C 4.524540 4.140069 7.341912 5.119406 4.771187 26 C 9.088655 9.062313 2.503128 10.449566 10.429617 27 C 8.083626 7.493250 2.473753 9.371960 8.858395 28 C 10.279479 10.050054 3.768674 11.630497 11.427489 29 C 9.398943 8.655123 3.749947 10.668688 10.007298 30 C 10.423463 9.872604 4.258852 11.734944 11.240870 31 C 11.765874 11.086594 5.685747 13.061326 12.442750 32 H 2.761967 3.826884 4.305870 3.979020 4.792622 33 H 4.117500 4.453788 3.623431 5.440114 5.704456 34 H 2.948088 4.201560 4.643230 4.234827 5.203653 35 H 4.563076 3.784564 4.041441 5.579336 4.944271 36 H 3.389057 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566466 4.301983 5.517950 5.515591 38 H 3.951068 2.847705 4.891043 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402611 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348685 4.695139 7.058898 4.013351 5.210049 43 H 7.541534 8.249662 2.209994 8.886760 9.511145 44 H 5.392496 4.653824 8.080514 5.858776 5.166819 45 H 9.207559 9.450924 2.733347 10.575027 10.795971 46 H 7.326696 6.542240 2.658615 8.566905 7.892383 47 H 11.205718 11.074144 4.641508 12.567280 12.451733 48 H 9.739413 8.740327 4.614600 10.950973 10.054633 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761878 8.799299 0.000000 24 C 7.886297 2.532456 9.735856 0.000000 25 C 2.086434 7.654698 5.205122 8.112691 0.000000 26 C 8.909291 3.020016 11.032709 1.398887 9.208995 27 C 8.119702 3.764362 9.686135 1.398585 8.008397 28 C 9.988971 4.399598 12.127850 2.417356 10.085514 29 C 9.289185 4.943651 10.911645 2.417915 8.998028 30 C 10.165498 5.203435 12.077614 2.792527 9.993213 31 C 11.419177 6.606940 13.342035 4.219441 11.104268 32 H 4.767974 4.222394 4.826358 5.677431 5.908832 33 H 3.239565 3.778669 6.088962 4.650624 3.879576 34 H 2.642878 4.400802 5.188584 5.927344 4.126346 35 H 6.314422 4.843179 5.707562 4.821358 6.492528 36 H 5.973636 5.788566 4.300929 6.341778 6.424281 37 H 6.864323 4.693503 5.911394 5.330630 7.509959 38 H 3.744678 5.588610 5.044689 5.591332 3.222820 39 H 4.670501 7.182323 3.363508 7.316377 4.219304 40 H 4.586923 8.499826 2.156207 9.956165 5.816187 41 H 5.637984 9.353350 2.136689 9.739552 5.280758 42 H 1.077129 6.817867 4.894062 8.228509 3.142866 43 H 7.506543 1.076265 9.766450 2.938547 8.438328 44 H 3.127194 8.502534 5.730899 8.723120 1.077017 45 H 9.006311 2.722199 11.278171 2.156295 9.524853 46 H 7.535468 4.024992 8.783414 2.139035 7.321218 47 H 10.824878 5.058445 13.115063 3.397051 10.979386 48 H 9.656439 5.881787 11.060940 3.397835 9.151078 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116268 8.060037 7.490504 8.366442 33 H 5.699331 4.992818 6.805590 6.224060 7.036327 34 H 6.921580 6.438027 8.156847 7.749778 8.526936 35 H 6.170803 4.572723 7.095836 5.753398 6.921176 36 H 7.649794 6.266570 8.689799 7.494997 8.626079 37 H 6.513945 5.464296 7.587820 6.704071 7.674482 38 H 6.889902 5.285995 7.752680 6.363195 7.526866 39 H 8.694257 6.918791 9.574092 7.988521 9.264289 40 H 11.120962 10.205881 12.350391 11.529948 12.542412 41 H 11.113007 9.383764 12.036151 10.452895 11.739914 42 H 9.186277 8.617015 10.345266 9.841893 10.648140 43 H 2.911298 4.307347 4.244283 5.305652 5.283324 44 H 9.822286 8.478767 10.597177 9.360085 10.388524 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353840 3.321063 0.000000 34 H 9.896334 2.563566 1.772995 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972034 2.479231 4.892865 4.822440 1.768374 38 H 8.698525 4.021748 2.540860 3.480892 3.450644 39 H 10.410082 4.273451 4.487583 4.651949 3.447233 40 H 13.895279 4.515574 6.118433 4.701898 6.463237 41 H 12.877287 5.761173 6.552450 6.205403 5.490120 42 H 11.948055 4.685822 3.632259 2.541240 6.706201 43 H 6.616601 5.156178 4.594608 5.160996 5.901277 44 H 11.411880 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835726 5.863891 6.895673 6.655791 46 H 4.585742 5.542419 4.546589 5.975150 3.686196 47 H 2.666960 8.938340 7.671286 8.973332 8.122388 48 H 2.667271 8.012593 6.738492 8.308655 5.950958 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052693 4.603200 2.386698 0.000000 40 H 4.987669 6.187942 5.968681 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208409 6.989260 4.556679 5.338014 4.228541 43 H 6.830617 5.666818 6.563634 8.233906 9.337643 44 H 7.101280 8.264533 3.740178 4.576362 6.584159 45 H 7.984636 6.762922 7.384442 9.194483 11.159266 46 H 5.409857 4.812699 4.422636 5.913503 9.450844 47 H 9.684531 8.516969 8.763511 10.624095 13.250551 48 H 7.715649 7.083113 6.483044 7.969907 11.868090 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392199 7.464401 0.000000 44 H 5.476635 4.155445 9.289766 0.000000 45 H 11.552504 9.163609 2.249074 10.215497 0.000000 46 H 8.370998 8.092602 4.774358 7.764147 4.281443 47 H 13.082155 11.136244 4.693231 11.498754 2.449256 48 H 10.394293 10.294890 6.323547 9.404185 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898412 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9247506892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8849297934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1325 227. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000623 -0.000003276 -0.000002222 2 9 0.000000463 -0.000003563 -0.000000818 3 9 0.000000107 -0.000000203 -0.000000697 4 8 -0.000000121 0.000001347 0.000000599 5 7 -0.000000385 -0.000001709 0.000002766 6 7 0.000000373 0.000000187 -0.000001357 7 7 -0.000001269 -0.000000173 0.000004081 8 7 -0.000001145 -0.000002073 0.000004860 9 7 -0.000000355 0.000005251 0.000000581 10 6 -0.000000016 -0.000000397 0.000000009 11 6 0.000000565 -0.000000639 -0.000001978 12 6 -0.000000170 -0.000001921 0.000001409 13 6 0.000000126 -0.000000294 -0.000000406 14 6 0.000000685 0.000001031 -0.000003139 15 6 0.000000267 -0.000001112 -0.000001683 16 6 0.000000444 -0.000001878 -0.000000601 17 6 -0.000000150 0.000001325 0.000000064 18 6 0.000000586 -0.000000507 -0.000001273 19 6 0.000000022 -0.000001944 -0.000000863 20 6 0.000000024 0.000001402 -0.000000030 21 6 -0.000000708 -0.000003137 0.000003777 22 6 0.000000574 -0.000002512 -0.000001766 23 6 0.000000254 -0.000000173 -0.000000641 24 6 0.000000186 0.000000619 -0.000000901 25 6 -0.000001020 -0.000000754 0.000005384 26 6 0.000000117 -0.000000070 -0.000001107 27 6 -0.000000078 0.000002460 -0.000000227 28 6 0.000000001 0.000001075 -0.000000522 29 6 -0.000000219 0.000003727 -0.000000161 30 6 -0.000000073 0.000002999 -0.000000001 31 6 -0.000000259 0.000004185 0.000000208 32 1 0.000000637 -0.000001872 -0.000002454 33 1 -0.000000323 -0.000001696 0.000001670 34 1 -0.000000051 -0.000003279 0.000000863 35 1 0.000000519 0.000002275 -0.000002681 36 1 0.000000710 0.000001319 -0.000003330 37 1 0.000001054 0.000000721 -0.000004571 38 1 -0.000000556 0.000001462 0.000001921 39 1 -0.000000282 0.000002574 0.000000461 40 1 0.000000423 -0.000003184 -0.000001105 41 1 -0.000000160 0.000002683 0.000000183 42 1 -0.000000607 -0.000004479 0.000003276 43 1 0.000000572 -0.000003426 -0.000001691 44 1 -0.000001542 0.000000347 0.000006367 45 1 0.000000398 -0.000001528 -0.000001335 46 1 -0.000000055 0.000003051 -0.000000495 47 1 0.000000125 0.000000572 -0.000000634 48 1 -0.000000310 0.000005187 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000066 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 2.23D-11 DEPred=-2.99D-11 R=-7.45D-01 Trust test=-7.45D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.50909531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47147 0.52853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.802903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570505 2.601822 2 9 0 -3.556456 -0.945758 1.733658 3 9 0 -6.924675 -0.955656 -1.506388 4 8 0 -0.782367 0.315547 -1.214383 5 7 0 -2.183190 1.986168 0.810099 6 7 0 1.563176 -1.044157 0.236813 7 7 0 -1.974622 2.727570 -0.298784 8 7 0 -3.796976 3.457336 0.804343 9 7 0 8.658705 0.774871 -1.744830 10 6 0 -1.502786 -0.184662 -0.115629 11 6 0 -0.864156 -1.546701 0.272600 12 6 0 -1.375819 0.813211 1.054993 13 6 0 -2.968341 -0.395538 -0.486549 14 6 0 -0.773672 -2.474248 -0.935797 15 6 0 0.491473 -1.365344 0.888590 16 6 0 -3.929329 -0.768457 0.445787 17 6 0 -3.407585 -0.220036 -1.795905 18 6 0 2.655856 -0.935372 1.065366 19 6 0 -5.260857 -0.963155 0.138692 20 6 0 -4.734911 -0.405259 -2.157412 21 6 0 -3.278565 2.424594 1.443631 22 6 0 2.396177 -1.184060 2.385800 23 6 0 -5.638403 -0.773935 -1.178605 24 6 0 3.952385 -0.572936 0.483675 25 6 0 -2.967410 3.596913 -0.254031 26 6 0 5.120585 -0.540756 1.252544 27 6 0 4.028789 -0.250284 -0.875036 28 6 0 6.331269 -0.193768 0.685550 29 6 0 5.234913 0.097381 -1.453361 30 6 0 6.394920 0.127962 -0.674329 31 6 0 7.643810 0.485041 -1.264967 32 1 0 -1.519385 -1.987158 1.024910 33 1 0 -0.332471 1.112527 1.137383 34 1 0 -1.699289 0.378650 1.995720 35 1 0 -0.097709 -2.051127 -1.674385 36 1 0 -1.754210 -2.608776 -1.389376 37 1 0 -0.395090 -3.448618 -0.632401 38 1 0 -1.020621 1.253163 -1.304470 39 1 0 -2.679144 0.062823 -2.540885 40 1 0 -5.972219 -1.247825 0.898225 41 1 0 -5.068745 -0.268239 -3.174903 42 1 0 -3.646977 1.972242 2.349092 43 1 0 3.070681 -1.162169 3.224197 44 1 0 -3.088512 4.355635 -1.008777 45 1 0 5.089016 -0.794074 2.302679 46 1 0 3.126112 -0.275682 -1.466807 47 1 0 7.228941 -0.172648 1.286112 48 1 0 5.285616 0.346086 -2.503493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522101 4.239977 6.279265 0.000000 5 N 4.942337 3.366751 6.041699 2.975199 0.000000 6 N 2.557715 5.334872 8.665461 3.075116 4.852503 7 N 5.854576 4.486240 6.287088 2.842120 1.350110 8 N 7.009105 4.506518 5.881877 4.799370 2.183729 9 N 9.329630 12.816809 15.680985 9.467111 11.204534 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544996 2.882661 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148030 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248163 9.919723 4.310850 5.658350 19 C 6.518451 2.334353 2.339793 4.850028 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586537 21 C 5.786240 3.394202 5.781247 4.212377 1.339189 22 C 1.710787 5.992988 10.103444 5.031230 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064234 5.107904 6.655889 25 C 6.973536 4.993369 6.160700 4.057592 2.083716 26 C 4.694501 8.699800 12.364147 6.454752 7.741203 27 C 4.962212 8.051392 10.994295 4.856186 6.813963 28 C 6.065377 9.971515 13.457530 7.380580 8.789974 29 C 6.276754 9.409219 12.205216 6.025975 7.982420 30 C 6.749416 10.294715 13.389479 7.200020 8.901709 31 C 8.172472 11.682674 14.641538 8.428033 10.155255 32 H 2.789561 2.395098 6.057114 3.295463 4.034117 33 H 3.240573 3.871196 7.397572 2.523566 2.072565 34 H 3.183489 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979912 6.916339 2.506293 5.178961 36 H 4.821520 3.970775 5.429567 3.086546 5.112262 37 H 3.909511 4.675124 7.043735 3.828528 5.900425 38 H 5.132731 4.527243 6.306942 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895423 40 H 6.936101 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749472 5.411933 42 H 5.647361 2.983568 5.846419 4.863022 2.123997 43 H 2.443171 6.796138 11.060209 6.060579 6.583545 44 H 7.927241 5.987043 6.570660 4.656488 3.121263 45 H 4.424296 8.665505 12.604122 6.933551 7.927328 46 H 4.889412 7.439670 10.073840 3.960994 6.203946 47 H 6.763422 10.822328 14.447699 8.406657 9.668262 48 H 7.096962 9.889618 12.319901 6.203479 8.333836 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588300 10.907416 12.993763 0.000000 10 C 3.203603 2.955887 4.401568 10.335903 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571684 2.419928 3.593915 10.417876 1.543447 13 C 4.634502 3.282763 4.147008 11.753353 1.526402 14 C 2.980107 5.376521 6.881289 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844156 2.525774 16 C 5.503390 4.073999 4.243041 12.870092 2.558148 17 C 5.433193 3.603212 4.520617 12.107344 2.540244 18 C 1.375602 6.059651 7.810445 6.845168 4.387780 19 C 6.825220 4.961066 4.703911 14.153537 3.846275 20 C 6.768044 4.570373 4.956949 13.451835 3.829383 21 C 6.077096 2.197288 1.320604 12.465403 3.520355 22 C 2.309027 6.450715 7.899285 7.753629 4.738972 23 C 7.344330 5.143725 5.022608 14.391897 4.310510 24 C 2.447715 6.828983 8.740625 5.378872 5.501710 25 C 6.504358 1.320374 1.351967 12.056241 4.057658 26 C 3.733668 7.964329 9.783073 4.820106 6.772572 27 C 2.818810 6.726116 8.820961 4.821162 5.583845 28 C 4.864075 8.859512 10.766894 3.501709 7.874921 29 C 4.200172 7.760692 9.897552 3.502327 6.875003 30 C 5.054680 8.772014 10.823398 2.586346 7.923612 31 C 6.447316 9.923542 12.000340 1.159432 9.242818 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009284 2.714333 4.196646 9.447878 2.149971 34 H 3.970115 3.295145 3.911263 11.019834 2.194021 35 H 2.724924 5.315169 7.083207 9.201413 2.808496 36 H 4.012179 5.451106 6.766313 10.954643 2.749904 37 H 3.220524 6.383692 7.831300 10.052191 3.485320 38 H 3.785398 2.023709 4.124757 9.701135 1.926958 39 H 5.190212 3.553061 4.895183 11.388043 2.706831 40 H 7.567109 5.763452 5.184499 15.004698 4.704684 41 H 7.498282 5.178853 5.597473 13.841100 4.699171 42 H 6.380132 3.221573 2.148081 13.023966 3.914670 43 H 3.348277 7.279873 8.623238 7.724595 5.746874 44 H 7.235153 2.096529 2.143890 12.302875 4.891475 45 H 4.094129 8.310510 9.963953 5.620195 7.047798 46 H 2.436317 6.033348 8.186738 5.638310 4.822930 47 H 5.827645 9.778995 11.618078 3.482617 8.843533 48 H 4.826863 7.952564 10.154562 3.483842 7.215676 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394547 5.859304 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496034 24 C 4.918521 5.535121 6.990655 5.288242 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638939 8.275037 6.577955 4.716045 27 C 5.190248 5.836593 7.009411 5.292763 4.106865 28 C 7.333151 7.781368 9.375354 7.636068 5.959616 29 C 6.548328 7.106759 8.274725 6.556237 5.488581 30 C 7.509684 7.990275 9.379763 7.630765 6.286761 31 C 8.881305 9.318992 10.677035 8.928591 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193994 3.011094 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714896 3.897702 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513558 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334661 6.777476 8.535785 6.905203 4.843903 46 H 4.534673 5.273759 6.173947 4.508212 3.698186 47 H 8.271243 8.664135 10.352612 8.618356 6.853760 48 H 7.007784 7.566752 8.529119 6.864906 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183935 6.830066 4.136326 4.805884 22 C 6.629359 7.218008 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712988 1.466531 9.227954 9.081442 25 C 4.524543 4.140076 7.341903 5.119410 4.771195 26 C 9.088655 9.062316 2.503127 10.449566 10.429619 27 C 8.083609 7.493235 2.473752 9.371945 8.858383 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398925 8.655106 3.749947 10.668673 10.007284 30 C 10.423452 9.872595 4.258852 11.734934 11.240863 31 C 11.765861 11.086584 5.685746 13.061315 12.442742 32 H 2.761965 3.826881 4.305871 3.979018 4.792618 33 H 4.117499 4.453789 3.623420 5.440114 5.704457 34 H 2.948088 4.201561 4.643221 4.234827 5.203654 35 H 4.563078 3.784565 4.041443 5.579339 4.944273 36 H 3.389062 2.933426 5.317398 4.164088 3.785491 37 H 4.564713 4.566466 4.301987 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997439 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695146 7.058886 4.013357 5.210056 43 H 7.541533 8.249665 2.209994 8.886759 9.511146 44 H 5.392499 4.653831 8.080506 5.858780 5.166827 45 H 9.207566 9.450933 2.733346 10.575033 10.795978 46 H 7.326670 6.542216 2.658614 8.566884 7.892364 47 H 11.205719 11.074148 4.641507 12.567281 12.451736 48 H 9.739388 8.740304 4.614599 10.950952 10.054614 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886276 2.532456 9.735852 0.000000 25 C 2.086434 7.654703 5.205127 8.112671 0.000000 26 C 8.909295 3.020018 11.032710 1.398887 9.209003 27 C 8.119644 3.764361 9.686123 1.398585 8.008332 28 C 9.988964 4.399600 12.127849 2.417356 10.085510 29 C 9.289123 4.943650 10.911631 2.417915 8.997957 30 C 10.165460 5.203435 12.077606 2.792527 9.993172 31 C 11.419135 6.606940 13.342026 4.219441 11.104221 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778673 6.088962 4.650603 3.879576 34 H 2.642878 4.400803 5.188585 5.927328 4.126346 35 H 6.314423 4.843178 5.707566 4.821363 6.492530 36 H 5.973641 5.788564 4.300932 6.341782 6.424285 37 H 6.864325 4.693499 5.911396 5.330639 7.509961 38 H 3.744680 5.588618 5.044689 5.591323 3.222821 39 H 4.670507 7.182327 3.363508 7.316375 4.219312 40 H 4.586927 8.499823 2.156208 9.956159 5.816189 41 H 5.637991 9.353352 2.136689 9.739550 5.280767 42 H 1.077129 6.817866 4.894069 8.228488 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438334 44 H 3.127194 8.502539 5.730905 8.723099 1.077017 45 H 9.006343 2.722202 11.278177 2.156294 9.524891 46 H 7.535385 4.024989 8.783396 2.139035 7.321122 47 H 10.824887 5.058447 13.115065 3.397051 10.979400 48 H 9.656355 5.881785 11.060921 3.397835 9.150978 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060035 7.490505 8.366442 33 H 5.699335 4.992762 6.805585 6.224005 7.036295 34 H 6.921582 6.437987 8.156842 7.749738 8.526912 35 H 6.170796 4.572743 7.095832 5.753417 6.921183 36 H 7.649788 6.266587 8.689796 7.495014 8.626085 37 H 6.513935 5.464331 7.587816 6.704105 7.674498 38 H 6.889910 5.285953 7.752681 6.363152 7.526845 39 H 8.694261 6.918776 9.574093 7.988505 9.264281 40 H 11.120961 10.205866 12.350388 11.529933 12.542402 41 H 11.113010 9.383754 12.036152 10.452883 11.739909 42 H 9.186279 8.616960 10.345258 9.841835 10.648105 43 H 2.911301 4.307345 4.244286 5.305650 5.283324 44 H 9.822295 8.478700 10.597173 9.360010 10.388481 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353806 3.321063 0.000000 34 H 9.896307 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239087 4.683859 0.000000 36 H 9.894946 2.504063 4.717409 4.515152 1.770931 37 H 8.972052 2.479232 4.892863 4.822441 1.768374 38 H 8.698501 4.021748 2.540861 3.480893 3.450642 39 H 10.410072 4.273449 4.487584 4.651951 3.447233 40 H 13.895268 4.515573 6.118433 4.701898 6.463241 41 H 12.877280 5.761169 6.552452 6.205404 5.490122 42 H 11.948014 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594614 5.160998 5.901275 44 H 11.411829 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835723 5.863920 6.895694 6.655775 46 H 4.585742 5.542422 4.546507 5.975093 3.686233 47 H 2.666960 8.938338 7.671294 8.973337 8.122379 48 H 2.667271 8.012596 6.738420 8.308603 5.950987 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052690 4.603199 2.386699 0.000000 40 H 4.987675 6.187946 5.968680 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338020 4.228546 43 H 6.830615 5.666813 6.563643 8.233910 9.337640 44 H 7.101283 8.264535 3.740179 4.576371 6.584162 45 H 7.984620 6.762893 7.384468 9.194493 11.159270 46 H 5.409886 4.812756 4.422568 5.913478 9.450823 47 H 9.684522 8.516955 8.763522 10.624101 13.250551 48 H 7.715674 7.083162 6.482983 7.969883 11.868070 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392201 7.464401 0.000000 44 H 5.476644 4.155445 9.289773 0.000000 45 H 11.552511 9.163637 2.249081 10.215537 0.000000 46 H 8.370981 8.092526 4.774354 7.764047 4.281443 47 H 13.082159 11.136251 4.693235 11.498769 2.449257 48 H 10.394276 10.294813 6.323544 9.404077 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252709368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854500445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3567 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000672 -0.000003326 -0.000002058 2 9 0.000000397 -0.000003531 -0.000000931 3 9 0.000000174 -0.000000194 -0.000000691 4 8 -0.000000215 0.000001402 0.000000616 5 7 -0.000000776 -0.000001785 0.000003119 6 7 0.000000282 0.000000167 -0.000001426 7 7 -0.000000852 -0.000000244 0.000003978 8 7 -0.000001117 -0.000002446 0.000005286 9 7 -0.000000430 0.000005189 0.000000600 10 6 0.000000011 -0.000000336 0.000000010 11 6 0.000000480 -0.000000678 -0.000001948 12 6 -0.000000213 -0.000001919 0.000001353 13 6 0.000000049 -0.000000317 -0.000000148 14 6 0.000000712 0.000001042 -0.000003199 15 6 0.000000529 -0.000001037 -0.000001774 16 6 0.000000218 -0.000001894 -0.000000672 17 6 -0.000000059 0.000001352 0.000000092 18 6 0.000000277 -0.000000610 -0.000001365 19 6 0.000000334 -0.000001902 -0.000000813 20 6 -0.000000075 0.000001410 -0.000000107 21 6 -0.000000694 -0.000003055 0.000003660 22 6 0.000000497 -0.000002504 -0.000001569 23 6 0.000000126 -0.000000240 -0.000000467 24 6 0.000000218 0.000000634 -0.000000952 25 6 -0.000001209 -0.000000600 0.000005200 26 6 0.000000268 -0.000000043 -0.000000922 27 6 0.000000008 0.000002512 -0.000000542 28 6 0.000000093 0.000001141 -0.000000620 29 6 -0.000000109 0.000003685 -0.000000069 30 6 -0.000000137 0.000003007 -0.000000177 31 6 -0.000000310 0.000004218 0.000000284 32 1 0.000000687 -0.000001905 -0.000002474 33 1 -0.000000314 -0.000001671 0.000001681 34 1 -0.000000008 -0.000003275 0.000000754 35 1 0.000000508 0.000002252 -0.000002655 36 1 0.000000722 0.000001327 -0.000003312 37 1 0.000001046 0.000000734 -0.000004560 38 1 -0.000000532 0.000001456 0.000001920 39 1 -0.000000221 0.000002611 0.000000398 40 1 0.000000446 -0.000003177 -0.000001165 41 1 -0.000000171 0.000002699 0.000000113 42 1 -0.000000484 -0.000004375 0.000003027 43 1 0.000000579 -0.000003421 -0.000001667 44 1 -0.000001527 0.000000401 0.000006295 45 1 0.000000384 -0.000001495 -0.000001302 46 1 -0.000000052 0.000003014 -0.000000455 47 1 0.000000113 0.000000595 -0.000000602 48 1 -0.000000324 0.000005132 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000023 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= -1.36D-11 DEPred=-2.80D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-7.12766212D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.225803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570492 2.601819 2 9 0 -3.556457 -0.945770 1.733653 3 9 0 -6.924673 -0.955659 -1.506396 4 8 0 -0.782369 0.315561 -1.214377 5 7 0 -2.183201 1.986167 0.810112 6 7 0 1.563179 -1.044154 0.236809 7 7 0 -1.974633 2.727575 -0.298767 8 7 0 -3.796993 3.457327 0.804359 9 7 0 8.658717 0.774840 -1.744835 10 6 0 -1.502787 -0.184656 -0.115627 11 6 0 -0.864154 -1.546696 0.272596 12 6 0 -1.375825 0.813211 1.055001 13 6 0 -2.968341 -0.395535 -0.486549 14 6 0 -0.773668 -2.474237 -0.935805 15 6 0 0.491476 -1.365338 0.888587 16 6 0 -3.929330 -0.768462 0.445783 17 6 0 -3.407584 -0.220026 -1.795905 18 6 0 2.655858 -0.935366 1.065362 19 6 0 -5.260857 -0.963164 0.138685 20 6 0 -4.734910 -0.405250 -2.157414 21 6 0 -3.278579 2.424584 1.443644 22 6 0 2.396177 -1.184049 2.385797 23 6 0 -5.638402 -0.773936 -1.178612 24 6 0 3.952389 -0.572936 0.483672 25 6 0 -2.967425 3.596914 -0.254011 26 6 0 5.120582 -0.540724 1.252549 27 6 0 4.028802 -0.250323 -0.875048 28 6 0 6.331268 -0.193743 0.685555 29 6 0 5.234928 0.097334 -1.453373 30 6 0 6.394928 0.127947 -0.674333 31 6 0 7.643820 0.485018 -1.264971 32 1 0 -1.519381 -1.987157 1.024905 33 1 0 -0.332478 1.112531 1.137394 34 1 0 -1.699295 0.378644 1.995725 35 1 0 -0.097707 -2.051110 -1.674391 36 1 0 -1.754206 -2.608764 -1.389384 37 1 0 -0.395083 -3.448607 -0.632414 38 1 0 -1.020624 1.253177 -1.304459 39 1 0 -2.679143 0.062841 -2.540883 40 1 0 -5.972218 -1.247840 0.898216 41 1 0 -5.068743 -0.268225 -3.174905 42 1 0 -3.646991 1.972226 2.349101 43 1 0 3.070681 -1.162157 3.224195 44 1 0 -3.088529 4.355639 -1.008754 45 1 0 5.089007 -0.794008 2.302692 46 1 0 3.126130 -0.275745 -1.466826 47 1 0 7.228936 -0.172598 1.286124 48 1 0 5.285638 0.346008 -2.503513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522094 4.239977 6.279265 0.000000 5 N 4.942327 3.366752 6.041697 2.975199 0.000000 6 N 2.557715 5.334876 8.665462 3.075120 4.852513 7 N 5.854566 4.486241 6.287087 2.842120 1.350110 8 N 7.009096 4.506518 5.881872 4.799370 2.183728 9 N 9.329630 12.816819 15.680992 9.467123 11.204563 10 C 3.788353 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544988 2.882662 6.362340 2.397899 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823168 14 C 3.953966 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288663 16 C 5.208517 1.352435 3.580241 3.719489 3.281720 17 C 6.196502 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919724 4.310851 5.658356 19 C 6.518450 2.334352 2.339793 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586535 21 C 5.786231 3.394202 5.781243 4.212377 1.339189 22 C 1.710787 5.992990 10.103444 5.031226 5.788243 23 C 7.460360 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064236 5.107909 6.655902 25 C 6.973526 4.993370 6.160697 4.057591 2.083716 26 C 4.694500 8.699801 12.364146 6.454748 7.741200 27 C 4.962214 8.051405 10.994303 4.856206 6.814002 28 C 6.065376 9.971518 13.457531 7.380580 8.789977 29 C 6.276755 9.409233 12.205224 6.025994 7.982462 30 C 6.749416 10.294724 13.389484 7.200030 8.901733 31 C 8.172472 11.682685 14.641544 8.428044 10.155282 32 H 2.789562 2.395098 6.057116 3.295463 4.034117 33 H 3.240563 3.871197 7.397571 2.523567 2.072565 34 H 3.183481 2.296041 6.430380 3.339085 2.055231 35 H 4.384619 4.979910 6.916335 2.506293 5.178962 36 H 4.821523 3.970771 5.429565 3.086547 5.112261 37 H 3.909519 4.675121 7.043733 3.828529 5.900425 38 H 5.132723 4.527244 6.306942 0.971598 2.521957 39 H 6.389898 4.478686 4.486872 2.328356 3.895421 40 H 6.936101 2.573927 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749471 5.411931 42 H 5.647354 2.983567 5.846415 4.863021 2.123997 43 H 2.443170 6.796139 11.060209 6.060575 6.583542 44 H 7.927231 5.987043 6.570657 4.656488 3.121264 45 H 4.424294 8.665500 12.604118 6.933540 7.927306 46 H 4.889414 7.439689 10.073851 3.961027 6.204005 47 H 6.763421 10.822328 14.447698 8.406652 9.668255 48 H 7.096963 9.889636 12.319913 6.203507 8.333893 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022598 2.251759 0.000000 9 N 7.588300 10.907448 12.993800 0.000000 10 C 3.203607 2.955887 4.401567 10.335914 0.000000 11 C 2.479068 4.452978 5.824479 10.007228 1.553616 12 C 3.571693 2.419927 3.593915 10.417897 1.543447 13 C 4.634505 3.282763 4.147005 11.753363 1.526402 14 C 2.980104 5.376521 6.881287 10.009041 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503393 4.073999 4.243039 12.870101 2.558148 17 C 5.433195 3.603210 4.520613 12.107353 2.540244 18 C 1.375602 6.059657 7.810452 6.845168 4.387782 19 C 6.825222 4.961066 4.703908 14.153545 3.846275 20 C 6.768045 4.570371 4.956944 13.451843 3.829383 21 C 6.077106 2.197288 1.320604 12.465436 3.520354 22 C 2.309027 6.450711 7.899283 7.753630 4.738970 23 C 7.344331 5.143724 5.022603 14.391904 4.310510 24 C 2.447716 6.828996 8.740640 5.378872 5.501715 25 C 6.504367 1.320374 1.351967 12.056278 4.057657 26 C 3.733669 7.964323 9.783068 4.820105 6.772570 27 C 2.818810 6.726159 8.821006 4.821162 5.583862 28 C 4.864077 8.859514 10.766898 3.501709 7.874922 29 C 4.200173 7.760739 9.897601 3.502327 6.875020 30 C 5.054680 8.772040 10.823426 2.586346 7.923622 31 C 6.447317 9.923571 12.000373 1.159432 9.242829 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009296 2.714332 4.196646 9.447903 2.149972 34 H 3.970123 3.295145 3.911263 11.019854 2.194021 35 H 2.724921 5.315169 7.083205 9.201408 2.808496 36 H 4.012176 5.451106 6.766310 10.954638 2.749904 37 H 3.220518 6.383692 7.831299 10.052178 3.485320 38 H 3.785403 2.023710 4.124757 9.701154 1.926958 39 H 5.190213 3.553059 4.895178 11.388051 2.706831 40 H 7.567111 5.763452 5.184497 15.004706 4.704684 41 H 7.498283 5.178851 5.597466 13.841107 4.699171 42 H 6.380141 3.221573 2.148080 13.023997 3.914669 43 H 3.348277 7.279868 8.623235 7.724595 5.746872 44 H 7.235162 2.096529 2.143890 12.302915 4.891475 45 H 4.094131 8.310485 9.963927 5.620194 7.047789 46 H 2.436317 6.033413 8.186802 5.638310 4.822956 47 H 5.827647 9.778986 11.618070 3.482617 8.843531 48 H 4.826863 7.952629 10.154629 3.483842 7.215699 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394553 5.859306 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431467 5.994564 5.374468 22 C 3.902165 4.470802 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535132 6.990659 5.288239 3.573483 25 C 5.581916 3.463482 3.999215 6.491246 6.155767 26 C 6.147305 6.638936 8.275036 6.577959 4.716045 27 C 5.190249 5.836625 7.009424 5.292750 4.106865 28 C 7.333152 7.781371 9.375355 7.636071 5.959617 29 C 6.548329 7.106791 8.274739 6.556225 5.488582 30 C 7.509685 7.990293 9.379771 7.630760 6.286761 31 C 8.881306 9.319012 10.677044 8.928585 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756031 6.230379 5.513560 43 H 4.933836 5.327185 7.129315 5.814308 3.485492 44 H 6.436400 4.443110 4.781296 7.211872 7.010414 45 H 6.334663 6.777459 8.535778 6.905215 4.843904 46 H 4.534674 5.273806 6.173967 4.508189 3.698187 47 H 8.271244 8.664130 10.352610 8.618363 6.853761 48 H 7.007784 7.566795 8.529138 6.864887 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742692 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408041 4.183931 6.830074 4.136324 4.805880 22 C 6.629360 7.218007 1.368512 7.983011 8.491154 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712991 1.466531 9.227957 9.081444 25 C 4.524542 4.140073 7.341909 5.119408 4.771190 26 C 9.088655 9.062314 2.503128 10.449565 10.429618 27 C 8.083621 7.493246 2.473753 9.371956 8.858392 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398938 8.655118 3.749947 10.668684 10.007294 30 C 10.423460 9.872601 4.258852 11.734941 11.240868 31 C 11.765870 11.086592 5.685746 13.061323 12.442748 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704456 34 H 2.948089 4.201561 4.643227 4.234827 5.203654 35 H 4.563076 3.784564 4.041442 5.579336 4.944271 36 H 3.389058 2.933426 5.317396 4.164084 3.785491 37 H 4.564711 4.566466 4.301984 5.517951 5.515591 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348687 4.695142 7.058894 4.013354 5.210052 43 H 7.541533 8.249663 2.209994 8.886759 9.511145 44 H 5.392498 4.653827 8.080512 5.858778 5.166823 45 H 9.207560 9.450927 2.733346 10.575028 10.795973 46 H 7.326688 6.542233 2.658615 8.566899 7.892378 47 H 11.205718 11.074146 4.641508 12.567280 12.451734 48 H 9.739405 8.740321 4.614600 10.950967 10.054628 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761881 8.799299 0.000000 24 C 7.886291 2.532456 9.735854 0.000000 25 C 2.086434 7.654700 5.205125 8.112685 0.000000 26 C 8.909292 3.020017 11.032709 1.398887 9.208997 27 C 8.119685 3.764362 9.686132 1.398585 8.008378 28 C 9.988969 4.399599 12.127850 2.417356 10.085513 29 C 9.289166 4.943651 10.911641 2.417915 8.998007 30 C 10.165486 5.203435 12.077612 2.792527 9.993201 31 C 11.419164 6.606940 13.342033 4.219441 11.104254 32 H 4.767974 4.222393 4.826357 5.677431 5.908833 33 H 3.239565 3.778671 6.088962 4.650618 3.879576 34 H 2.642878 4.400802 5.188585 5.927339 4.126346 35 H 6.314422 4.843179 5.707563 4.821360 6.492529 36 H 5.973638 5.788566 4.300930 6.341780 6.424283 37 H 6.864324 4.693502 5.911395 5.330633 7.509960 38 H 3.744679 5.588613 5.044689 5.591330 3.222821 39 H 4.670504 7.182325 3.363508 7.316377 4.219308 40 H 4.586925 8.499824 2.156208 9.956163 5.816188 41 H 5.637987 9.353351 2.136689 9.739551 5.280762 42 H 1.077129 6.817866 4.894065 8.228503 3.142867 43 H 7.506543 1.076265 9.766450 2.938547 8.438330 44 H 3.127194 8.502536 5.730902 8.723114 1.077017 45 H 9.006320 2.722200 11.278173 2.156295 9.524864 46 H 7.535443 4.024991 8.783409 2.139035 7.321189 47 H 10.824880 5.058445 13.115064 3.397051 10.979390 48 H 9.656414 5.881786 11.060934 3.397835 9.151049 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116269 8.060036 7.490505 8.366442 33 H 5.699332 4.992801 6.805588 6.224044 7.036317 34 H 6.921580 6.438015 8.156845 7.749766 8.526928 35 H 6.170801 4.572730 7.095836 5.753404 6.921179 36 H 7.649792 6.266576 8.689799 7.495003 8.626081 37 H 6.513941 5.464307 7.587818 6.704081 7.674486 38 H 6.889905 5.285982 7.752681 6.363182 7.526860 39 H 8.694259 6.918787 9.574093 7.988517 9.264287 40 H 11.120962 10.205876 12.350390 11.529944 12.542408 41 H 11.113008 9.383762 12.036152 10.452892 11.739913 42 H 9.186277 8.616998 10.345263 9.841876 10.648129 43 H 2.911299 4.307347 4.244284 5.305651 5.283324 44 H 9.822289 8.478747 10.597175 9.360063 10.388511 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353830 3.321063 0.000000 34 H 9.896325 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515151 1.770931 37 H 8.972039 2.479231 4.892864 4.822441 1.768374 38 H 8.698518 4.021748 2.540861 3.480893 3.450643 39 H 10.410080 4.273451 4.487583 4.651950 3.447232 40 H 13.895275 4.515573 6.118433 4.701898 6.463237 41 H 12.877285 5.761172 6.552451 6.205403 5.490120 42 H 11.948042 4.685823 3.632258 2.541240 6.706202 43 H 6.616601 5.156178 4.594610 5.160996 5.901277 44 H 11.411865 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835725 5.863900 6.895679 6.655787 46 H 4.585742 5.542420 4.546564 5.975132 3.686208 47 H 2.666960 8.938339 7.671288 8.973333 8.122386 48 H 2.667271 8.012594 6.738471 8.308639 5.950968 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052693 4.603200 2.386698 0.000000 40 H 4.987670 6.187943 5.968680 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208412 6.989261 4.556680 5.338016 4.228543 43 H 6.830617 5.666817 6.563637 8.233907 9.337642 44 H 7.101282 8.264535 3.740179 4.576366 6.584161 45 H 7.984631 6.762913 7.384450 9.194486 11.159266 46 H 5.409867 4.812716 4.422616 5.913496 9.450837 47 H 9.684528 8.516965 8.763515 10.624097 13.250550 48 H 7.715657 7.083128 6.483026 7.969901 11.868084 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392200 7.464400 0.000000 44 H 5.476639 4.155445 9.289768 0.000000 45 H 11.552506 9.163617 2.249076 10.215509 0.000000 46 H 8.370993 8.092579 4.774357 7.764118 4.281443 47 H 13.082156 11.136246 4.693232 11.498759 2.449256 48 H 10.394289 10.294867 6.323546 9.404153 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9248809306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8850600371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 440. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000633 -0.000003307 -0.000002144 2 9 0.000000423 -0.000003551 -0.000000857 3 9 0.000000142 -0.000000200 -0.000000687 4 8 -0.000000179 0.000001396 0.000000615 5 7 -0.000000418 -0.000001831 0.000002858 6 7 0.000000384 0.000000196 -0.000001365 7 7 -0.000001137 -0.000000193 0.000004069 8 7 -0.000001102 -0.000002159 0.000004926 9 7 -0.000000360 0.000005235 0.000000573 10 6 -0.000000003 -0.000000363 -0.000000002 11 6 0.000000531 -0.000000643 -0.000001936 12 6 -0.000000210 -0.000001900 0.000001368 13 6 0.000000096 -0.000000287 -0.000000317 14 6 0.000000695 0.000001024 -0.000003173 15 6 0.000000360 -0.000001100 -0.000001716 16 6 0.000000345 -0.000001886 -0.000000604 17 6 -0.000000125 0.000001334 0.000000067 18 6 0.000000479 -0.000000559 -0.000001294 19 6 0.000000155 -0.000001926 -0.000000831 20 6 -0.000000011 0.000001405 -0.000000050 21 6 -0.000000728 -0.000003071 0.000003723 22 6 0.000000560 -0.000002489 -0.000001748 23 6 0.000000196 -0.000000195 -0.000000607 24 6 0.000000157 0.000000608 -0.000000903 25 6 -0.000001162 -0.000000688 0.000005357 26 6 0.000000179 -0.000000061 -0.000001041 27 6 -0.000000053 0.000002485 -0.000000357 28 6 0.000000046 0.000001095 -0.000000555 29 6 -0.000000191 0.000003711 -0.000000124 30 6 -0.000000072 0.000003002 -0.000000069 31 6 -0.000000307 0.000004194 0.000000259 32 1 0.000000664 -0.000001892 -0.000002469 33 1 -0.000000315 -0.000001680 0.000001678 34 1 -0.000000033 -0.000003293 0.000000823 35 1 0.000000522 0.000002268 -0.000002676 36 1 0.000000713 0.000001323 -0.000003322 37 1 0.000001050 0.000000727 -0.000004563 38 1 -0.000000542 0.000001449 0.000001926 39 1 -0.000000257 0.000002588 0.000000437 40 1 0.000000427 -0.000003182 -0.000001126 41 1 -0.000000164 0.000002688 0.000000156 42 1 -0.000000567 -0.000004461 0.000003216 43 1 0.000000569 -0.000003421 -0.000001683 44 1 -0.000001527 0.000000337 0.000006364 45 1 0.000000393 -0.000001518 -0.000001318 46 1 -0.000000050 0.000003041 -0.000000477 47 1 0.000000112 0.000000577 -0.000000623 48 1 -0.000000320 0.000005172 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001891 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 0.000000040 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= 7.28D-12 DEPred=-4.23D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.35476155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07475 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 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2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 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-0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.462874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570516 2.601824 2 9 0 -3.556454 -0.945748 1.733662 3 9 0 -6.924678 -0.955653 -1.506379 4 8 0 -0.782366 0.315535 -1.214389 5 7 0 -2.183180 1.986170 0.810088 6 7 0 1.563174 -1.044159 0.236817 7 7 0 -1.974613 2.727565 -0.298799 8 7 0 -3.796960 3.457344 0.804329 9 7 0 8.658694 0.774898 -1.744825 10 6 0 -1.502784 -0.184667 -0.115632 11 6 0 -0.864158 -1.546707 0.272603 12 6 0 -1.375813 0.813210 1.054986 13 6 0 -2.968340 -0.395541 -0.486549 14 6 0 -0.773676 -2.474259 -0.935790 15 6 0 0.491471 -1.365350 0.888593 16 6 0 -3.929329 -0.768452 0.445791 17 6 0 -3.407586 -0.220046 -1.795905 18 6 0 2.655853 -0.935377 1.065368 19 6 0 -5.260858 -0.963149 0.138699 20 6 0 -4.734913 -0.405266 -2.157409 21 6 0 -3.278552 2.424603 1.443621 22 6 0 2.396176 -1.184070 2.385802 23 6 0 -5.638405 -0.773934 -1.178600 24 6 0 3.952382 -0.572936 0.483678 25 6 0 -2.967396 3.596913 -0.254047 26 6 0 5.120586 -0.540784 1.252539 27 6 0 4.028778 -0.250251 -0.875025 28 6 0 6.331269 -0.193789 0.685546 29 6 0 5.234900 0.097422 -1.453350 30 6 0 6.394912 0.127975 -0.674325 31 6 0 7.643800 0.485062 -1.264963 32 1 0 -1.519388 -1.987158 1.024915 33 1 0 -0.332463 1.112523 1.137373 34 1 0 -1.699283 0.378655 1.995715 35 1 0 -0.097713 -2.051141 -1.674379 36 1 0 -1.754215 -2.608786 -1.389368 37 1 0 -0.395096 -3.448628 -0.632390 38 1 0 -1.020617 1.253151 -1.304480 39 1 0 -2.679145 0.062808 -2.540888 40 1 0 -5.972219 -1.247812 0.898234 41 1 0 -5.068748 -0.268252 -3.174900 42 1 0 -3.646964 1.972257 2.349084 43 1 0 3.070681 -1.162180 3.224199 44 1 0 -3.088497 4.355632 -1.008796 45 1 0 5.089024 -0.794130 2.302668 46 1 0 3.126096 -0.275627 -1.466791 47 1 0 7.228946 -0.172691 1.286102 48 1 0 5.285597 0.346154 -2.503476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522106 4.239976 6.279265 0.000000 5 N 4.942345 3.366750 6.041700 2.975199 0.000000 6 N 2.557714 5.334868 8.665459 3.075113 4.852495 7 N 5.854585 4.486240 6.287090 2.842120 1.350110 8 N 7.009112 4.506520 5.881882 4.799371 2.183729 9 N 9.329629 12.816798 15.680980 9.467100 11.204508 10 C 3.788362 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545004 2.882660 6.362340 2.397900 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953959 4.148032 6.361333 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978350 4.288661 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196506 3.606473 3.604841 2.741676 3.627362 18 C 2.533882 6.248158 9.919722 4.310850 5.658344 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350030 4.101380 2.349859 4.126920 4.586539 21 C 5.786247 3.394203 5.781251 4.212378 1.339189 22 C 1.710787 5.992986 10.103443 5.031234 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621290 11.064232 5.107900 6.655876 25 C 6.973544 4.993370 6.160704 4.057593 2.083716 26 C 4.694502 8.699799 12.364147 6.454755 7.741206 27 C 4.962211 8.051379 10.994289 4.856170 6.813928 28 C 6.065377 9.971512 13.457529 7.380580 8.789970 29 C 6.276753 9.409206 12.205209 6.025958 7.982383 30 C 6.749415 10.294706 13.389475 7.200012 8.901688 31 C 8.172471 11.682665 14.641533 8.428023 10.155231 32 H 2.789560 2.395098 6.057112 3.295463 4.034118 33 H 3.240582 3.871195 7.397572 2.523566 2.072565 34 H 3.183495 2.296039 6.430380 3.339085 2.055231 35 H 4.384613 4.979912 6.916341 2.506291 5.178961 36 H 4.821517 3.970778 5.429570 3.086545 5.112263 37 H 3.909505 4.675125 7.043736 3.828528 5.900426 38 H 5.132738 4.527242 6.306941 0.971598 2.521957 39 H 6.389904 4.478686 4.486872 2.328356 3.895426 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297626 5.180735 2.588621 4.749472 5.411935 42 H 5.647367 2.983570 5.846423 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060583 6.583548 44 H 7.927250 5.987043 6.570664 4.656489 3.121263 45 H 4.424296 8.665508 12.604124 6.933560 7.927346 46 H 4.889410 7.439652 10.073830 3.960966 6.203895 47 H 6.763423 10.822328 14.447700 8.406660 9.668267 48 H 7.096960 9.889601 12.319891 6.203455 8.333787 6 7 8 9 10 6 N 0.000000 7 N 5.198916 0.000000 8 N 7.022580 2.251759 0.000000 9 N 7.588299 10.907388 12.993730 0.000000 10 C 3.203599 2.955888 4.401570 10.335893 0.000000 11 C 2.479067 4.452978 5.824481 10.007226 1.553615 12 C 3.571675 2.419928 3.593915 10.417856 1.543447 13 C 4.634499 3.282764 4.147012 11.753345 1.526402 14 C 2.980110 5.376521 6.881291 10.009054 2.538993 15 C 1.294806 4.923761 6.454155 8.844155 2.525774 16 C 5.503387 4.073999 4.243044 12.870083 2.558147 17 C 5.433191 3.603214 4.520623 12.107337 2.540244 18 C 1.375602 6.059647 7.810438 6.845168 4.387778 19 C 6.825218 4.961067 4.703915 14.153529 3.846275 20 C 6.768042 4.570375 4.956956 13.451830 3.829383 21 C 6.077088 2.197288 1.320604 12.465374 3.520356 22 C 2.309027 6.450719 7.899286 7.753629 4.738973 23 C 7.344328 5.143726 5.022613 14.391891 4.310510 24 C 2.447715 6.828971 8.740610 5.378871 5.501705 25 C 6.504350 1.320374 1.351967 12.056209 4.057659 26 C 3.733666 7.964334 9.783075 4.820105 6.772574 27 C 2.818810 6.726078 8.820922 4.821162 5.583830 28 C 4.864074 8.859510 10.766889 3.501709 7.874920 29 C 4.200172 7.760652 9.897509 3.502327 6.874988 30 C 5.054679 8.771992 10.823372 2.586346 7.923604 31 C 6.447316 9.923516 12.000309 1.159432 9.242809 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009273 2.714333 4.196646 9.447855 2.149971 34 H 3.970107 3.295146 3.911263 11.019816 2.194021 35 H 2.724927 5.315168 7.083208 9.201419 2.808495 36 H 4.012181 5.451106 6.766317 10.954649 2.749904 37 H 3.220530 6.383692 7.831303 10.052203 3.485320 38 H 3.785393 2.023710 4.124758 9.701118 1.926958 39 H 5.190211 3.553064 4.895188 11.388037 2.706832 40 H 7.567106 5.763452 5.184503 15.004691 4.704684 41 H 7.498282 5.178856 5.597479 13.841096 4.699171 42 H 6.380123 3.221573 2.148081 13.023938 3.914671 43 H 3.348277 7.279878 8.623240 7.724595 5.746876 44 H 7.235146 2.096529 2.143890 12.302840 4.891477 45 H 4.094127 8.310531 9.963973 5.620195 7.047805 46 H 2.436318 6.033291 8.186682 5.638310 4.822908 47 H 5.827644 9.779002 11.618083 3.482617 8.843535 48 H 4.826863 7.952507 10.154503 3.483842 7.215656 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482838 17 C 3.536634 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394542 5.859302 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792899 2.523498 3.431472 5.994568 5.374465 22 C 3.902165 4.470805 6.135977 4.769226 2.429485 23 C 5.049415 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535111 6.990651 5.288245 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147302 6.638940 8.275038 6.577951 4.716044 27 C 5.190248 5.836565 7.009400 5.292775 4.106864 28 C 7.333149 7.781365 9.375353 7.636067 5.959616 29 C 6.548327 7.106731 8.274713 6.556249 5.488581 30 C 7.509683 7.990259 9.379756 7.630770 6.286760 31 C 8.881304 9.318973 10.677028 8.928597 7.695300 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520292 1.086954 2.717771 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753730 3.735308 39 H 3.714895 3.897704 2.124624 3.555820 4.884034 40 H 5.154904 5.039776 3.415740 5.647359 6.464766 41 H 5.585544 5.718328 3.413964 5.322380 6.973639 42 H 4.943570 2.859407 3.756037 6.230384 5.513556 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436402 4.443111 4.781300 7.211874 7.010413 45 H 6.334660 6.777489 8.535790 6.905193 4.843902 46 H 4.534673 5.273719 6.173930 4.508233 3.698185 47 H 8.271242 8.664138 10.352613 8.618351 6.853759 48 H 7.007783 7.566715 8.529103 6.864922 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742691 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408046 4.183939 6.830059 4.136329 4.805888 22 C 6.629358 7.218010 1.368512 7.983010 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884226 7.712986 1.466531 9.227950 9.081440 25 C 4.524544 4.140081 7.341897 5.119412 4.771200 26 C 9.088655 9.062318 2.503127 10.449566 10.429621 27 C 8.083598 7.493226 2.473752 9.371936 8.858376 28 C 10.279474 10.050054 3.768673 11.630493 11.427489 29 C 9.398913 8.655096 3.749946 10.668663 10.007276 30 C 10.423445 9.872590 4.258851 11.734928 11.240858 31 C 11.765853 11.086578 5.685746 13.061309 12.442736 32 H 2.761964 3.826879 4.305871 3.979016 4.792616 33 H 4.117499 4.453789 3.623413 5.440114 5.704458 34 H 2.948088 4.201562 4.643215 4.234827 5.203655 35 H 4.563080 3.784566 4.041444 5.579341 4.944274 36 H 3.389064 2.933426 5.317399 4.164091 3.785492 37 H 4.564715 4.566466 4.301989 5.517955 5.515591 38 H 3.951067 2.847705 4.891040 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348693 4.695150 7.058879 4.013361 5.210061 43 H 7.541532 8.249667 2.209993 8.886758 9.511147 44 H 5.392500 4.653836 8.080501 5.858782 5.166832 45 H 9.207570 9.450939 2.733346 10.575036 10.795982 46 H 7.326654 6.542201 2.658614 8.566871 7.892352 47 H 11.205720 11.074151 4.641507 12.567281 12.451738 48 H 9.739373 8.740290 4.614599 10.950940 10.054602 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761889 8.799299 0.000000 24 C 7.886262 2.532456 9.735849 0.000000 25 C 2.086434 7.654705 5.205131 8.112657 0.000000 26 C 8.909296 3.020019 11.032710 1.398886 9.209007 27 C 8.119608 3.764360 9.686115 1.398585 8.008292 28 C 9.988959 4.399600 12.127848 2.417355 10.085506 29 C 9.289084 4.943649 10.911623 2.417915 8.997913 30 C 10.165437 5.203435 12.077601 2.792527 9.993147 31 C 11.419108 6.606939 13.342020 4.219440 11.104191 32 H 4.767977 4.222393 4.826354 5.677431 5.908834 33 H 3.239565 3.778676 6.088963 4.650590 3.879576 34 H 2.642877 4.400803 5.188585 5.927318 4.126346 35 H 6.314424 4.843177 5.707567 4.821366 6.492530 36 H 5.973645 5.788563 4.300935 6.341785 6.424287 37 H 6.864327 4.693496 5.911398 5.330645 7.509962 38 H 3.744680 5.588623 5.044688 5.591317 3.222822 39 H 4.670512 7.182330 3.363508 7.316373 4.219317 40 H 4.586929 8.499821 2.156208 9.956155 5.816191 41 H 5.637996 9.353353 2.136689 9.739549 5.280773 42 H 1.077129 6.817865 4.894074 8.228475 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438337 44 H 3.127194 8.502543 5.730909 8.723086 1.077017 45 H 9.006361 2.722204 11.278181 2.156294 9.524913 46 H 7.535334 4.024987 8.783384 2.139035 7.321063 47 H 10.824891 5.058448 13.115066 3.397051 10.979407 48 H 9.656303 5.881784 11.060909 3.397835 9.150916 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366443 33 H 5.699337 4.992727 6.805581 6.223971 7.036275 34 H 6.921582 6.437962 8.156838 7.749713 8.526896 35 H 6.170792 4.572756 7.095831 5.753429 6.921188 36 H 7.649784 6.266597 8.689794 7.495024 8.626090 37 H 6.513929 5.464353 7.587814 6.704126 7.674507 38 H 6.889915 5.285928 7.752681 6.363126 7.526832 39 H 8.694264 6.918767 9.574094 7.988495 9.264277 40 H 11.120960 10.205857 12.350385 11.529923 12.542395 41 H 11.113012 9.383748 12.036153 10.452876 11.739905 42 H 9.186279 8.616927 10.345252 9.841800 10.648082 43 H 2.911303 4.307343 4.244287 5.305648 5.283323 44 H 9.822300 8.478658 10.597170 9.359964 10.388455 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353784 3.321063 0.000000 34 H 9.896290 2.563569 1.772995 0.000000 35 H 8.156652 3.051466 4.239084 4.683859 0.000000 36 H 9.894951 2.504063 4.717408 4.515153 1.770931 37 H 8.972063 2.479232 4.892861 4.822441 1.768374 38 H 8.698486 4.021748 2.540862 3.480894 3.450641 39 H 10.410067 4.273447 4.487585 4.651952 3.447232 40 H 13.895260 4.515571 6.118433 4.701898 6.463243 41 H 12.877276 5.761167 6.552452 6.205404 5.490123 42 H 11.947989 4.685826 3.632258 2.541239 6.706204 43 H 6.616600 5.156178 4.594617 5.160998 5.901274 44 H 11.411798 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835721 5.863938 6.895706 6.655766 46 H 4.585743 5.542423 4.546456 5.975058 3.686256 47 H 2.666960 8.938337 7.671298 8.973339 8.122374 48 H 2.667270 8.012597 6.738376 8.308570 5.951004 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052688 4.603197 2.386700 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208420 6.989266 4.556681 5.338024 4.228549 43 H 6.830614 5.666810 6.563648 8.233913 9.337638 44 H 7.101286 8.264537 3.740180 4.576376 6.584163 45 H 7.984611 6.762876 7.384483 9.194500 11.159272 46 H 5.409903 4.812790 4.422526 5.913463 9.450811 47 H 9.684517 8.516948 8.763529 10.624104 13.250551 48 H 7.715689 7.083192 6.482945 7.969869 11.868058 41 42 43 44 45 41 H 0.000000 42 H 6.128275 0.000000 43 H 10.392203 7.464400 0.000000 44 H 5.476651 4.155445 9.289777 0.000000 45 H 11.552516 9.163653 2.249086 10.215561 0.000000 46 H 8.370971 8.092479 4.774351 7.763986 4.281442 47 H 13.082161 11.136254 4.693238 11.498778 2.449257 48 H 10.394266 10.294766 6.323542 9.404012 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898399 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256006387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857797487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2780 2556. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000702 -0.000003356 -0.000001984 2 9 0.000000358 -0.000003521 -0.000000953 3 9 0.000000216 -0.000000191 -0.000000673 4 8 -0.000000301 0.000001453 0.000000639 5 7 -0.000000774 -0.000001830 0.000003083 6 7 0.000000278 0.000000175 -0.000001465 7 7 -0.000000748 -0.000000268 0.000003989 8 7 -0.000001125 -0.000002498 0.000005371 9 7 -0.000000431 0.000005178 0.000000591 10 6 0.000000042 -0.000000293 -0.000000010 11 6 0.000000463 -0.000000681 -0.000001885 12 6 -0.000000259 -0.000001886 0.000001323 13 6 0.000000036 -0.000000302 -0.000000100 14 6 0.000000721 0.000001031 -0.000003236 15 6 0.000000570 -0.000001030 -0.000001794 16 6 0.000000149 -0.000001900 -0.000000658 17 6 -0.000000060 0.000001356 0.000000087 18 6 0.000000230 -0.000000658 -0.000001345 19 6 0.000000436 -0.000001889 -0.000000774 20 6 -0.000000080 0.000001416 -0.000000107 21 6 -0.000000746 -0.000003032 0.000003688 22 6 0.000000473 -0.000002479 -0.000001569 23 6 0.000000064 -0.000000250 -0.000000490 24 6 0.000000225 0.000000627 -0.000000932 25 6 -0.000001246 -0.000000624 0.000005165 26 6 0.000000275 -0.000000043 -0.000000894 27 6 0.000000023 0.000002529 -0.000000627 28 6 0.000000107 0.000001129 -0.000000562 29 6 -0.000000155 0.000003677 -0.000000086 30 6 -0.000000146 0.000003006 -0.000000222 31 6 -0.000000289 0.000004244 0.000000296 32 1 0.000000722 -0.000001926 -0.000002494 33 1 -0.000000320 -0.000001656 0.000001694 34 1 0.000000009 -0.000003295 0.000000716 35 1 0.000000514 0.000002244 -0.000002656 36 1 0.000000727 0.000001335 -0.000003302 37 1 0.000001041 0.000000741 -0.000004552 38 1 -0.000000514 0.000001441 0.000001925 39 1 -0.000000203 0.000002621 0.000000387 40 1 0.000000445 -0.000003177 -0.000001176 41 1 -0.000000174 0.000002701 0.000000095 42 1 -0.000000449 -0.000004361 0.000002978 43 1 0.000000566 -0.000003421 -0.000001665 44 1 -0.000001519 0.000000411 0.000006277 45 1 0.000000389 -0.000001486 -0.000001307 46 1 -0.000000037 0.000003013 -0.000000445 47 1 0.000000117 0.000000595 -0.000000596 48 1 -0.000000323 0.000005128 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.82D-11 DEPred=-1.46D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.86640851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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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=-9.518676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570495 2.601821 2 9 0 -3.556457 -0.945765 1.733655 3 9 0 -6.924673 -0.955659 -1.506394 4 8 0 -0.782368 0.315557 -1.214378 5 7 0 -2.183198 1.986168 0.810108 6 7 0 1.563179 -1.044154 0.236811 7 7 0 -1.974630 2.727574 -0.298772 8 7 0 -3.796990 3.457328 0.804352 9 7 0 8.658713 0.774848 -1.744835 10 6 0 -1.502787 -0.184657 -0.115627 11 6 0 -0.864154 -1.546697 0.272598 12 6 0 -1.375823 0.813212 1.054999 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773669 -2.474240 -0.935802 15 6 0 0.491475 -1.365339 0.888589 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407584 -0.220029 -1.795905 18 6 0 2.655858 -0.935368 1.065364 19 6 0 -5.260857 -0.963161 0.138687 20 6 0 -4.734909 -0.405253 -2.157414 21 6 0 -3.278577 2.424586 1.443638 22 6 0 2.396178 -1.184052 2.385799 23 6 0 -5.638402 -0.773936 -1.178610 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967422 3.596912 -0.254019 26 6 0 5.120584 -0.540738 1.252547 27 6 0 4.028797 -0.250308 -0.875044 28 6 0 6.331269 -0.193755 0.685553 29 6 0 5.234923 0.097352 -1.453369 30 6 0 6.394926 0.127951 -0.674332 31 6 0 7.643817 0.485024 -1.264971 32 1 0 -1.519382 -1.987157 1.024907 33 1 0 -0.332477 1.112531 1.137391 34 1 0 -1.699294 0.378646 1.995724 35 1 0 -0.097707 -2.051115 -1.674388 36 1 0 -1.754207 -2.608768 -1.389380 37 1 0 -0.395085 -3.448610 -0.632409 38 1 0 -1.020623 1.253173 -1.304462 39 1 0 -2.679143 0.062835 -2.540883 40 1 0 -5.972219 -1.247835 0.898218 41 1 0 -5.068742 -0.268230 -3.174905 42 1 0 -3.646989 1.972231 2.349096 43 1 0 3.070682 -1.162160 3.224197 44 1 0 -3.088525 4.355636 -1.008763 45 1 0 5.089012 -0.794035 2.302686 46 1 0 3.126123 -0.275719 -1.466818 47 1 0 7.228939 -0.172620 1.286118 48 1 0 5.285629 0.346038 -2.503505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942331 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075119 4.852511 7 N 5.854570 4.486241 6.287088 2.842120 1.350110 8 N 7.009099 4.506517 5.881871 4.799369 2.183728 9 N 9.329630 12.816817 15.680989 9.467119 11.204555 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288663 16 C 5.208518 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919723 4.310851 5.658355 19 C 6.518451 2.334352 2.339793 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786235 3.394200 5.781243 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031228 5.788244 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621300 11.064235 5.107908 6.655899 25 C 6.973529 4.993369 6.160696 4.057591 2.083716 26 C 4.694501 8.699802 12.364147 6.454750 7.741204 27 C 4.962213 8.051401 10.994300 4.856199 6.813989 28 C 6.065376 9.971518 13.457531 7.380581 8.789979 29 C 6.276755 9.409229 12.205221 6.025987 7.982448 30 C 6.749416 10.294721 13.389482 7.200027 8.901727 31 C 8.172472 11.682682 14.641541 8.428041 10.155275 32 H 2.789562 2.395098 6.057115 3.295463 4.034117 33 H 3.240566 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916336 2.506293 5.178961 36 H 4.821523 3.970772 5.429565 3.086547 5.112261 37 H 3.909517 4.675122 7.043733 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588621 4.749471 5.411931 42 H 5.647357 2.983566 5.846414 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060576 6.583544 44 H 7.927235 5.987042 6.570656 4.656487 3.121263 45 H 4.424295 8.665504 12.604120 6.933545 7.927317 46 H 4.889414 7.439682 10.073846 3.961015 6.203984 47 H 6.763422 10.822330 14.447699 8.406655 9.668261 48 H 7.096962 9.889630 12.319908 6.203497 8.333873 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588300 10.907439 12.993790 0.000000 10 C 3.203606 2.955887 4.401567 10.335910 0.000000 11 C 2.479067 4.452978 5.824479 10.007228 1.553616 12 C 3.571691 2.419927 3.593915 10.417891 1.543447 13 C 4.634504 3.282763 4.147004 11.753359 1.526402 14 C 2.980104 5.376521 6.881286 10.009043 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525775 16 C 5.503392 4.073999 4.243038 12.870098 2.558148 17 C 5.433194 3.603210 4.520612 12.107349 2.540244 18 C 1.375602 6.059656 7.810451 6.845168 4.387782 19 C 6.825221 4.961066 4.703907 14.153542 3.846275 20 C 6.768044 4.570371 4.956943 13.451839 3.829383 21 C 6.077104 2.197288 1.320604 12.465427 3.520354 22 C 2.309027 6.450713 7.899285 7.753630 4.738970 23 C 7.344331 5.143725 5.022602 14.391901 4.310510 24 C 2.447715 6.828993 8.740637 5.378872 5.501714 25 C 6.504365 1.320374 1.351967 12.056268 4.057657 26 C 3.733668 7.964328 9.783074 4.820105 6.772572 27 C 2.818810 6.726144 8.820991 4.821162 5.583856 28 C 4.864076 8.859516 10.766901 3.501709 7.874922 29 C 4.200173 7.760723 9.897585 3.502327 6.875014 30 C 5.054680 8.772032 10.823419 2.586346 7.923619 31 C 6.447317 9.923562 12.000364 1.159432 9.242825 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009293 2.714332 4.196647 9.447896 2.149971 34 H 3.970121 3.295145 3.911263 11.019848 2.194021 35 H 2.724921 5.315169 7.083205 9.201409 2.808496 36 H 4.012177 5.451105 6.766309 10.954639 2.749904 37 H 3.220520 6.383692 7.831298 10.052181 3.485320 38 H 3.785402 2.023709 4.124756 9.701148 1.926958 39 H 5.190212 3.553059 4.895178 11.388048 2.706831 40 H 7.567110 5.763452 5.184496 15.004704 4.704684 41 H 7.498283 5.178852 5.597466 13.841103 4.699171 42 H 6.380139 3.221573 2.148080 13.023989 3.914668 43 H 3.348277 7.279870 8.623238 7.724595 5.746872 44 H 7.235160 2.096529 2.143890 12.302904 4.891474 45 H 4.094130 8.310497 9.963941 5.620195 7.047793 46 H 2.436317 6.033389 8.186779 5.638310 4.822946 47 H 5.827646 9.778992 11.618078 3.482617 8.843533 48 H 4.826863 7.952605 10.154606 3.483842 7.215691 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394552 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374468 22 C 3.902165 4.470803 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535130 6.990658 5.288240 3.573483 25 C 5.581915 3.463481 3.999214 6.491246 6.155766 26 C 6.147304 6.638939 8.275037 6.577957 4.716045 27 C 5.190249 5.836614 7.009419 5.292754 4.106865 28 C 7.333151 7.781372 9.375355 7.636069 5.959617 29 C 6.548328 7.106781 8.274733 6.556229 5.488582 30 C 7.509685 7.990288 9.379768 7.630761 6.286761 31 C 8.881305 9.319006 10.677041 8.928587 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011096 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884033 40 H 5.154904 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756030 6.230379 5.513559 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010414 45 H 6.334662 6.777467 8.535782 6.905209 4.843904 46 H 4.534674 5.273789 6.173959 4.508198 3.698186 47 H 8.271244 8.664134 10.352611 8.618359 6.853760 48 H 7.007784 7.566780 8.529131 6.864893 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742692 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183931 6.830073 4.136322 4.805879 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712990 1.466531 9.227956 9.081443 25 C 4.524541 4.140072 7.341908 5.119407 4.771190 26 C 9.088656 9.062315 2.503127 10.449566 10.429618 27 C 8.083616 7.493241 2.473753 9.371952 8.858388 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398933 8.655113 3.749947 10.668679 10.007290 30 C 10.423457 9.872599 4.258852 11.734939 11.240866 31 C 11.765867 11.086588 5.685746 13.061320 12.442745 32 H 2.761966 3.826882 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623426 5.440114 5.704457 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563076 3.784564 4.041442 5.579337 4.944271 36 H 3.389059 2.933426 5.317397 4.164085 3.785490 37 H 4.564712 4.566466 4.301984 5.517951 5.515591 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695141 7.058893 4.013353 5.210051 43 H 7.541534 8.249664 2.209994 8.886760 9.511145 44 H 5.392497 4.653827 8.080511 5.858777 5.166822 45 H 9.207564 9.450930 2.733346 10.575031 10.795975 46 H 7.326681 6.542226 2.658615 8.566893 7.892372 47 H 11.205720 11.074147 4.641508 12.567281 12.451735 48 H 9.739399 8.740314 4.614600 10.950961 10.054622 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761880 8.799299 0.000000 24 C 7.886288 2.532456 9.735853 0.000000 25 C 2.086434 7.654701 5.205124 8.112682 0.000000 26 C 8.909296 3.020017 11.032709 1.398887 9.209003 27 C 8.119671 3.764362 9.686128 1.398585 8.008362 28 C 9.988971 4.399599 12.127850 2.417356 10.085515 29 C 9.289152 4.943650 10.911637 2.417915 8.997990 30 C 10.165480 5.203435 12.077610 2.792527 9.993193 31 C 11.419157 6.606940 13.342030 4.219441 11.104245 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778672 6.088962 4.650615 3.879576 34 H 2.642878 4.400803 5.188585 5.927337 4.126346 35 H 6.314422 4.843179 5.707563 4.821360 6.492528 36 H 5.973638 5.788565 4.300930 6.341780 6.424282 37 H 6.864323 4.693501 5.911395 5.330634 7.509959 38 H 3.744679 5.588614 5.044689 5.591328 3.222821 39 H 4.670503 7.182325 3.363508 7.316376 4.219307 40 H 4.586924 8.499825 2.156208 9.956162 5.816187 41 H 5.637987 9.353351 2.136689 9.739550 5.280762 42 H 1.077129 6.817868 4.894064 8.228500 3.142867 43 H 7.506545 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502538 5.730901 8.723110 1.077017 45 H 9.006333 2.722201 11.278175 2.156295 9.524878 46 H 7.535422 4.024990 8.783403 2.139035 7.321164 47 H 10.824887 5.058446 13.115065 3.397051 10.979398 48 H 9.656393 5.881786 11.060929 3.397835 9.151024 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699336 4.992788 6.805590 6.224031 7.036311 34 H 6.921583 6.438006 8.156846 7.749757 8.526924 35 H 6.170798 4.572734 7.095833 5.753408 6.921179 36 H 7.649790 6.266579 8.689797 7.495006 8.626082 37 H 6.513938 5.464315 7.587816 6.704089 7.674489 38 H 6.889908 5.285972 7.752682 6.363171 7.526855 39 H 8.694259 6.918782 9.574093 7.988511 9.264285 40 H 11.120962 10.205873 12.350390 11.529940 12.542406 41 H 11.113009 9.383758 12.036152 10.452887 11.739911 42 H 9.186281 8.616986 10.345265 9.841863 10.648123 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822294 8.478731 10.597178 9.360045 10.388503 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353823 3.321063 0.000000 34 H 9.896320 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894942 2.504062 4.717410 4.515151 1.770931 37 H 8.972043 2.479231 4.892864 4.822441 1.768374 38 H 8.698513 4.021748 2.540861 3.480893 3.450643 39 H 10.410076 4.273450 4.487584 4.651950 3.447232 40 H 13.895273 4.515573 6.118433 4.701898 6.463238 41 H 12.877282 5.761171 6.552451 6.205403 5.490120 42 H 11.948036 4.685823 3.632259 2.541240 6.706201 43 H 6.616601 5.156178 4.594612 5.160997 5.901276 44 H 11.411855 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863910 6.895687 6.655782 46 H 4.585742 5.542421 4.546543 5.975118 3.686217 47 H 2.666960 8.938338 7.671293 8.973337 8.122382 48 H 2.667270 8.012595 6.738453 8.308627 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208411 6.989261 4.556679 5.338016 4.228542 43 H 6.830616 5.666815 6.563639 8.233908 9.337642 44 H 7.101281 8.264534 3.740178 4.576366 6.584160 45 H 7.984626 6.762904 7.384458 9.194489 11.159269 46 H 5.409873 4.812731 4.422598 5.913488 9.450832 47 H 9.684525 8.516959 8.763519 10.624098 13.250552 48 H 7.715663 7.083140 6.483010 7.969893 11.868079 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392200 7.464402 0.000000 44 H 5.476639 4.155445 9.289771 0.000000 45 H 11.552508 9.163629 2.249078 10.215523 0.000000 46 H 8.370987 8.092560 4.774356 7.764091 4.281443 47 H 13.082157 11.136252 4.693234 11.498767 2.449256 48 H 10.394283 10.294849 6.323545 9.404126 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250496779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852287821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1348 384. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000624 -0.000003299 -0.000002140 2 9 0.000000424 -0.000003551 -0.000000870 3 9 0.000000135 -0.000000199 -0.000000693 4 8 -0.000000151 0.000001369 0.000000621 5 7 -0.000000423 -0.000001839 0.000002908 6 7 0.000000372 0.000000188 -0.000001344 7 7 -0.000001164 -0.000000225 0.000004059 8 7 -0.000001085 -0.000002173 0.000004882 9 7 -0.000000377 0.000005241 0.000000583 10 6 -0.000000003 -0.000000369 -0.000000021 11 6 0.000000517 -0.000000627 -0.000001933 12 6 -0.000000201 -0.000001890 0.000001367 13 6 0.000000078 -0.000000302 -0.000000290 14 6 0.000000696 0.000001013 -0.000003168 15 6 0.000000378 -0.000001100 -0.000001745 16 6 0.000000341 -0.000001890 -0.000000614 17 6 -0.000000114 0.000001337 0.000000068 18 6 0.000000462 -0.000000542 -0.000001302 19 6 0.000000167 -0.000001921 -0.000000837 20 6 -0.000000023 0.000001405 -0.000000062 21 6 -0.000000693 -0.000003072 0.000003707 22 6 0.000000572 -0.000002503 -0.000001758 23 6 0.000000199 -0.000000200 -0.000000580 24 6 0.000000142 0.000000609 -0.000000911 25 6 -0.000001194 -0.000000604 0.000005382 26 6 0.000000193 -0.000000064 -0.000001036 27 6 -0.000000042 0.000002494 -0.000000371 28 6 0.000000061 0.000001105 -0.000000583 29 6 -0.000000184 0.000003709 -0.000000107 30 6 -0.000000095 0.000002999 -0.000000057 31 6 -0.000000286 0.000004184 0.000000246 32 1 0.000000660 -0.000001882 -0.000002472 33 1 -0.000000313 -0.000001681 0.000001681 34 1 -0.000000035 -0.000003298 0.000000827 35 1 0.000000526 0.000002271 -0.000002680 36 1 0.000000713 0.000001324 -0.000003323 37 1 0.000001050 0.000000728 -0.000004566 38 1 -0.000000547 0.000001452 0.000001929 39 1 -0.000000260 0.000002587 0.000000436 40 1 0.000000427 -0.000003181 -0.000001129 41 1 -0.000000164 0.000002688 0.000000154 42 1 -0.000000568 -0.000004462 0.000003219 43 1 0.000000579 -0.000003421 -0.000001674 44 1 -0.000001522 0.000000327 0.000006371 45 1 0.000000388 -0.000001519 -0.000001307 46 1 -0.000000049 0.000003038 -0.000000473 47 1 0.000000109 0.000000578 -0.000000621 48 1 -0.000000321 0.000005169 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000040 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= 5.46D-12 DEPred=-9.52D-12 R=-5.73D-01 Trust test=-5.73D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.49055048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 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D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13840 D87 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05889 0.00000 0.00000 0.00005 0.00005 -3.05884 D90 0.08251 0.00000 0.00000 0.00005 0.00005 0.08255 D91 0.08573 0.00000 0.00000 0.00005 0.00005 0.08578 D92 -3.05606 0.00000 0.00000 0.00005 0.00005 -3.05601 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000041 0.000004 NO Predicted change in Energy=-1.470214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570522 2.601825 2 9 0 -3.556453 -0.945742 1.733663 3 9 0 -6.924679 -0.955652 -1.506376 4 8 0 -0.782365 0.315529 -1.214391 5 7 0 -2.183176 1.986170 0.810083 6 7 0 1.563173 -1.044160 0.236818 7 7 0 -1.974609 2.727563 -0.298806 8 7 0 -3.796953 3.457347 0.804323 9 7 0 8.658689 0.774910 -1.744823 10 6 0 -1.502784 -0.184670 -0.115633 11 6 0 -0.864159 -1.546709 0.272604 12 6 0 -1.375810 0.813210 1.054983 13 6 0 -2.968340 -0.395543 -0.486549 14 6 0 -0.773678 -2.474263 -0.935787 15 6 0 0.491471 -1.365352 0.888595 16 6 0 -3.929329 -0.768450 0.445792 17 6 0 -3.407586 -0.220050 -1.795905 18 6 0 2.655853 -0.935379 1.065369 19 6 0 -5.260858 -0.963145 0.138702 20 6 0 -4.734914 -0.405270 -2.157408 21 6 0 -3.278546 2.424606 1.443617 22 6 0 2.396176 -1.184075 2.385803 23 6 0 -5.638406 -0.773934 -1.178597 24 6 0 3.952380 -0.572936 0.483680 25 6 0 -2.967391 3.596913 -0.254054 26 6 0 5.120587 -0.540796 1.252537 27 6 0 4.028773 -0.250236 -0.875021 28 6 0 6.331269 -0.193798 0.685545 29 6 0 5.234895 0.097440 -1.453345 30 6 0 6.394909 0.127981 -0.674324 31 6 0 7.643796 0.485071 -1.264961 32 1 0 -1.519390 -1.987158 1.024917 33 1 0 -0.332460 1.112522 1.137369 34 1 0 -1.699281 0.378657 1.995713 35 1 0 -0.097714 -2.051148 -1.674377 36 1 0 -1.754216 -2.608790 -1.389365 37 1 0 -0.395099 -3.448633 -0.632386 38 1 0 -1.020616 1.253145 -1.304484 39 1 0 -2.679145 0.062800 -2.540889 40 1 0 -5.972220 -1.247806 0.898238 41 1 0 -5.068749 -0.268257 -3.174899 42 1 0 -3.646958 1.972263 2.349081 43 1 0 3.070681 -1.162185 3.224200 44 1 0 -3.088491 4.355630 -1.008805 45 1 0 5.089027 -0.794155 2.302663 46 1 0 3.126089 -0.275604 -1.466784 47 1 0 7.228948 -0.172709 1.286097 48 1 0 5.285589 0.346183 -2.503469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522109 4.239976 6.279265 0.000000 5 N 4.942348 3.366750 6.041701 2.975199 0.000000 6 N 2.557714 5.334866 8.665459 3.075112 4.852491 7 N 5.854589 4.486239 6.287089 2.842120 1.350110 8 N 7.009116 4.506519 5.881884 4.799372 2.183729 9 N 9.329629 12.816794 15.680978 9.467095 11.204496 10 C 3.788364 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545007 2.882660 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823171 14 C 3.953957 4.148033 6.361334 2.803683 4.993017 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196507 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248157 9.919721 4.310850 5.658341 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586540 21 C 5.786250 3.394203 5.781253 4.212378 1.339189 22 C 1.710787 5.992986 10.103443 5.031236 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621287 11.064231 5.107899 6.655871 25 C 6.973548 4.993369 6.160705 4.057593 2.083716 26 C 4.694502 8.699799 12.364148 6.454756 7.741207 27 C 4.962211 8.051374 10.994286 4.856163 6.813912 28 C 6.065377 9.971511 13.457529 7.380580 8.789969 29 C 6.276753 9.409200 12.205206 6.025951 7.982367 30 C 6.749415 10.294702 13.389473 7.200008 8.901678 31 C 8.172471 11.682661 14.641531 8.428019 10.155220 32 H 2.789560 2.395098 6.057112 3.295463 4.034118 33 H 3.240587 3.871195 7.397572 2.523566 2.072566 34 H 3.183498 2.296039 6.430381 3.339085 2.055231 35 H 4.384612 4.979914 6.916342 2.506291 5.178961 36 H 4.821516 3.970780 5.429571 3.086544 5.112264 37 H 3.909502 4.675127 7.043737 3.828528 5.900426 38 H 5.132742 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895427 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647370 2.983570 5.846426 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060585 6.583549 44 H 7.927254 5.987042 6.570665 4.656490 3.121264 45 H 4.424297 8.665510 12.604126 6.933565 7.927354 46 H 4.889409 7.439645 10.073826 3.960954 6.203873 47 H 6.763423 10.822328 14.447701 8.406662 9.668270 48 H 7.096960 9.889594 12.319887 6.203445 8.333765 6 7 8 9 10 6 N 0.000000 7 N 5.198912 0.000000 8 N 7.022577 2.251759 0.000000 9 N 7.588298 10.907376 12.993715 0.000000 10 C 3.203597 2.955887 4.401570 10.335888 0.000000 11 C 2.479067 4.452978 5.824482 10.007226 1.553615 12 C 3.571671 2.419928 3.593915 10.417848 1.543447 13 C 4.634498 3.282764 4.147012 11.753341 1.526402 14 C 2.980112 5.376521 6.881292 10.009056 2.538993 15 C 1.294806 4.923761 6.454155 8.844155 2.525774 16 C 5.503386 4.073998 4.243045 12.870080 2.558147 17 C 5.433191 3.603214 4.520625 12.107334 2.540244 18 C 1.375602 6.059645 7.810435 6.845168 4.387777 19 C 6.825217 4.961066 4.703916 14.153526 3.846275 20 C 6.768042 4.570375 4.956958 13.451827 3.829383 21 C 6.077084 2.197288 1.320604 12.465361 3.520357 22 C 2.309027 6.450720 7.899286 7.753629 4.738974 23 C 7.344328 5.143726 5.022615 14.391888 4.310510 24 C 2.447714 6.828966 8.740604 5.378871 5.501703 25 C 6.504346 1.320374 1.351967 12.056194 4.057659 26 C 3.733666 7.964336 9.783076 4.820106 6.772574 27 C 2.818810 6.726061 8.820905 4.821162 5.583824 28 C 4.864074 8.859509 10.766887 3.501709 7.874919 29 C 4.200172 7.760635 9.897491 3.502327 6.874982 30 C 5.054678 8.771982 10.823360 2.586346 7.923600 31 C 6.447315 9.923504 12.000296 1.159432 9.242804 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009268 2.714334 4.196646 9.447845 2.149971 34 H 3.970104 3.295146 3.911263 11.019808 2.194021 35 H 2.724928 5.315168 7.083209 9.201421 2.808495 36 H 4.012182 5.451106 6.766319 10.954651 2.749904 37 H 3.220532 6.383692 7.831303 10.052209 3.485320 38 H 3.785392 2.023709 4.124758 9.701111 1.926957 39 H 5.190210 3.553065 4.895191 11.388034 2.706832 40 H 7.567105 5.763451 5.184503 15.004687 4.704684 41 H 7.498281 5.178857 5.597482 13.841093 4.699171 42 H 6.380119 3.221573 2.148081 13.023926 3.914672 43 H 3.348277 7.279880 8.623241 7.724595 5.746877 44 H 7.235142 2.096529 2.143890 12.302825 4.891477 45 H 4.094126 8.310541 9.963982 5.620195 7.047808 46 H 2.436318 6.033266 8.186658 5.638311 4.822898 47 H 5.827643 9.779006 11.618086 3.482617 8.843536 48 H 4.826864 7.952483 10.154477 3.483842 7.215648 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394539 5.859302 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431473 5.994568 5.374464 22 C 3.902165 4.470806 6.135977 4.769226 2.429485 23 C 5.049415 5.067310 2.784127 5.159036 6.496033 24 C 4.918520 5.535106 6.990650 5.288247 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577949 4.716044 27 C 5.190248 5.836553 7.009395 5.292780 4.106864 28 C 7.333149 7.781363 9.375352 7.636066 5.959615 29 C 6.548327 7.106719 8.274708 6.556254 5.488580 30 C 7.509683 7.990251 9.379753 7.630772 6.286760 31 C 8.881303 9.318965 10.677024 8.928599 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647361 6.464766 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756038 6.230385 5.513555 43 H 4.933836 5.327191 7.129318 5.814304 3.485492 44 H 6.436402 4.443111 4.781300 7.211874 7.010413 45 H 6.334659 6.777496 8.535793 6.905189 4.843902 46 H 4.534673 5.273701 6.173922 4.508242 3.698185 47 H 8.271241 8.664139 10.352614 8.618349 6.853759 48 H 7.007783 7.566699 8.529096 6.864930 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742691 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183941 6.830056 4.136330 4.805891 22 C 6.629358 7.218010 1.368512 7.983010 8.491156 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712985 1.466531 9.227949 9.081439 25 C 4.524544 4.140082 7.341895 5.119412 4.771201 26 C 9.088655 9.062319 2.503127 10.449566 10.429621 27 C 8.083593 7.493222 2.473752 9.371933 8.858372 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398909 8.655092 3.749946 10.668659 10.007273 30 C 10.423442 9.872587 4.258851 11.734926 11.240856 31 C 11.765850 11.086575 5.685746 13.061306 12.442734 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623410 5.440114 5.704458 34 H 2.948088 4.201563 4.643212 4.234827 5.203655 35 H 4.563081 3.784567 4.041445 5.579343 4.944276 36 H 3.389066 2.933425 5.317399 4.164093 3.785492 37 H 4.564716 4.566465 4.301990 5.517956 5.515591 38 H 3.951066 2.847705 4.891040 4.997438 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348694 4.695152 7.058875 4.013362 5.210063 43 H 7.541532 8.249667 2.209993 8.886758 9.511148 44 H 5.392500 4.653837 8.080499 5.858782 5.166833 45 H 9.207572 9.450941 2.733346 10.575037 10.795984 46 H 7.326648 6.542195 2.658613 8.566865 7.892347 47 H 11.205720 11.074152 4.641507 12.567282 12.451739 48 H 9.739366 8.740284 4.614599 10.950934 10.054597 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761890 8.799299 0.000000 24 C 7.886256 2.532456 9.735848 0.000000 25 C 2.086434 7.654707 5.205132 8.112652 0.000000 26 C 8.909297 3.020019 11.032710 1.398886 9.209009 27 C 8.119592 3.764359 9.686112 1.398585 8.008274 28 C 9.988957 4.399601 12.127848 2.417355 10.085505 29 C 9.289067 4.943648 10.911620 2.417915 8.997894 30 C 10.165427 5.203435 12.077599 2.792527 9.993136 31 C 11.419096 6.606939 13.342018 4.219440 11.104178 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239564 3.778677 6.088963 4.650584 3.879577 34 H 2.642877 4.400803 5.188585 5.927314 4.126346 35 H 6.314425 4.843176 5.707569 4.821367 6.492531 36 H 5.973646 5.788563 4.300936 6.341785 6.424288 37 H 6.864328 4.693495 5.911398 5.330648 7.509962 38 H 3.744680 5.588625 5.044688 5.591314 3.222822 39 H 4.670514 7.182331 3.363508 7.316373 4.219319 40 H 4.586930 8.499821 2.156208 9.956153 5.816191 41 H 5.637999 9.353354 2.136689 9.739548 5.280775 42 H 1.077129 6.817865 4.894076 8.228469 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438339 44 H 3.127194 8.502544 5.730909 8.723081 1.077017 45 H 9.006368 2.722205 11.278182 2.156294 9.524922 46 H 7.535312 4.024986 8.783379 2.139035 7.321038 47 H 10.824893 5.058449 13.115067 3.397051 10.979410 48 H 9.656280 5.881783 11.060905 3.397835 9.150890 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366443 33 H 5.699338 4.992712 6.805579 6.223956 7.036267 34 H 6.921582 6.437952 8.156836 7.749702 8.526889 35 H 6.170790 4.572761 7.095829 5.753433 6.921189 36 H 7.649783 6.266601 8.689794 7.495028 8.626091 37 H 6.513927 5.464362 7.587813 6.704135 7.674512 38 H 6.889918 5.285917 7.752682 6.363115 7.526826 39 H 8.694265 6.918763 9.574094 7.988491 9.264274 40 H 11.120960 10.205854 12.350385 11.529919 12.542393 41 H 11.113013 9.383745 12.036153 10.452873 11.739904 42 H 9.186279 8.616912 10.345249 9.841784 10.648072 43 H 2.911304 4.307343 4.244288 5.305648 5.283323 44 H 9.822302 8.478641 10.597169 9.359944 10.388444 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353775 3.321063 0.000000 34 H 9.896282 2.563569 1.772995 0.000000 35 H 8.156654 3.051466 4.239083 4.683858 0.000000 36 H 9.894953 2.504063 4.717408 4.515154 1.770931 37 H 8.972069 2.479232 4.892861 4.822441 1.768374 38 H 8.698479 4.021748 2.540862 3.480894 3.450641 39 H 10.410064 4.273446 4.487586 4.651953 3.447232 40 H 13.895258 4.515571 6.118432 4.701897 6.463245 41 H 12.877274 5.761166 6.552453 6.205405 5.490124 42 H 11.947977 4.685827 3.632258 2.541239 6.706205 43 H 6.616600 5.156178 4.594619 5.160999 5.901273 44 H 11.411785 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835720 5.863945 6.895711 6.655761 46 H 4.585743 5.542424 4.546434 5.975043 3.686266 47 H 2.666960 8.938336 7.671299 8.973340 8.122371 48 H 2.667270 8.012598 6.738357 8.308556 5.951011 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052687 4.603196 2.386700 0.000000 40 H 4.987681 6.187950 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208422 6.989266 4.556681 5.338026 4.228550 43 H 6.830613 5.666809 6.563651 8.233914 9.337638 44 H 7.101286 8.264537 3.740180 4.576378 6.584163 45 H 7.984607 6.762869 7.384490 9.194502 11.159274 46 H 5.409911 4.812806 4.422508 5.913457 9.450806 47 H 9.684515 8.516944 8.763531 10.624105 13.250551 48 H 7.715695 7.083205 6.482929 7.969862 11.868052 41 42 43 44 45 41 H 0.000000 42 H 6.128278 0.000000 43 H 10.392203 7.464400 0.000000 44 H 5.476653 4.155445 9.289780 0.000000 45 H 11.552518 9.163659 2.249088 10.215572 0.000000 46 H 8.370967 8.092459 4.774350 7.763960 4.281442 47 H 13.082162 11.136255 4.693239 11.498782 2.449257 48 H 10.394262 10.294745 6.323541 9.403983 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257518307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859309411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000709 -0.000003362 -0.000001976 2 9 0.000000364 -0.000003520 -0.000000950 3 9 0.000000222 -0.000000190 -0.000000672 4 8 -0.000000314 0.000001448 0.000000630 5 7 -0.000000814 -0.000001816 0.000003092 6 7 0.000000271 0.000000175 -0.000001471 7 7 -0.000000694 -0.000000255 0.000003977 8 7 -0.000001127 -0.000002516 0.000005425 9 7 -0.000000430 0.000005173 0.000000591 10 6 0.000000054 -0.000000285 -0.000000003 11 6 0.000000462 -0.000000691 -0.000001891 12 6 -0.000000257 -0.000001897 0.000001322 13 6 0.000000049 -0.000000302 -0.000000093 14 6 0.000000722 0.000001037 -0.000003238 15 6 0.000000573 -0.000001019 -0.000001799 16 6 0.000000146 -0.000001900 -0.000000658 17 6 -0.000000064 0.000001358 0.000000077 18 6 0.000000233 -0.000000667 -0.000001351 19 6 0.000000434 -0.000001891 -0.000000778 20 6 -0.000000078 0.000001417 -0.000000108 21 6 -0.000000766 -0.000003021 0.000003678 22 6 0.000000464 -0.000002471 -0.000001554 23 6 0.000000057 -0.000000252 -0.000000486 24 6 0.000000241 0.000000630 -0.000000931 25 6 -0.000001252 -0.000000658 0.000005154 26 6 0.000000267 -0.000000042 -0.000000890 27 6 0.000000021 0.000002524 -0.000000622 28 6 0.000000099 0.000001128 -0.000000549 29 6 -0.000000160 0.000003676 -0.000000094 30 6 -0.000000143 0.000003008 -0.000000228 31 6 -0.000000285 0.000004251 0.000000292 32 1 0.000000722 -0.000001928 -0.000002491 33 1 -0.000000320 -0.000001658 0.000001692 34 1 0.000000006 -0.000003289 0.000000716 35 1 0.000000511 0.000002243 -0.000002652 36 1 0.000000727 0.000001335 -0.000003302 37 1 0.000001041 0.000000741 -0.000004552 38 1 -0.000000514 0.000001446 0.000001924 39 1 -0.000000200 0.000002625 0.000000386 40 1 0.000000445 -0.000003178 -0.000001177 41 1 -0.000000172 0.000002702 0.000000097 42 1 -0.000000444 -0.000004356 0.000002966 43 1 0.000000563 -0.000003421 -0.000001668 44 1 -0.000001520 0.000000420 0.000006267 45 1 0.000000390 -0.000001483 -0.000001314 46 1 -0.000000039 0.000003011 -0.000000447 47 1 0.000000120 0.000000596 -0.000000594 48 1 -0.000000322 0.000005126 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001891 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 0.000000043 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= 4.46D-11 DEPred=-1.47D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.62411622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000040 0.000004 NO Predicted change in Energy=-1.392602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570494 2.601822 2 9 0 -3.556458 -0.945765 1.733655 3 9 0 -6.924672 -0.955659 -1.506395 4 8 0 -0.782368 0.315558 -1.214377 5 7 0 -2.183199 1.986168 0.810107 6 7 0 1.563179 -1.044154 0.236812 7 7 0 -1.974630 2.727574 -0.298773 8 7 0 -3.796991 3.457327 0.804351 9 7 0 8.658713 0.774848 -1.744836 10 6 0 -1.502786 -0.184657 -0.115626 11 6 0 -0.864154 -1.546696 0.272599 12 6 0 -1.375824 0.813212 1.054999 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773669 -2.474240 -0.935801 15 6 0 0.491475 -1.365338 0.888590 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407583 -0.220029 -1.795905 18 6 0 2.655858 -0.935368 1.065364 19 6 0 -5.260857 -0.963161 0.138687 20 6 0 -4.734909 -0.405254 -2.157414 21 6 0 -3.278578 2.424586 1.443637 22 6 0 2.396178 -1.184051 2.385799 23 6 0 -5.638401 -0.773936 -1.178611 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967423 3.596912 -0.254020 26 6 0 5.120585 -0.540741 1.252546 27 6 0 4.028797 -0.250305 -0.875043 28 6 0 6.331270 -0.193758 0.685551 29 6 0 5.234922 0.097355 -1.453368 30 6 0 6.394926 0.127951 -0.674333 31 6 0 7.643817 0.485024 -1.264972 32 1 0 -1.519381 -1.987156 1.024908 33 1 0 -0.332477 1.112532 1.137392 34 1 0 -1.699294 0.378647 1.995724 35 1 0 -0.097707 -2.051115 -1.674387 36 1 0 -1.754207 -2.608767 -1.389379 37 1 0 -0.395084 -3.448610 -0.632408 38 1 0 -1.020623 1.253173 -1.304461 39 1 0 -2.679142 0.062835 -2.540883 40 1 0 -5.972219 -1.247835 0.898218 41 1 0 -5.068741 -0.268231 -3.174905 42 1 0 -3.646991 1.972230 2.349095 43 1 0 3.070682 -1.162159 3.224197 44 1 0 -3.088526 4.355635 -1.008764 45 1 0 5.089014 -0.794041 2.302685 46 1 0 3.126122 -0.275714 -1.466817 47 1 0 7.228941 -0.172626 1.286116 48 1 0 5.285628 0.346043 -2.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942331 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852511 7 N 5.854570 4.486241 6.287088 2.842120 1.350110 8 N 7.009100 4.506516 5.881869 4.799368 2.183728 9 N 9.329630 12.816817 15.680988 9.467119 11.204556 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310851 5.658356 19 C 6.518451 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126920 4.586535 21 C 5.786236 3.394200 5.781241 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031228 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064235 5.107908 6.655900 25 C 6.973530 4.993368 6.160696 4.057590 2.083716 26 C 4.694501 8.699804 12.364147 6.454751 7.741206 27 C 4.962213 8.051401 10.994299 4.856197 6.813988 28 C 6.065376 9.971519 13.457531 7.380581 8.789981 29 C 6.276755 9.409228 12.205220 6.025986 7.982447 30 C 6.749416 10.294722 13.389482 7.200027 8.901727 31 C 8.172472 11.682682 14.641541 8.428040 10.155275 32 H 2.789562 2.395099 6.057116 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916336 2.506294 5.178962 36 H 4.821523 3.970772 5.429564 3.086547 5.112261 37 H 3.909516 4.675122 7.043733 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588621 4.749471 5.411931 42 H 5.647358 2.983564 5.846412 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060576 6.583544 44 H 7.927235 5.987042 6.570655 4.656487 3.121263 45 H 4.424295 8.665506 12.604121 6.933546 7.927321 46 H 4.889413 7.439681 10.073845 3.961012 6.203981 47 H 6.763422 10.822331 14.447699 8.406655 9.668265 48 H 7.096962 9.889629 12.319906 6.203495 8.333871 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588300 10.907439 12.993791 0.000000 10 C 3.203606 2.955887 4.401566 10.335910 0.000000 11 C 2.479067 4.452978 5.824479 10.007227 1.553616 12 C 3.571691 2.419927 3.593915 10.417892 1.543447 13 C 4.634504 3.282763 4.147003 11.753359 1.526402 14 C 2.980104 5.376521 6.881286 10.009042 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525775 16 C 5.503392 4.073999 4.243037 12.870098 2.558148 17 C 5.433194 3.603210 4.520611 12.107348 2.540244 18 C 1.375602 6.059656 7.810452 6.845168 4.387782 19 C 6.825221 4.961066 4.703906 14.153542 3.846275 20 C 6.768044 4.570371 4.956942 13.451838 3.829383 21 C 6.077104 2.197288 1.320604 12.465429 3.520353 22 C 2.309027 6.450713 7.899286 7.753630 4.738971 23 C 7.344331 5.143725 5.022600 14.391901 4.310510 24 C 2.447715 6.828993 8.740638 5.378872 5.501714 25 C 6.504365 1.320374 1.351967 12.056268 4.057657 26 C 3.733668 7.964330 9.783077 4.820105 6.772573 27 C 2.818810 6.726142 8.820990 4.821162 5.583855 28 C 4.864076 8.859518 10.766904 3.501709 7.874923 29 C 4.200173 7.760721 9.897584 3.502327 6.875013 30 C 5.054680 8.772033 10.823420 2.586346 7.923619 31 C 6.447317 9.923563 12.000365 1.159432 9.242825 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009294 2.714332 4.196647 9.447897 2.149971 34 H 3.970122 3.295145 3.911263 11.019849 2.194021 35 H 2.724921 5.315169 7.083204 9.201408 2.808496 36 H 4.012177 5.451105 6.766308 10.954638 2.749904 37 H 3.220520 6.383692 7.831297 10.052181 3.485320 38 H 3.785402 2.023709 4.124755 9.701147 1.926958 39 H 5.190212 3.553059 4.895177 11.388047 2.706831 40 H 7.567110 5.763452 5.184494 15.004704 4.704684 41 H 7.498282 5.178852 5.597464 13.841102 4.699171 42 H 6.380139 3.221573 2.148080 13.023990 3.914668 43 H 3.348277 7.279871 8.623239 7.724595 5.746873 44 H 7.235160 2.096529 2.143890 12.302904 4.891474 45 H 4.094130 8.310501 9.963946 5.620195 7.047794 46 H 2.436317 6.033385 8.186776 5.638310 4.822945 47 H 5.827646 9.778995 11.618082 3.482617 8.843533 48 H 4.826863 7.952602 10.154603 3.483842 7.215690 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535131 6.990658 5.288240 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638941 8.275038 6.577956 4.716045 27 C 5.190248 5.836613 7.009419 5.292754 4.106865 28 C 7.333151 7.781374 9.375356 7.636068 5.959617 29 C 6.548328 7.106780 8.274733 6.556229 5.488581 30 C 7.509684 7.990289 9.379768 7.630760 6.286761 31 C 8.881305 9.319007 10.677041 8.928586 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943567 2.859406 3.756029 6.230378 5.513560 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334662 6.777470 8.535783 6.905208 4.843904 46 H 4.534673 5.273787 6.173957 4.508199 3.698186 47 H 8.271243 8.664137 10.352612 8.618358 6.853760 48 H 7.007784 7.566779 8.529129 6.864894 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408039 4.183930 6.830074 4.136321 4.805878 22 C 6.629361 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524540 4.140071 7.341909 5.119406 4.771189 26 C 9.088657 9.062315 2.503127 10.449567 10.429618 27 C 8.083616 7.493240 2.473753 9.371951 8.858387 28 C 10.279479 10.050054 3.768673 11.630496 11.427489 29 C 9.398932 8.655112 3.749947 10.668679 10.007289 30 C 10.423457 9.872598 4.258852 11.734939 11.240865 31 C 11.765867 11.086588 5.685746 13.061320 12.442744 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704456 34 H 2.948088 4.201561 4.643227 4.234827 5.203654 35 H 4.563076 3.784564 4.041441 5.579337 4.944271 36 H 3.389059 2.933426 5.317396 4.164084 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348685 4.695140 7.058894 4.013351 5.210050 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392496 4.653826 8.080511 5.858776 5.166821 45 H 9.207565 9.450930 2.733346 10.575032 10.795976 46 H 7.326680 6.542224 2.658615 8.566891 7.892370 47 H 11.205721 11.074147 4.641508 12.567282 12.451735 48 H 9.739398 8.740312 4.614600 10.950960 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761879 8.799300 0.000000 24 C 7.886289 2.532456 9.735853 0.000000 25 C 2.086434 7.654702 5.205123 8.112683 0.000000 26 C 8.909300 3.020017 11.032710 1.398887 9.209006 27 C 8.119670 3.764361 9.686127 1.398585 8.008360 28 C 9.988974 4.399599 12.127850 2.417356 10.085518 29 C 9.289152 4.943650 10.911636 2.417915 8.997989 30 C 10.165481 5.203435 12.077609 2.792527 9.993194 31 C 11.419158 6.606940 13.342029 4.219441 11.104246 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778673 6.088962 4.650616 3.879576 34 H 2.642878 4.400804 5.188585 5.927337 4.126345 35 H 6.314421 4.843178 5.707563 4.821360 6.492528 36 H 5.973637 5.788565 4.300930 6.341779 6.424281 37 H 6.864323 4.693501 5.911395 5.330634 7.509959 38 H 3.744678 5.588614 5.044689 5.591328 3.222820 39 H 4.670502 7.182325 3.363508 7.316375 4.219307 40 H 4.586923 8.499825 2.156208 9.956162 5.816187 41 H 5.637986 9.353351 2.136689 9.739550 5.280761 42 H 1.077129 6.817869 4.894063 8.228501 3.142866 43 H 7.506546 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502538 5.730900 8.723111 1.077017 45 H 9.006337 2.722201 11.278176 2.156295 9.524882 46 H 7.535419 4.024990 8.783402 2.139035 7.321161 47 H 10.824891 5.058446 13.115065 3.397051 10.979402 48 H 9.656391 5.881786 11.060927 3.397835 9.151021 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699338 4.992787 6.805592 6.224031 7.036312 34 H 6.921585 6.438005 8.156848 7.749756 8.526925 35 H 6.170797 4.572734 7.095832 5.753408 6.921178 36 H 7.649789 6.266579 8.689796 7.495006 8.626081 37 H 6.513936 5.464316 7.587814 6.704089 7.674489 38 H 6.889909 5.285970 7.752683 6.363170 7.526855 39 H 8.694259 6.918780 9.574093 7.988510 9.264284 40 H 11.120963 10.205872 12.350390 11.529939 12.542406 41 H 11.113008 9.383757 12.036151 10.452886 11.739910 42 H 9.186285 8.616985 10.345268 9.841863 10.648125 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822297 8.478729 10.597181 9.360043 10.388504 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353824 3.321063 0.000000 34 H 9.896321 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515151 1.770931 37 H 8.972042 2.479231 4.892865 4.822441 1.768374 38 H 8.698513 4.021748 2.540861 3.480893 3.450643 39 H 10.410075 4.273450 4.487583 4.651950 3.447232 40 H 13.895273 4.515574 6.118433 4.701898 6.463238 41 H 12.877281 5.761171 6.552451 6.205403 5.490120 42 H 11.948037 4.685822 3.632259 2.541240 6.706201 43 H 6.616601 5.156178 4.594613 5.160998 5.901276 44 H 11.411855 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863914 6.895690 6.655780 46 H 4.585742 5.542421 4.546541 5.975117 3.686218 47 H 2.666960 8.938338 7.671296 8.973340 8.122380 48 H 2.667270 8.012594 6.738452 8.308626 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208410 6.989260 4.556679 5.338015 4.228540 43 H 6.830616 5.666815 6.563639 8.233908 9.337643 44 H 7.101280 8.264534 3.740178 4.576365 6.584159 45 H 7.984625 6.762901 7.384460 9.194489 11.159270 46 H 5.409874 4.812733 4.422595 5.913486 9.450831 47 H 9.684524 8.516957 8.763520 10.624098 13.250553 48 H 7.715663 7.083141 6.483008 7.969891 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128264 0.000000 43 H 10.392200 7.464404 0.000000 44 H 5.476638 4.155445 9.289771 0.000000 45 H 11.552509 9.163634 2.249079 10.215528 0.000000 46 H 8.370986 8.092557 4.774355 7.764087 4.281443 47 H 13.082157 11.136257 4.693234 11.498771 2.449256 48 H 10.394281 10.294847 6.323545 9.404123 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250661487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852452517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003290 -0.000002152 2 9 0.000000425 -0.000003554 -0.000000869 3 9 0.000000124 -0.000000201 -0.000000697 4 8 -0.000000128 0.000001364 0.000000628 5 7 -0.000000406 -0.000001842 0.000002920 6 7 0.000000378 0.000000189 -0.000001330 7 7 -0.000001210 -0.000000232 0.000004055 8 7 -0.000001078 -0.000002163 0.000004835 9 7 -0.000000386 0.000005242 0.000000588 10 6 -0.000000012 -0.000000383 -0.000000027 11 6 0.000000516 -0.000000617 -0.000001941 12 6 -0.000000192 -0.000001889 0.000001371 13 6 0.000000069 -0.000000307 -0.000000296 14 6 0.000000694 0.000001010 -0.000003161 15 6 0.000000379 -0.000001110 -0.000001745 16 6 0.000000350 -0.000001890 -0.000000619 17 6 -0.000000112 0.000001336 0.000000073 18 6 0.000000462 -0.000000528 -0.000001304 19 6 0.000000154 -0.000001922 -0.000000843 20 6 -0.000000025 0.000001404 -0.000000061 21 6 -0.000000669 -0.000003079 0.000003708 22 6 0.000000582 -0.000002515 -0.000001767 23 6 0.000000213 -0.000000198 -0.000000572 24 6 0.000000130 0.000000609 -0.000000917 25 6 -0.000001191 -0.000000569 0.000005399 26 6 0.000000195 -0.000000066 -0.000001039 27 6 -0.000000044 0.000002494 -0.000000362 28 6 0.000000064 0.000001107 -0.000000592 29 6 -0.000000182 0.000003709 -0.000000103 30 6 -0.000000105 0.000002995 -0.000000044 31 6 -0.000000263 0.000004186 0.000000233 32 1 0.000000654 -0.000001876 -0.000002469 33 1 -0.000000311 -0.000001681 0.000001680 34 1 -0.000000036 -0.000003300 0.000000833 35 1 0.000000527 0.000002275 -0.000002681 36 1 0.000000712 0.000001323 -0.000003324 37 1 0.000001052 0.000000727 -0.000004567 38 1 -0.000000548 0.000001453 0.000001931 39 1 -0.000000264 0.000002583 0.000000438 40 1 0.000000427 -0.000003180 -0.000001128 41 1 -0.000000165 0.000002688 0.000000155 42 1 -0.000000576 -0.000004467 0.000003232 43 1 0.000000583 -0.000003421 -0.000001673 44 1 -0.000001522 0.000000320 0.000006379 45 1 0.000000386 -0.000001522 -0.000001302 46 1 -0.000000050 0.000003038 -0.000000473 47 1 0.000000109 0.000000579 -0.000000622 48 1 -0.000000320 0.000005171 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001891 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 0.000000045 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.27D-11 DEPred=-1.39D-11 R=-9.14D-01 Trust test=-9.14D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.14623392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.756302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570525 2.601825 2 9 0 -3.556453 -0.945739 1.733665 3 9 0 -6.924680 -0.955651 -1.506373 4 8 0 -0.782365 0.315526 -1.214393 5 7 0 -2.183173 1.986171 0.810080 6 7 0 1.563172 -1.044161 0.236819 7 7 0 -1.974606 2.727562 -0.298810 8 7 0 -3.796948 3.457350 0.804320 9 7 0 8.658686 0.774918 -1.744822 10 6 0 -1.502783 -0.184671 -0.115634 11 6 0 -0.864160 -1.546710 0.272605 12 6 0 -1.375808 0.813210 1.054981 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773679 -2.474266 -0.935785 15 6 0 0.491470 -1.365354 0.888595 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407586 -0.220052 -1.795906 18 6 0 2.655852 -0.935381 1.065370 19 6 0 -5.260859 -0.963143 0.138703 20 6 0 -4.734914 -0.405272 -2.157407 21 6 0 -3.278542 2.424609 1.443614 22 6 0 2.396175 -1.184078 2.385803 23 6 0 -5.638406 -0.773933 -1.178595 24 6 0 3.952379 -0.572936 0.483680 25 6 0 -2.967387 3.596913 -0.254058 26 6 0 5.120588 -0.540803 1.252536 27 6 0 4.028770 -0.250227 -0.875018 28 6 0 6.331269 -0.193803 0.685544 29 6 0 5.234891 0.097450 -1.453342 30 6 0 6.394907 0.127985 -0.674322 31 6 0 7.643794 0.485077 -1.264960 32 1 0 -1.519391 -1.987158 1.024918 33 1 0 -0.332458 1.112521 1.137366 34 1 0 -1.699279 0.378658 1.995712 35 1 0 -0.097714 -2.051152 -1.674375 36 1 0 -1.754218 -2.608793 -1.389364 37 1 0 -0.395101 -3.448636 -0.632383 38 1 0 -1.020615 1.253142 -1.304487 39 1 0 -2.679146 0.062796 -2.540890 40 1 0 -5.972220 -1.247801 0.898241 41 1 0 -5.068750 -0.268261 -3.174899 42 1 0 -3.646953 1.972267 2.349080 43 1 0 3.070681 -1.162189 3.224200 44 1 0 -3.088487 4.355629 -1.008810 45 1 0 5.089029 -0.794170 2.302660 46 1 0 3.126085 -0.275590 -1.466779 47 1 0 7.228949 -0.172720 1.286095 48 1 0 5.285584 0.346201 -2.503464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942350 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852488 7 N 5.854591 4.486238 6.287089 2.842120 1.350110 8 N 7.009118 4.506519 5.881886 4.799372 2.183729 9 N 9.329629 12.816792 15.680976 9.467093 11.204489 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545009 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148034 6.361334 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310850 5.658339 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786252 3.394202 5.781254 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031237 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621286 11.064230 5.107898 6.655867 25 C 6.973550 4.993368 6.160706 4.057593 2.083716 26 C 4.694502 8.699798 12.364148 6.454757 7.741207 27 C 4.962210 8.051371 10.994285 4.856158 6.813903 28 C 6.065377 9.971510 13.457529 7.380580 8.789967 29 C 6.276753 9.409197 12.205204 6.025946 7.982357 30 C 6.749415 10.294700 13.389472 7.200006 8.901672 31 C 8.172471 11.682658 14.641530 8.428016 10.155213 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240589 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916344 2.506291 5.178961 36 H 4.821515 3.970781 5.429572 3.086544 5.112264 37 H 3.909500 4.675128 7.043737 3.828527 5.900426 38 H 5.132744 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895428 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647371 2.983570 5.846427 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060587 6.583550 44 H 7.927256 5.987041 6.570665 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933567 7.927359 46 H 4.889409 7.439641 10.073824 3.960947 6.203860 47 H 6.763424 10.822328 14.447701 8.406663 9.668270 48 H 7.096960 9.889590 12.319885 6.203439 8.333752 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022574 2.251759 0.000000 9 N 7.588298 10.907368 12.993706 0.000000 10 C 3.203596 2.955887 4.401571 10.335885 0.000000 11 C 2.479067 4.452977 5.824482 10.007226 1.553615 12 C 3.571669 2.419928 3.593915 10.417842 1.543447 13 C 4.634497 3.282764 4.147013 11.753339 1.526402 14 C 2.980113 5.376521 6.881293 10.009058 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073998 4.243045 12.870077 2.558147 17 C 5.433190 3.603215 4.520626 12.107333 2.540244 18 C 1.375602 6.059643 7.810433 6.845167 4.387777 19 C 6.825216 4.961066 4.703917 14.153524 3.846275 20 C 6.768042 4.570375 4.956960 13.451825 3.829383 21 C 6.077081 2.197288 1.320604 12.465353 3.520357 22 C 2.309027 6.450721 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022616 14.391887 4.310510 24 C 2.447714 6.828963 8.740600 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056185 4.057660 26 C 3.733666 7.964337 9.783076 4.820106 6.772574 27 C 2.818810 6.726051 8.820894 4.821162 5.583820 28 C 4.864074 8.859508 10.766885 3.501709 7.874919 29 C 4.200172 7.760624 9.897479 3.502327 6.874978 30 C 5.054678 8.771976 10.823353 2.586346 7.923598 31 C 6.447315 9.923497 12.000288 1.159432 9.242802 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009265 2.714334 4.196646 9.447838 2.149971 34 H 3.970101 3.295146 3.911263 11.019803 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451106 6.766320 10.954652 2.749904 37 H 3.220534 6.383692 7.831304 10.052213 3.485320 38 H 3.785390 2.023709 4.124758 9.701106 1.926957 39 H 5.190210 3.553066 4.895193 11.388032 2.706832 40 H 7.567105 5.763450 5.184503 15.004685 4.704684 41 H 7.498281 5.178857 5.597485 13.841092 4.699171 42 H 6.380117 3.221573 2.148081 13.023918 3.914672 43 H 3.348277 7.279882 8.623241 7.724595 5.746878 44 H 7.235140 2.096529 2.143890 12.302816 4.891477 45 H 4.094126 8.310546 9.963987 5.620195 7.047810 46 H 2.436318 6.033251 8.186643 5.638311 4.822892 47 H 5.827643 9.779007 11.618086 3.482617 8.843537 48 H 4.826864 7.952468 10.154461 3.483841 7.215642 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394538 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374464 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496033 24 C 4.918520 5.535103 6.990649 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577949 4.716044 27 C 5.190248 5.836545 7.009392 5.292784 4.106864 28 C 7.333149 7.781362 9.375352 7.636066 5.959615 29 C 6.548327 7.106711 8.274705 6.556257 5.488580 30 C 7.509682 7.990246 9.379752 7.630773 6.286760 31 C 8.881303 9.318960 10.677022 8.928601 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647362 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756039 6.230385 5.513554 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334659 6.777499 8.535794 6.905186 4.843901 46 H 4.534673 5.273690 6.173918 4.508247 3.698185 47 H 8.271241 8.664140 10.352614 8.618348 6.853759 48 H 7.007783 7.566689 8.529092 6.864934 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183942 6.830054 4.136331 4.805892 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712984 1.466531 9.227948 9.081439 25 C 4.524544 4.140084 7.341893 5.119412 4.771202 26 C 9.088655 9.062319 2.503127 10.449566 10.429622 27 C 8.083590 7.493219 2.473752 9.371930 8.858370 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398906 8.655090 3.749946 10.668657 10.007271 30 C 10.423440 9.872586 4.258851 11.734924 11.240855 31 C 11.765847 11.086573 5.685746 13.061304 12.442733 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643210 4.234827 5.203655 35 H 4.563082 3.784567 4.041445 5.579344 4.944276 36 H 3.389068 2.933425 5.317399 4.164095 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695153 7.058873 4.013364 5.210065 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392500 4.653838 8.080497 5.858782 5.166835 45 H 9.207573 9.450943 2.733345 10.575038 10.795986 46 H 7.326644 6.542191 2.658613 8.566862 7.892344 47 H 11.205720 11.074152 4.641507 12.567282 12.451740 48 H 9.739363 8.740280 4.614599 10.950931 10.054594 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886252 2.532456 9.735847 0.000000 25 C 2.086434 7.654707 5.205133 8.112648 0.000000 26 C 8.909296 3.020020 11.032711 1.398886 9.209009 27 C 8.119582 3.764359 9.686110 1.398585 8.008264 28 C 9.988955 4.399601 12.127848 2.417355 10.085503 29 C 9.289057 4.943648 10.911617 2.417915 8.997882 30 C 10.165420 5.203435 12.077598 2.792527 9.993129 31 C 11.419088 6.606939 13.342016 4.219440 11.104170 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778677 6.088963 4.650580 3.879577 34 H 2.642877 4.400802 5.188585 5.927310 4.126346 35 H 6.314425 4.843176 5.707570 4.821367 6.492531 36 H 5.973647 5.788563 4.300936 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330650 7.509963 38 H 3.744681 5.588626 5.044688 5.591313 3.222822 39 H 4.670515 7.182331 3.363508 7.316372 4.219321 40 H 4.586930 8.499820 2.156208 9.956152 5.816190 41 H 5.638001 9.353354 2.136689 9.739548 5.280777 42 H 1.077129 6.817864 4.894078 8.228465 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438340 44 H 3.127194 8.502545 5.730910 8.723077 1.077017 45 H 9.006372 2.722205 11.278183 2.156294 9.524928 46 H 7.535298 4.024986 8.783377 2.139035 7.321022 47 H 10.824893 5.058449 13.115067 3.397051 10.979411 48 H 9.656266 5.881783 11.060902 3.397835 9.150874 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699338 4.992703 6.805577 6.223947 7.036261 34 H 6.921582 6.437945 8.156834 7.749695 8.526885 35 H 6.170789 4.572764 7.095829 5.753436 6.921190 36 H 7.649782 6.266604 8.689793 7.495031 8.626092 37 H 6.513926 5.464368 7.587814 6.704141 7.674515 38 H 6.889919 5.285911 7.752681 6.363108 7.526822 39 H 8.694266 6.918760 9.574095 7.988488 9.264273 40 H 11.120960 10.205851 12.350384 11.529917 12.542391 41 H 11.113013 9.383744 12.036153 10.452872 11.739903 42 H 9.186278 8.616903 10.345247 9.841774 10.648065 43 H 2.911305 4.307342 4.244288 5.305648 5.283323 44 H 9.822303 8.478630 10.597168 9.359932 10.388437 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353768 3.321064 0.000000 34 H 9.896277 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972072 2.479232 4.892860 4.822441 1.768374 38 H 8.698475 4.021748 2.540862 3.480894 3.450641 39 H 10.410062 4.273445 4.487586 4.651953 3.447232 40 H 13.895256 4.515571 6.118432 4.701897 6.463246 41 H 12.877273 5.761165 6.552453 6.205405 5.490125 42 H 11.947970 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594620 5.160998 5.901273 44 H 11.411776 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835719 5.863949 6.895713 6.655758 46 H 4.585743 5.542425 4.546421 5.975033 3.686272 47 H 2.666960 8.938336 7.671300 8.973340 8.122370 48 H 2.667270 8.012598 6.738344 8.308547 5.951016 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386701 0.000000 40 H 4.987682 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208423 6.989267 4.556681 5.338028 4.228551 43 H 6.830613 5.666808 6.563652 8.233915 9.337637 44 H 7.101286 8.264537 3.740180 4.576380 6.584162 45 H 7.984605 6.762865 7.384494 9.194504 11.159274 46 H 5.409915 4.812815 4.422497 5.913453 9.450803 47 H 9.684514 8.516943 8.763533 10.624106 13.250551 48 H 7.715699 7.083213 6.482919 7.969858 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128280 0.000000 43 H 10.392204 7.464399 0.000000 44 H 5.476654 4.155445 9.289781 0.000000 45 H 11.552519 9.163663 2.249089 10.215578 0.000000 46 H 8.370964 8.092447 4.774350 7.763944 4.281442 47 H 13.082163 11.136254 4.693239 11.498783 2.449257 48 H 10.394259 10.294732 6.323541 9.403966 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258415684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860206794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 755. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000718 -0.000003370 -0.000001968 2 9 0.000000366 -0.000003519 -0.000000951 3 9 0.000000229 -0.000000188 -0.000000670 4 8 -0.000000329 0.000001447 0.000000621 5 7 -0.000000850 -0.000001811 0.000003104 6 7 0.000000264 0.000000172 -0.000001481 7 7 -0.000000644 -0.000000245 0.000003974 8 7 -0.000001128 -0.000002532 0.000005475 9 7 -0.000000428 0.000005169 0.000000590 10 6 0.000000061 -0.000000278 0.000000006 11 6 0.000000460 -0.000000703 -0.000001893 12 6 -0.000000260 -0.000001902 0.000001320 13 6 0.000000057 -0.000000300 -0.000000085 14 6 0.000000723 0.000001042 -0.000003241 15 6 0.000000577 -0.000001006 -0.000001801 16 6 0.000000140 -0.000001898 -0.000000659 17 6 -0.000000062 0.000001359 0.000000075 18 6 0.000000227 -0.000000678 -0.000001358 19 6 0.000000443 -0.000001890 -0.000000777 20 6 -0.000000079 0.000001418 -0.000000111 21 6 -0.000000780 -0.000003015 0.000003667 22 6 0.000000455 -0.000002463 -0.000001537 23 6 0.000000049 -0.000000256 -0.000000482 24 6 0.000000254 0.000000632 -0.000000932 25 6 -0.000001262 -0.000000685 0.000005137 26 6 0.000000268 -0.000000039 -0.000000885 27 6 0.000000022 0.000002522 -0.000000627 28 6 0.000000096 0.000001129 -0.000000546 29 6 -0.000000156 0.000003675 -0.000000095 30 6 -0.000000140 0.000003010 -0.000000236 31 6 -0.000000297 0.000004253 0.000000298 32 1 0.000000725 -0.000001932 -0.000002491 33 1 -0.000000319 -0.000001659 0.000001692 34 1 0.000000006 -0.000003284 0.000000712 35 1 0.000000509 0.000002240 -0.000002650 36 1 0.000000728 0.000001335 -0.000003302 37 1 0.000001040 0.000000742 -0.000004552 38 1 -0.000000514 0.000001449 0.000001921 39 1 -0.000000195 0.000002629 0.000000383 40 1 0.000000447 -0.000003178 -0.000001178 41 1 -0.000000171 0.000002703 0.000000095 42 1 -0.000000437 -0.000004348 0.000002949 43 1 0.000000561 -0.000003422 -0.000001668 44 1 -0.000001520 0.000000428 0.000006259 45 1 0.000000391 -0.000001480 -0.000001318 46 1 -0.000000040 0.000003009 -0.000000447 47 1 0.000000120 0.000000597 -0.000000593 48 1 -0.000000322 0.000005122 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001891 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 0.000000049 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= -5.28D-11 DEPred=-1.76D-11 R= 3.00D+00 Trust test= 3.00D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.57550132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.909100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570492 2.601822 2 9 0 -3.556458 -0.945766 1.733654 3 9 0 -6.924671 -0.955660 -1.506397 4 8 0 -0.782368 0.315559 -1.214376 5 7 0 -2.183200 1.986168 0.810109 6 7 0 1.563179 -1.044153 0.236812 7 7 0 -1.974632 2.727575 -0.298770 8 7 0 -3.796995 3.457326 0.804351 9 7 0 8.658714 0.774843 -1.744837 10 6 0 -1.502787 -0.184656 -0.115626 11 6 0 -0.864154 -1.546695 0.272599 12 6 0 -1.375825 0.813213 1.055001 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773668 -2.474238 -0.935801 15 6 0 0.491476 -1.365337 0.888590 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407583 -0.220028 -1.795905 18 6 0 2.655858 -0.935367 1.065364 19 6 0 -5.260856 -0.963162 0.138686 20 6 0 -4.734908 -0.405253 -2.157415 21 6 0 -3.278581 2.424584 1.443638 22 6 0 2.396178 -1.184049 2.385799 23 6 0 -5.638401 -0.773937 -1.178612 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967425 3.596912 -0.254018 26 6 0 5.120585 -0.540739 1.252546 27 6 0 4.028798 -0.250308 -0.875044 28 6 0 6.331271 -0.193757 0.685551 29 6 0 5.234924 0.097351 -1.453370 30 6 0 6.394927 0.127948 -0.674334 31 6 0 7.643818 0.485020 -1.264973 32 1 0 -1.519381 -1.987156 1.024908 33 1 0 -0.332478 1.112533 1.137394 34 1 0 -1.699296 0.378647 1.995725 35 1 0 -0.097706 -2.051113 -1.674387 36 1 0 -1.754206 -2.608766 -1.389380 37 1 0 -0.395083 -3.448608 -0.632408 38 1 0 -1.020623 1.253175 -1.304460 39 1 0 -2.679141 0.062837 -2.540882 40 1 0 -5.972219 -1.247838 0.898216 41 1 0 -5.068740 -0.268230 -3.174906 42 1 0 -3.646994 1.972228 2.349095 43 1 0 3.070682 -1.162157 3.224197 44 1 0 -3.088528 4.355636 -1.008762 45 1 0 5.089014 -0.794037 2.302685 46 1 0 3.126123 -0.275718 -1.466818 47 1 0 7.228941 -0.172624 1.286116 48 1 0 5.285630 0.346037 -2.503506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942330 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852513 7 N 5.854569 4.486241 6.287088 2.842120 1.350110 8 N 7.009099 4.506515 5.881868 4.799368 2.183728 9 N 9.329630 12.816818 15.680988 9.467120 11.204560 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953966 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248167 9.919724 4.310851 5.658358 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786235 3.394199 5.781240 4.212375 1.339189 22 C 1.710787 5.992992 10.103445 5.031227 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107908 6.655903 25 C 6.973529 4.993368 6.160695 4.057590 2.083716 26 C 4.694501 8.699804 12.364147 6.454751 7.741208 27 C 4.962213 8.051402 10.994299 4.856199 6.813992 28 C 6.065376 9.971521 13.457531 7.380582 8.789984 29 C 6.276755 9.409230 12.205220 6.025988 7.982451 30 C 6.749416 10.294723 13.389482 7.200028 8.901731 31 C 8.172472 11.682684 14.641541 8.428042 10.155279 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178962 36 H 4.821523 3.970771 5.429564 3.086547 5.112260 37 H 3.909517 4.675122 7.043732 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936103 2.573927 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588622 4.749471 5.411930 42 H 5.647358 2.983564 5.846411 4.863019 2.123997 43 H 2.443170 6.796141 11.060211 6.060576 6.583544 44 H 7.927234 5.987042 6.570654 4.656486 3.121263 45 H 4.424295 8.665506 12.604121 6.933545 7.927321 46 H 4.889413 7.439683 10.073845 3.961015 6.203986 47 H 6.763422 10.822332 14.447699 8.406656 9.668266 48 H 7.096962 9.889631 12.319906 6.203498 8.333877 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022598 2.251759 0.000000 9 N 7.588300 10.907443 12.993797 0.000000 10 C 3.203607 2.955887 4.401566 10.335911 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571693 2.419927 3.593915 10.417895 1.543447 13 C 4.634504 3.282763 4.147002 11.753360 1.526402 14 C 2.980103 5.376521 6.881285 10.009041 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503393 4.073999 4.243036 12.870099 2.558148 17 C 5.433194 3.603210 4.520609 12.107349 2.540244 18 C 1.375602 6.059657 7.810454 6.845168 4.387782 19 C 6.825222 4.961066 4.703904 14.153542 3.846275 20 C 6.768044 4.570371 4.956940 13.451839 3.829383 21 C 6.077106 2.197288 1.320604 12.465434 3.520353 22 C 2.309027 6.450713 7.899287 7.753630 4.738970 23 C 7.344331 5.143725 5.022599 14.391901 4.310510 24 C 2.447715 6.828995 8.740641 5.378872 5.501715 25 C 6.504366 1.320374 1.351967 12.056273 4.057656 26 C 3.733668 7.964331 9.783079 4.820105 6.772573 27 C 2.818810 6.726146 8.820994 4.821162 5.583856 28 C 4.864076 8.859520 10.766907 3.501709 7.874924 29 C 4.200173 7.760726 9.897590 3.502327 6.875015 30 C 5.054680 8.772036 10.823425 2.586346 7.923620 31 C 6.447317 9.923567 12.000371 1.159432 9.242826 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009296 2.714332 4.196647 9.447901 2.149972 34 H 3.970123 3.295145 3.911263 11.019852 2.194021 35 H 2.724920 5.315170 7.083204 9.201407 2.808496 36 H 4.012176 5.451105 6.766307 10.954637 2.749904 37 H 3.220519 6.383692 7.831297 10.052178 3.485320 38 H 3.785402 2.023709 4.124755 9.701150 1.926958 39 H 5.190212 3.553059 4.895175 11.388047 2.706831 40 H 7.567111 5.763452 5.184493 15.004705 4.704684 41 H 7.498282 5.178852 5.597463 13.841102 4.699171 42 H 6.380141 3.221573 2.148080 13.023995 3.914667 43 H 3.348277 7.279870 8.623240 7.724595 5.746872 44 H 7.235161 2.096529 2.143890 12.302909 4.891474 45 H 4.094130 8.310500 9.963947 5.620195 7.047794 46 H 2.436317 6.033391 8.186781 5.638310 4.822947 47 H 5.827646 9.778996 11.618085 3.482617 8.843534 48 H 4.826863 7.952608 10.154610 3.483842 7.215692 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394554 5.859306 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535133 6.990658 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155767 26 C 6.147304 6.638943 8.275038 6.577955 4.716045 27 C 5.190248 5.836617 7.009420 5.292753 4.106865 28 C 7.333151 7.781376 9.375356 7.636067 5.959617 29 C 6.548328 7.106784 8.274734 6.556227 5.488581 30 C 7.509684 7.990292 9.379769 7.630759 6.286761 31 C 8.881305 9.319010 10.677042 8.928585 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327187 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777471 8.535783 6.905208 4.843904 46 H 4.534673 5.273791 6.173959 4.508197 3.698186 47 H 8.271244 8.664138 10.352612 8.618358 6.853760 48 H 7.007784 7.566783 8.529131 6.864892 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183928 6.830076 4.136320 4.805877 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712990 1.466531 9.227957 9.081443 25 C 4.524540 4.140070 7.341910 5.119406 4.771188 26 C 9.088657 9.062315 2.503128 10.449567 10.429618 27 C 8.083617 7.493241 2.473753 9.371952 8.858387 28 C 10.279479 10.050054 3.768673 11.630497 11.427489 29 C 9.398934 8.655113 3.749947 10.668680 10.007289 30 C 10.423458 9.872598 4.258852 11.734939 11.240865 31 C 11.765868 11.086588 5.685746 13.061321 12.442745 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623429 5.440114 5.704456 34 H 2.948088 4.201561 4.643228 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579336 4.944270 36 H 3.389058 2.933426 5.317396 4.164084 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348683 4.695139 7.058896 4.013350 5.210048 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392496 4.653825 8.080512 5.858776 5.166820 45 H 9.207565 9.450930 2.733346 10.575032 10.795975 46 H 7.326681 6.542225 2.658615 8.566892 7.892370 47 H 11.205721 11.074147 4.641508 12.567282 12.451735 48 H 9.739399 8.740313 4.614600 10.950961 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761878 8.799300 0.000000 24 C 7.886292 2.532456 9.735854 0.000000 25 C 2.086434 7.654702 5.205122 8.112685 0.000000 26 C 8.909302 3.020017 11.032710 1.398887 9.209007 27 C 8.119675 3.764361 9.686127 1.398585 8.008365 28 C 9.988977 4.399599 12.127850 2.417356 10.085520 29 C 9.289157 4.943650 10.911637 2.417915 8.997994 30 C 10.165485 5.203435 12.077610 2.792527 9.993198 31 C 11.419163 6.606940 13.342030 4.219441 11.104250 32 H 4.767973 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650618 3.879576 34 H 2.642878 4.400805 5.188585 5.927340 4.126345 35 H 6.314421 4.843178 5.707562 4.821359 6.492528 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693501 5.911394 5.330633 7.509958 38 H 3.744678 5.588614 5.044689 5.591329 3.222820 39 H 4.670501 7.182325 3.363508 7.316375 4.219306 40 H 4.586922 8.499826 2.156208 9.956163 5.816186 41 H 5.637984 9.353351 2.136689 9.739550 5.280760 42 H 1.077129 6.817871 4.894061 8.228504 3.142866 43 H 7.506547 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502538 5.730899 8.723113 1.077017 45 H 9.006338 2.722201 11.278176 2.156295 9.524882 46 H 7.535424 4.024990 8.783402 2.139035 7.321166 47 H 10.824894 5.058446 13.115065 3.397051 10.979403 48 H 9.656397 5.881786 11.060928 3.397835 9.151027 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699340 4.992792 6.805594 6.224035 7.036316 34 H 6.921587 6.438008 8.156850 7.749760 8.526928 35 H 6.170797 4.572733 7.095831 5.753406 6.921177 36 H 7.649788 6.266578 8.689795 7.495005 8.626080 37 H 6.513936 5.464314 7.587813 6.704087 7.674487 38 H 6.889909 5.285973 7.752683 6.363173 7.526857 39 H 8.694259 6.918781 9.574092 7.988510 9.264284 40 H 11.120964 10.205873 12.350391 11.529940 12.542407 41 H 11.113008 9.383757 12.036151 10.452886 11.739910 42 H 9.186287 8.616990 10.345271 9.841868 10.648129 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822298 8.478733 10.597183 9.360049 10.388508 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353828 3.321063 0.000000 34 H 9.896324 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972040 2.479231 4.892865 4.822441 1.768374 38 H 8.698515 4.021748 2.540860 3.480893 3.450643 39 H 10.410075 4.273450 4.487583 4.651950 3.447232 40 H 13.895274 4.515574 6.118433 4.701898 6.463237 41 H 12.877281 5.761172 6.552451 6.205403 5.490119 42 H 11.948042 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156178 4.594613 5.160999 5.901276 44 H 11.411860 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863914 6.895691 6.655780 46 H 4.585742 5.542421 4.546546 5.975120 3.686216 47 H 2.666960 8.938338 7.671298 8.973341 8.122380 48 H 2.667270 8.012594 6.738457 8.308630 5.950972 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987670 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989259 4.556679 5.338014 4.228539 43 H 6.830616 5.666816 6.563638 8.233907 9.337644 44 H 7.101280 8.264533 3.740178 4.576364 6.584159 45 H 7.984625 6.762902 7.384459 9.194488 11.159271 46 H 5.409873 4.812730 4.422599 5.913487 9.450832 47 H 9.684523 8.516957 8.763521 10.624098 13.250553 48 H 7.715661 7.083138 6.483011 7.969892 11.868079 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392200 7.464405 0.000000 44 H 5.476637 4.155445 9.289771 0.000000 45 H 11.552508 9.163635 2.249079 10.215527 0.000000 46 H 8.370986 8.092562 4.774356 7.764093 4.281443 47 H 13.082157 11.136259 4.693234 11.498772 2.449256 48 H 10.394281 10.294853 6.323545 9.404130 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250262926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852053946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3100. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3100 1168. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2780 2556. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003280 -0.000002166 2 9 0.000000427 -0.000003557 -0.000000865 3 9 0.000000115 -0.000000202 -0.000000700 4 8 -0.000000106 0.000001362 0.000000632 5 7 -0.000000378 -0.000001841 0.000002916 6 7 0.000000388 0.000000192 -0.000001318 7 7 -0.000001260 -0.000000237 0.000004050 8 7 -0.000001075 -0.000002147 0.000004784 9 7 -0.000000393 0.000005244 0.000000593 10 6 -0.000000021 -0.000000395 -0.000000033 11 6 0.000000519 -0.000000607 -0.000001947 12 6 -0.000000184 -0.000001889 0.000001377 13 6 0.000000063 -0.000000309 -0.000000309 14 6 0.000000692 0.000001007 -0.000003155 15 6 0.000000372 -0.000001122 -0.000001740 16 6 0.000000361 -0.000001891 -0.000000619 17 6 -0.000000114 0.000001334 0.000000074 18 6 0.000000470 -0.000000514 -0.000001302 19 6 0.000000136 -0.000001924 -0.000000849 20 6 -0.000000024 0.000001402 -0.000000058 21 6 -0.000000654 -0.000003085 0.000003717 22 6 0.000000593 -0.000002525 -0.000001781 23 6 0.000000227 -0.000000193 -0.000000574 24 6 0.000000118 0.000000608 -0.000000919 25 6 -0.000001177 -0.000000545 0.000005421 26 6 0.000000189 -0.000000069 -0.000001046 27 6 -0.000000049 0.000002493 -0.000000346 28 6 0.000000062 0.000001105 -0.000000591 29 6 -0.000000189 0.000003709 -0.000000106 30 6 -0.000000112 0.000002992 -0.000000031 31 6 -0.000000235 0.000004189 0.000000217 32 1 0.000000648 -0.000001872 -0.000002466 33 1 -0.000000310 -0.000001681 0.000001679 34 1 -0.000000036 -0.000003303 0.000000841 35 1 0.000000528 0.000002278 -0.000002683 36 1 0.000000711 0.000001322 -0.000003326 37 1 0.000001053 0.000000726 -0.000004568 38 1 -0.000000550 0.000001452 0.000001933 39 1 -0.000000270 0.000002578 0.000000442 40 1 0.000000426 -0.000003180 -0.000001126 41 1 -0.000000165 0.000002687 0.000000158 42 1 -0.000000585 -0.000004475 0.000003250 43 1 0.000000585 -0.000003420 -0.000001674 44 1 -0.000001523 0.000000312 0.000006388 45 1 0.000000386 -0.000001524 -0.000001300 46 1 -0.000000050 0.000003040 -0.000000474 47 1 0.000000111 0.000000579 -0.000000624 48 1 -0.000000319 0.000005175 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006388 RMS 0.000001892 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 0.000000052 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= 1.82D-11 DEPred=-1.91D-11 R=-9.53D-01 Trust test=-9.53D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.16431939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00001 -0.00001 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 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D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.249319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570528 2.601825 2 9 0 -3.556452 -0.945737 1.733666 3 9 0 -6.924681 -0.955650 -1.506371 4 8 0 -0.782365 0.315523 -1.214395 5 7 0 -2.183171 1.986171 0.810077 6 7 0 1.563171 -1.044162 0.236819 7 7 0 -1.974604 2.727560 -0.298814 8 7 0 -3.796944 3.457352 0.804317 9 7 0 8.658684 0.774924 -1.744820 10 6 0 -1.502783 -0.184672 -0.115634 11 6 0 -0.864160 -1.546712 0.272605 12 6 0 -1.375806 0.813210 1.054979 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773680 -2.474268 -0.935784 15 6 0 0.491469 -1.365356 0.888596 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407587 -0.220055 -1.795906 18 6 0 2.655851 -0.935382 1.065371 19 6 0 -5.260859 -0.963141 0.138705 20 6 0 -4.734915 -0.405273 -2.157407 21 6 0 -3.278539 2.424611 1.443612 22 6 0 2.396175 -1.184081 2.385803 23 6 0 -5.638407 -0.773933 -1.178594 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967384 3.596913 -0.254062 26 6 0 5.120588 -0.540809 1.252536 27 6 0 4.028768 -0.250220 -0.875016 28 6 0 6.331269 -0.193807 0.685543 29 6 0 5.234889 0.097459 -1.453339 30 6 0 6.394905 0.127989 -0.674321 31 6 0 7.643792 0.485082 -1.264958 32 1 0 -1.519392 -1.987159 1.024919 33 1 0 -0.332456 1.112519 1.137363 34 1 0 -1.699277 0.378659 1.995711 35 1 0 -0.097715 -2.051156 -1.674374 36 1 0 -1.754219 -2.608795 -1.389363 37 1 0 -0.395102 -3.448638 -0.632381 38 1 0 -1.020614 1.253139 -1.304490 39 1 0 -2.679146 0.062792 -2.540891 40 1 0 -5.972220 -1.247798 0.898243 41 1 0 -5.068751 -0.268264 -3.174898 42 1 0 -3.646949 1.972271 2.349079 43 1 0 3.070681 -1.162192 3.224200 44 1 0 -3.088483 4.355629 -1.008814 45 1 0 5.089030 -0.794181 2.302658 46 1 0 3.126082 -0.275579 -1.466776 47 1 0 7.228950 -0.172728 1.286094 48 1 0 5.285581 0.346215 -2.503460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522112 4.239976 6.279266 0.000000 5 N 4.942352 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075110 4.852486 7 N 5.854593 4.486238 6.287089 2.842120 1.350110 8 N 7.009119 4.506519 5.881887 4.799372 2.183729 9 N 9.329629 12.816789 15.680975 9.467090 11.204483 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803682 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919721 4.310849 5.658338 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786253 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621285 11.064230 5.107897 6.655864 25 C 6.973552 4.993368 6.160707 4.057594 2.083716 26 C 4.694502 8.699798 12.364148 6.454758 7.741207 27 C 4.962210 8.051368 10.994284 4.856155 6.813895 28 C 6.065377 9.971509 13.457529 7.380580 8.789965 29 C 6.276753 9.409194 12.205203 6.025943 7.982349 30 C 6.749415 10.294698 13.389472 7.200004 8.901667 31 C 8.172471 11.682656 14.641529 8.428014 10.155207 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240592 3.871194 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909498 4.675128 7.043738 3.828527 5.900426 38 H 5.132746 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647372 2.983570 5.846429 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060588 6.583550 44 H 7.927258 5.987041 6.570666 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933569 7.927362 46 H 4.889409 7.439637 10.073822 3.960941 6.203849 47 H 6.763424 10.822327 14.447701 8.406663 9.668270 48 H 7.096959 9.889586 12.319883 6.203434 8.333741 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907361 12.993698 0.000000 10 C 3.203595 2.955887 4.401571 10.335883 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571667 2.419928 3.593915 10.417837 1.543447 13 C 4.634497 3.282764 4.147014 11.753337 1.526402 14 C 2.980113 5.376521 6.881293 10.009060 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073998 4.243046 12.870075 2.558147 17 C 5.433190 3.603215 4.520628 12.107331 2.540244 18 C 1.375602 6.059642 7.810431 6.845167 4.387776 19 C 6.825216 4.961065 4.703918 14.153523 3.846275 20 C 6.768041 4.570376 4.956962 13.451824 3.829383 21 C 6.077079 2.197288 1.320604 12.465346 3.520358 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022618 14.391885 4.310510 24 C 2.447714 6.828960 8.740597 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056178 4.057660 26 C 3.733665 7.964337 9.783075 4.820106 6.772574 27 C 2.818810 6.726043 8.820885 4.821162 5.583817 28 C 4.864073 8.859507 10.766883 3.501709 7.874918 29 C 4.200172 7.760615 9.897469 3.502327 6.874974 30 C 5.054678 8.771970 10.823347 2.586346 7.923596 31 C 6.447315 9.923491 12.000280 1.159432 9.242800 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009262 2.714334 4.196646 9.447833 2.149971 34 H 3.970099 3.295146 3.911263 11.019798 2.194021 35 H 2.724929 5.315168 7.083210 9.201424 2.808496 36 H 4.012184 5.451106 6.766321 10.954654 2.749904 37 H 3.220536 6.383692 7.831304 10.052216 3.485320 38 H 3.785389 2.023709 4.124758 9.701103 1.926957 39 H 5.190210 3.553066 4.895194 11.388031 2.706832 40 H 7.567104 5.763450 5.184504 15.004684 4.704684 41 H 7.498281 5.178858 5.597487 13.841092 4.699171 42 H 6.380114 3.221573 2.148081 13.023911 3.914673 43 H 3.348277 7.279883 8.623241 7.724595 5.746878 44 H 7.235138 2.096529 2.143890 12.302808 4.891477 45 H 4.094125 8.310550 9.963990 5.620195 7.047811 46 H 2.436318 6.033239 8.186631 5.638311 4.822887 47 H 5.827643 9.779008 11.618086 3.482617 8.843537 48 H 4.826864 7.952456 10.154448 3.483842 7.215638 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523498 3.431475 5.994570 5.374463 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535100 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638941 8.275039 6.577948 4.716044 27 C 5.190248 5.836539 7.009390 5.292786 4.106864 28 C 7.333149 7.781360 9.375352 7.636066 5.959615 29 C 6.548327 7.106705 8.274702 6.556260 5.488580 30 C 7.509682 7.990242 9.379750 7.630775 6.286759 31 C 8.881303 9.318955 10.677021 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756041 6.230386 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777501 8.535795 6.905184 4.843901 46 H 4.534673 5.273681 6.173914 4.508251 3.698185 47 H 8.271241 8.664140 10.352615 8.618347 6.853759 48 H 7.007783 7.566680 8.529088 6.864938 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183944 6.830052 4.136332 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140085 7.341892 5.119413 4.771204 26 C 9.088655 9.062320 2.503127 10.449565 10.429622 27 C 8.083588 7.493218 2.473751 9.371929 8.858369 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398903 8.655088 3.749946 10.668655 10.007269 30 C 10.423438 9.872585 4.258851 11.734923 11.240855 31 C 11.765846 11.086572 5.685745 13.061303 12.442732 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117499 4.453790 3.623405 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695155 7.058870 4.013365 5.210067 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392500 4.653839 8.080496 5.858782 5.166836 45 H 9.207573 9.450944 2.733345 10.575039 10.795986 46 H 7.326641 6.542189 2.658613 8.566860 7.892342 47 H 11.205720 11.074153 4.641507 12.567282 12.451740 48 H 9.739360 8.740277 4.614599 10.950928 10.054592 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886249 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205134 8.112645 0.000000 26 C 8.909296 3.020020 11.032711 1.398886 9.209009 27 C 8.119574 3.764359 9.686109 1.398585 8.008255 28 C 9.988953 4.399601 12.127847 2.417355 10.085502 29 C 9.289048 4.943648 10.911616 2.417915 8.997873 30 C 10.165414 5.203435 12.077597 2.792526 9.993123 31 C 11.419082 6.606939 13.342015 4.219440 11.104163 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650577 3.879577 34 H 2.642877 4.400802 5.188586 5.927307 4.126346 35 H 6.314425 4.843175 5.707571 4.821368 6.492531 36 H 5.973648 5.788562 4.300937 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330651 7.509963 38 H 3.744681 5.588627 5.044688 5.591311 3.222823 39 H 4.670517 7.182332 3.363508 7.316372 4.219322 40 H 4.586931 8.499820 2.156208 9.956151 5.816190 41 H 5.638002 9.353355 2.136689 9.739548 5.280778 42 H 1.077129 6.817863 4.894079 8.228461 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723074 1.077017 45 H 9.006375 2.722206 11.278184 2.156294 9.524932 46 H 7.535287 4.024985 8.783375 2.139035 7.321010 47 H 10.824892 5.058449 13.115068 3.397051 10.979412 48 H 9.656254 5.881783 11.060900 3.397835 9.150860 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992695 6.805575 6.223939 7.036256 34 H 6.921581 6.437939 8.156833 7.749689 8.526881 35 H 6.170789 4.572767 7.095829 5.753439 6.921192 36 H 7.649781 6.266606 8.689793 7.495033 8.626093 37 H 6.513925 5.464373 7.587814 6.704146 7.674518 38 H 6.889920 5.285905 7.752681 6.363102 7.526819 39 H 8.694266 6.918759 9.574095 7.988486 9.264272 40 H 11.120960 10.205850 12.350383 11.529915 12.542390 41 H 11.113014 9.383743 12.036154 10.452871 11.739903 42 H 9.186277 8.616895 10.345244 9.841765 10.648059 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822304 8.478621 10.597166 9.359922 10.388430 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353763 3.321064 0.000000 34 H 9.896273 2.563569 1.772995 0.000000 35 H 8.156657 3.051466 4.239081 4.683858 0.000000 36 H 9.894956 2.504063 4.717407 4.515154 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698471 4.021747 2.540862 3.480894 3.450641 39 H 10.410061 4.273445 4.487587 4.651953 3.447233 40 H 13.895254 4.515571 6.118432 4.701897 6.463247 41 H 12.877272 5.761164 6.552453 6.205406 5.490125 42 H 11.947963 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901273 44 H 11.411769 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863952 6.895715 6.655757 46 H 4.585743 5.542425 4.546410 5.975026 3.686277 47 H 2.666960 8.938336 7.671300 8.973339 8.122369 48 H 2.667270 8.012599 6.738335 8.308539 5.951020 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208425 6.989268 4.556682 5.338029 4.228552 43 H 6.830613 5.666807 6.563654 8.233916 9.337637 44 H 7.101287 8.264538 3.740180 4.576381 6.584162 45 H 7.984603 6.762862 7.384497 9.194505 11.159274 46 H 5.409919 4.812822 4.422489 5.913450 9.450800 47 H 9.684513 8.516942 8.763534 10.624107 13.250551 48 H 7.715703 7.083220 6.482911 7.969856 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476656 4.155445 9.289782 0.000000 45 H 11.552520 9.163664 2.249090 10.215582 0.000000 46 H 8.370963 8.092436 4.774349 7.763932 4.281442 47 H 13.082164 11.136253 4.693240 11.498784 2.449258 48 H 10.394257 10.294721 6.323541 9.403952 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259131340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860922458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2257 1717. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000728 -0.000003380 -0.000001956 2 9 0.000000366 -0.000003516 -0.000000956 3 9 0.000000236 -0.000000187 -0.000000669 4 8 -0.000000347 0.000001450 0.000000615 5 7 -0.000000888 -0.000001812 0.000003118 6 7 0.000000255 0.000000167 -0.000001494 7 7 -0.000000591 -0.000000237 0.000003977 8 7 -0.000001128 -0.000002551 0.000005530 9 7 -0.000000425 0.000005165 0.000000587 10 6 0.000000066 -0.000000268 0.000000015 11 6 0.000000458 -0.000000715 -0.000001891 12 6 -0.000000266 -0.000001905 0.000001316 13 6 0.000000062 -0.000000299 -0.000000072 14 6 0.000000725 0.000001047 -0.000003245 15 6 0.000000586 -0.000000992 -0.000001804 16 6 0.000000129 -0.000001897 -0.000000661 17 6 -0.000000058 0.000001361 0.000000076 18 6 0.000000215 -0.000000690 -0.000001363 19 6 0.000000459 -0.000001889 -0.000000773 20 6 -0.000000082 0.000001419 -0.000000115 21 6 -0.000000791 -0.000003010 0.000003655 22 6 0.000000443 -0.000002455 -0.000001517 23 6 0.000000037 -0.000000262 -0.000000475 24 6 0.000000266 0.000000634 -0.000000933 25 6 -0.000001277 -0.000000708 0.000005113 26 6 0.000000275 -0.000000035 -0.000000878 27 6 0.000000027 0.000002522 -0.000000641 28 6 0.000000097 0.000001131 -0.000000550 29 6 -0.000000147 0.000003674 -0.000000092 30 6 -0.000000137 0.000003012 -0.000000248 31 6 -0.000000318 0.000004252 0.000000311 32 1 0.000000730 -0.000001937 -0.000002492 33 1 -0.000000319 -0.000001659 0.000001692 34 1 0.000000007 -0.000003279 0.000000704 35 1 0.000000507 0.000002237 -0.000002648 36 1 0.000000729 0.000001335 -0.000003301 37 1 0.000001039 0.000000742 -0.000004551 38 1 -0.000000514 0.000001450 0.000001918 39 1 -0.000000189 0.000002634 0.000000379 40 1 0.000000449 -0.000003178 -0.000001181 41 1 -0.000000171 0.000002704 0.000000092 42 1 -0.000000427 -0.000004340 0.000002929 43 1 0.000000560 -0.000003422 -0.000001668 44 1 -0.000001520 0.000000437 0.000006251 45 1 0.000000392 -0.000001477 -0.000001319 46 1 -0.000000040 0.000003007 -0.000000446 47 1 0.000000118 0.000000598 -0.000000592 48 1 -0.000000323 0.000005118 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000056 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= 2.73D-12 DEPred=-2.25D-11 R=-1.21D-01 Trust test=-1.21D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.83666976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.567706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570489 2.601822 2 9 0 -3.556459 -0.945768 1.733654 3 9 0 -6.924670 -0.955661 -1.506399 4 8 0 -0.782368 0.315562 -1.214375 5 7 0 -2.183203 1.986168 0.810111 6 7 0 1.563180 -1.044153 0.236811 7 7 0 -1.974634 2.727576 -0.298767 8 7 0 -3.796999 3.457324 0.804353 9 7 0 8.658716 0.774837 -1.744839 10 6 0 -1.502787 -0.184655 -0.115625 11 6 0 -0.864153 -1.546694 0.272599 12 6 0 -1.375827 0.813213 1.055002 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474236 -0.935802 15 6 0 0.491476 -1.365335 0.888590 16 6 0 -3.929330 -0.768462 0.445783 17 6 0 -3.407582 -0.220026 -1.795905 18 6 0 2.655859 -0.935366 1.065364 19 6 0 -5.260856 -0.963164 0.138684 20 6 0 -4.734907 -0.405252 -2.157415 21 6 0 -3.278585 2.424582 1.443640 22 6 0 2.396179 -1.184046 2.385799 23 6 0 -5.638400 -0.773937 -1.178613 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967429 3.596912 -0.254015 26 6 0 5.120586 -0.540735 1.252546 27 6 0 4.028800 -0.250313 -0.875046 28 6 0 6.331271 -0.193755 0.685551 29 6 0 5.234926 0.097343 -1.453372 30 6 0 6.394928 0.127945 -0.674335 31 6 0 7.643820 0.485016 -1.264974 32 1 0 -1.519380 -1.987155 1.024908 33 1 0 -0.332480 1.112534 1.137396 34 1 0 -1.699297 0.378646 1.995726 35 1 0 -0.097705 -2.051110 -1.674388 36 1 0 -1.754205 -2.608764 -1.389380 37 1 0 -0.395082 -3.448606 -0.632410 38 1 0 -1.020624 1.253178 -1.304457 39 1 0 -2.679141 0.062840 -2.540882 40 1 0 -5.972218 -1.247841 0.898214 41 1 0 -5.068739 -0.268227 -3.174906 42 1 0 -3.646998 1.972224 2.349096 43 1 0 3.070683 -1.162154 3.224197 44 1 0 -3.088531 4.355636 -1.008758 45 1 0 5.089013 -0.794028 2.302687 46 1 0 3.126126 -0.275727 -1.466821 47 1 0 7.228941 -0.172618 1.286117 48 1 0 5.285633 0.346026 -2.503509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522094 4.239977 6.279265 0.000000 5 N 4.942329 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075120 4.852515 7 N 5.854567 4.486242 6.287088 2.842120 1.350110 8 N 7.009098 4.506515 5.881866 4.799367 2.183728 9 N 9.329630 12.816821 15.680989 9.467122 11.204566 10 C 3.788353 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544989 2.882662 6.362339 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823167 14 C 3.953966 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196502 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248169 9.919724 4.310851 5.658359 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786234 3.394199 5.781238 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031226 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621304 11.064236 5.107909 6.655906 25 C 6.973527 4.993368 6.160694 4.057590 2.083716 26 C 4.694501 8.699805 12.364147 6.454751 7.741209 27 C 4.962213 8.051405 10.994300 4.856202 6.813999 28 C 6.065376 9.971522 13.457531 7.380582 8.789986 29 C 6.276755 9.409233 12.205221 6.025991 7.982459 30 C 6.749416 10.294725 13.389482 7.200030 8.901736 31 C 8.172472 11.682686 14.641542 8.428044 10.155285 32 H 2.789563 2.395099 6.057117 3.295464 4.034117 33 H 3.240563 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430380 3.339085 2.055231 35 H 4.384619 4.979910 6.916334 2.506294 5.178962 36 H 4.821524 3.970770 5.429563 3.086548 5.112260 37 H 3.909519 4.675121 7.043732 3.828529 5.900425 38 H 5.132723 4.527244 6.306942 0.971598 2.521957 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936103 2.573927 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588622 4.749471 5.411930 42 H 5.647357 2.983563 5.846409 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060575 6.583544 44 H 7.927232 5.987042 6.570654 4.656486 3.121263 45 H 4.424295 8.665506 12.604120 6.933544 7.927320 46 H 4.889414 7.439686 10.073846 3.961020 6.203995 47 H 6.763422 10.822333 14.447699 8.406655 9.668267 48 H 7.096963 9.889634 12.319908 6.203502 8.333886 6 7 8 9 10 6 N 0.000000 7 N 5.198934 0.000000 8 N 7.022600 2.251759 0.000000 9 N 7.588300 10.907449 12.993805 0.000000 10 C 3.203608 2.955887 4.401565 10.335914 0.000000 11 C 2.479067 4.452978 5.824478 10.007228 1.553616 12 C 3.571695 2.419927 3.593915 10.417900 1.543447 13 C 4.634505 3.282763 4.147001 11.753362 1.526402 14 C 2.980103 5.376521 6.881284 10.009039 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503393 4.073999 4.243035 12.870101 2.558148 17 C 5.433194 3.603210 4.520608 12.107350 2.540244 18 C 1.375602 6.059658 7.810456 6.845168 4.387783 19 C 6.825222 4.961067 4.703903 14.153544 3.846275 20 C 6.768044 4.570371 4.956938 13.451839 3.829383 21 C 6.077108 2.197288 1.320604 12.465441 3.520352 22 C 2.309027 6.450712 7.899287 7.753630 4.738970 23 C 7.344331 5.143725 5.022597 14.391902 4.310510 24 C 2.447715 6.828998 8.740644 5.378872 5.501716 25 C 6.504368 1.320374 1.351967 12.056281 4.057656 26 C 3.733668 7.964331 9.783080 4.820105 6.772573 27 C 2.818810 6.726154 8.821002 4.821162 5.583859 28 C 4.864076 8.859521 10.766910 3.501709 7.874924 29 C 4.200173 7.760734 9.897599 3.502327 6.875017 30 C 5.054680 8.772041 10.823431 2.586346 7.923622 31 C 6.447317 9.923572 12.000378 1.159432 9.242828 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009299 2.714331 4.196647 9.447906 2.149972 34 H 3.970125 3.295145 3.911263 11.019857 2.194021 35 H 2.724919 5.315170 7.083203 9.201405 2.808496 36 H 4.012175 5.451105 6.766306 10.954635 2.749904 37 H 3.220517 6.383692 7.831296 10.052175 3.485320 38 H 3.785403 2.023709 4.124755 9.701153 1.926958 39 H 5.190212 3.553058 4.895173 11.388048 2.706831 40 H 7.567111 5.763452 5.184492 15.004706 4.704684 41 H 7.498282 5.178851 5.597460 13.841102 4.699171 42 H 6.380143 3.221573 2.148080 13.024002 3.914667 43 H 3.348277 7.279869 8.623240 7.724595 5.746872 44 H 7.235163 2.096529 2.143890 12.302917 4.891474 45 H 4.094130 8.310497 9.963945 5.620195 7.047793 46 H 2.436317 6.033401 8.186791 5.638310 4.822951 47 H 5.827646 9.778997 11.618086 3.482617 8.843534 48 H 4.826863 7.952619 10.154621 3.483842 7.215695 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394556 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470804 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535135 6.990659 5.288238 3.573483 25 C 5.581914 3.463481 3.999212 6.491244 6.155767 26 C 6.147304 6.638943 8.275038 6.577956 4.716045 27 C 5.190248 5.836622 7.009422 5.292750 4.106865 28 C 7.333151 7.781377 9.375356 7.636067 5.959617 29 C 6.548328 7.106790 8.274736 6.556225 5.488582 30 C 7.509684 7.990296 9.379770 7.630758 6.286761 31 C 8.881305 9.319014 10.677043 8.928583 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426270 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718325 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230376 5.513561 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010414 45 H 6.334663 6.777469 8.535782 6.905209 4.843904 46 H 4.534673 5.273799 6.173962 4.508193 3.698186 47 H 8.271244 8.664139 10.352612 8.618358 6.853760 48 H 7.007784 7.566790 8.529133 6.864889 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183927 6.830078 4.136319 4.805875 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884236 7.712990 1.466531 9.227958 9.081443 25 C 4.524539 4.140069 7.341911 5.119405 4.771187 26 C 9.088657 9.062315 2.503128 10.449568 10.429618 27 C 8.083619 7.493242 2.473753 9.371954 8.858388 28 C 10.279480 10.050054 3.768673 11.630497 11.427489 29 C 9.398936 8.655114 3.749947 10.668681 10.007290 30 C 10.423460 9.872599 4.258852 11.734940 11.240866 31 C 11.765870 11.086589 5.685746 13.061322 12.442745 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623431 5.440114 5.704456 34 H 2.948088 4.201560 4.643230 4.234827 5.203653 35 H 4.563075 3.784563 4.041441 5.579335 4.944270 36 H 3.389057 2.933426 5.317396 4.164083 3.785489 37 H 4.564711 4.566465 4.301982 5.517950 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348682 4.695137 7.058899 4.013348 5.210046 43 H 7.541535 8.249663 2.209994 8.886761 9.511145 44 H 5.392496 4.653824 8.080514 5.858776 5.166819 45 H 9.207565 9.450929 2.733346 10.575032 10.795975 46 H 7.326684 6.542227 2.658615 8.566894 7.892372 47 H 11.205721 11.074147 4.641508 12.567283 12.451735 48 H 9.739402 8.740315 4.614600 10.950963 10.054622 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761876 8.799300 0.000000 24 C 7.886295 2.532456 9.735854 0.000000 25 C 2.086434 7.654702 5.205121 8.112688 0.000000 26 C 8.909303 3.020017 11.032710 1.398887 9.209008 27 C 8.119682 3.764362 9.686129 1.398585 8.008373 28 C 9.988980 4.399599 12.127850 2.417356 10.085522 29 C 9.289165 4.943650 10.911638 2.417915 8.998003 30 C 10.165491 5.203435 12.077610 2.792527 9.993204 31 C 11.419169 6.606940 13.342031 4.219441 11.104257 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650622 3.879576 34 H 2.642878 4.400805 5.188584 5.927342 4.126345 35 H 6.314420 4.843178 5.707561 4.821358 6.492527 36 H 5.973635 5.788565 4.300928 6.341778 6.424280 37 H 6.864322 4.693501 5.911394 5.330631 7.509958 38 H 3.744678 5.588613 5.044689 5.591330 3.222820 39 H 4.670500 7.182324 3.363508 7.316375 4.219304 40 H 4.586921 8.499827 2.156208 9.956164 5.816186 41 H 5.637982 9.353351 2.136689 9.739550 5.280758 42 H 1.077129 6.817872 4.894059 8.228508 3.142866 43 H 7.506548 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502538 5.730899 8.723116 1.077017 45 H 9.006337 2.722201 11.278175 2.156295 9.524880 46 H 7.535434 4.024990 8.783404 2.139035 7.321177 47 H 10.824895 5.058446 13.115065 3.397051 10.979404 48 H 9.656407 5.881786 11.060929 3.397835 9.151039 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490504 8.366442 33 H 5.699341 4.992799 6.805596 6.224042 7.036321 34 H 6.921588 6.438014 8.156852 7.749765 8.526932 35 H 6.170797 4.572730 7.095831 5.753404 6.921176 36 H 7.649789 6.266576 8.689795 7.495003 8.626079 37 H 6.513936 5.464309 7.587813 6.704083 7.674484 38 H 6.889909 5.285978 7.752684 6.363178 7.526859 39 H 8.694258 6.918782 9.574092 7.988512 9.264284 40 H 11.120964 10.205875 12.350392 11.529942 12.542409 41 H 11.113008 9.383757 12.036151 10.452887 11.739910 42 H 9.186289 8.616997 10.345274 9.841875 10.648135 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822299 8.478741 10.597185 9.360058 10.388514 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353833 3.321063 0.000000 34 H 9.896329 2.563567 1.772995 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972037 2.479231 4.892865 4.822441 1.768374 38 H 8.698518 4.021748 2.540860 3.480893 3.450644 39 H 10.410076 4.273451 4.487583 4.651950 3.447231 40 H 13.895275 4.515574 6.118433 4.701898 6.463236 41 H 12.877281 5.761172 6.552450 6.205403 5.490119 42 H 11.948048 4.685821 3.632259 2.541240 6.706200 43 H 6.616601 5.156178 4.594612 5.160999 5.901276 44 H 11.411867 6.843174 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863913 6.895690 6.655781 46 H 4.585742 5.542420 4.546556 5.975127 3.686212 47 H 2.666960 8.938338 7.671299 8.973342 8.122380 48 H 2.667271 8.012594 6.738466 8.308636 5.950969 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603200 2.386698 0.000000 40 H 4.987669 6.187942 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208407 6.989259 4.556678 5.338012 4.228537 43 H 6.830616 5.666816 6.563637 8.233906 9.337644 44 H 7.101279 8.264533 3.740177 4.576363 6.584159 45 H 7.984626 6.762904 7.384457 9.194487 11.159271 46 H 5.409869 4.812723 4.422606 5.913489 9.450834 47 H 9.684524 8.516957 8.763520 10.624097 13.250554 48 H 7.715658 7.083132 6.483018 7.969894 11.868081 41 42 43 44 45 41 H 0.000000 42 H 6.128260 0.000000 43 H 10.392200 7.464406 0.000000 44 H 5.476635 4.155445 9.289770 0.000000 45 H 11.552507 9.163634 2.249078 10.215525 0.000000 46 H 8.370987 8.092571 4.774356 7.764104 4.281443 47 H 13.082156 11.136261 4.693234 11.498773 2.449256 48 H 10.394282 10.294862 6.323546 9.404142 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898410 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249580919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851371930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3094. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3038 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3094. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2416 689. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000591 -0.000003268 -0.000002182 2 9 0.000000430 -0.000003560 -0.000000859 3 9 0.000000106 -0.000000204 -0.000000703 4 8 -0.000000084 0.000001358 0.000000637 5 7 -0.000000344 -0.000001837 0.000002906 6 7 0.000000399 0.000000196 -0.000001303 7 7 -0.000001315 -0.000000244 0.000004043 8 7 -0.000001074 -0.000002129 0.000004727 9 7 -0.000000398 0.000005248 0.000000596 10 6 -0.000000029 -0.000000407 -0.000000040 11 6 0.000000523 -0.000000596 -0.000001953 12 6 -0.000000176 -0.000001889 0.000001382 13 6 0.000000059 -0.000000310 -0.000000324 14 6 0.000000689 0.000001003 -0.000003149 15 6 0.000000363 -0.000001137 -0.000001734 16 6 0.000000374 -0.000001892 -0.000000617 17 6 -0.000000118 0.000001332 0.000000074 18 6 0.000000484 -0.000000500 -0.000001299 19 6 0.000000116 -0.000001926 -0.000000854 20 6 -0.000000022 0.000001400 -0.000000054 21 6 -0.000000642 -0.000003090 0.000003728 22 6 0.000000606 -0.000002535 -0.000001800 23 6 0.000000242 -0.000000186 -0.000000579 24 6 0.000000106 0.000000607 -0.000000918 25 6 -0.000001160 -0.000000521 0.000005447 26 6 0.000000180 -0.000000073 -0.000001055 27 6 -0.000000056 0.000002490 -0.000000325 28 6 0.000000059 0.000001101 -0.000000583 29 6 -0.000000201 0.000003710 -0.000000111 30 6 -0.000000118 0.000002989 -0.000000017 31 6 -0.000000204 0.000004192 0.000000199 32 1 0.000000641 -0.000001867 -0.000002464 33 1 -0.000000310 -0.000001681 0.000001678 34 1 -0.000000038 -0.000003307 0.000000850 35 1 0.000000530 0.000002281 -0.000002685 36 1 0.000000709 0.000001321 -0.000003328 37 1 0.000001054 0.000000725 -0.000004569 38 1 -0.000000551 0.000001452 0.000001935 39 1 -0.000000277 0.000002573 0.000000446 40 1 0.000000425 -0.000003180 -0.000001122 41 1 -0.000000165 0.000002686 0.000000163 42 1 -0.000000596 -0.000004484 0.000003272 43 1 0.000000587 -0.000003420 -0.000001675 44 1 -0.000001523 0.000000304 0.000006397 45 1 0.000000385 -0.000001527 -0.000001298 46 1 -0.000000050 0.000003042 -0.000000475 47 1 0.000000114 0.000000578 -0.000000625 48 1 -0.000000317 0.000005179 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006397 RMS 0.000001892 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 0.000000060 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -8.64D-12 DEPred=-2.57D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.56680280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48313 0.51687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 -0.00000 2.49515 R13 2.49558 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-0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 -0.00000 0.00000 0.00888 D103 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 -0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D109 -0.00189 0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D111 3.13344 0.00000 -0.00000 0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 -0.00000 0.00000 -0.00000 -0.00485 D113 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.160534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570509 2.601824 2 9 0 -3.556455 -0.945752 1.733660 3 9 0 -6.924676 -0.955655 -1.506384 4 8 0 -0.782366 0.315542 -1.214385 5 7 0 -2.183186 1.986169 0.810094 6 7 0 1.563175 -1.044157 0.236815 7 7 0 -1.974618 2.727568 -0.298791 8 7 0 -3.796970 3.457338 0.804335 9 7 0 8.658699 0.774882 -1.744829 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546703 0.272602 12 6 0 -1.375816 0.813211 1.054990 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773674 -2.474253 -0.935793 15 6 0 0.491473 -1.365346 0.888593 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407585 -0.220041 -1.795905 18 6 0 2.655855 -0.935374 1.065367 19 6 0 -5.260858 -0.963152 0.138695 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278561 2.424597 1.443626 22 6 0 2.396177 -1.184064 2.385801 23 6 0 -5.638404 -0.773935 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967405 3.596912 -0.254039 26 6 0 5.120587 -0.540773 1.252541 27 6 0 4.028783 -0.250265 -0.875030 28 6 0 6.331270 -0.193781 0.685547 29 6 0 5.234907 0.097403 -1.453355 30 6 0 6.394916 0.127968 -0.674328 31 6 0 7.643805 0.485050 -1.264966 32 1 0 -1.519386 -1.987157 1.024914 33 1 0 -0.332468 1.112526 1.137379 34 1 0 -1.699287 0.378653 1.995718 35 1 0 -0.097710 -2.051133 -1.674381 36 1 0 -1.754212 -2.608780 -1.389371 37 1 0 -0.395093 -3.448623 -0.632395 38 1 0 -1.020619 1.253158 -1.304474 39 1 0 -2.679144 0.062815 -2.540886 40 1 0 -5.972219 -1.247818 0.898229 41 1 0 -5.068745 -0.268246 -3.174902 42 1 0 -3.646972 1.972249 2.349087 43 1 0 3.070682 -1.162173 3.224199 44 1 0 -3.088507 4.355632 -1.008787 45 1 0 5.089022 -0.794107 2.302672 46 1 0 3.126103 -0.275650 -1.466798 47 1 0 7.228945 -0.172675 1.286105 48 1 0 5.285606 0.346123 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942341 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852500 7 N 5.854581 4.486239 6.287088 2.842120 1.350110 8 N 7.009109 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816804 15.680982 9.467106 11.204523 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545000 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248162 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786244 3.394201 5.781247 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064233 5.107903 6.655884 25 C 6.973540 4.993368 6.160700 4.057592 2.083716 26 C 4.694501 8.699801 12.364147 6.454754 7.741208 27 C 4.962212 8.051386 10.994292 4.856178 6.813945 28 C 6.065377 9.971515 13.457530 7.380581 8.789975 29 C 6.276754 9.409213 12.205212 6.025966 7.982402 30 C 6.749415 10.294711 13.389477 7.200016 8.901700 31 C 8.172472 11.682670 14.641535 8.428028 10.155245 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240578 3.871196 7.397572 2.523566 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384614 4.979912 6.916340 2.506293 5.178961 36 H 4.821519 3.970777 5.429568 3.086545 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647365 2.983567 5.846419 4.863021 2.123997 43 H 2.443171 6.796138 11.060209 6.060581 6.583547 44 H 7.927246 5.987041 6.570660 4.656488 3.121263 45 H 4.424296 8.665509 12.604124 6.933557 7.927341 46 H 4.889411 7.439661 10.073834 3.960979 6.203919 47 H 6.763423 10.822330 14.447700 8.406659 9.668269 48 H 7.096961 9.889610 12.319895 6.203467 8.333811 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907404 12.993749 0.000000 10 C 3.203601 2.955887 4.401568 10.335898 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571680 2.419928 3.593915 10.417867 1.543447 13 C 4.634501 3.282763 4.147008 11.753349 1.526402 14 C 2.980108 5.376521 6.881289 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870088 2.558148 17 C 5.433192 3.603212 4.520618 12.107340 2.540244 18 C 1.375602 6.059650 7.810443 6.845168 4.387779 19 C 6.825219 4.961066 4.703911 14.153533 3.846275 20 C 6.768043 4.570373 4.956951 13.451832 3.829383 21 C 6.077093 2.197288 1.320604 12.465391 3.520355 22 C 2.309027 6.450717 7.899286 7.753629 4.738973 23 C 7.344329 5.143725 5.022608 14.391894 4.310510 24 C 2.447715 6.828978 8.740620 5.378872 5.501708 25 C 6.504354 1.320374 1.351967 12.056227 4.057658 26 C 3.733667 7.964334 9.783078 4.820106 6.772574 27 C 2.818810 6.726096 8.820942 4.821162 5.583837 28 C 4.864075 8.859514 10.766895 3.501709 7.874921 29 C 4.200172 7.760672 9.897532 3.502327 6.874995 30 C 5.054679 8.772004 10.823387 2.586346 7.923608 31 C 6.447316 9.923530 12.000327 1.159432 9.242814 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009279 2.714333 4.196646 9.447868 2.149971 34 H 3.970112 3.295145 3.911263 11.019826 2.194021 35 H 2.724925 5.315169 7.083207 9.201415 2.808496 36 H 4.012180 5.451106 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831300 10.052197 3.485320 38 H 3.785396 2.023709 4.124757 9.701127 1.926958 39 H 5.190211 3.553063 4.895184 11.388039 2.706831 40 H 7.567108 5.763451 5.184498 15.004695 4.704684 41 H 7.498282 5.178855 5.597474 13.841097 4.699171 42 H 6.380128 3.221573 2.148081 13.023955 3.914670 43 H 3.348277 7.279876 8.623240 7.724595 5.746875 44 H 7.235150 2.096529 2.143890 12.302860 4.891475 45 H 4.094128 8.310525 9.963968 5.620195 7.047802 46 H 2.436318 6.033317 8.186708 5.638310 4.822918 47 H 5.827644 9.779002 11.618086 3.482617 8.843535 48 H 4.826863 7.952534 10.154532 3.483842 7.215666 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394546 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535117 6.990653 5.288243 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638942 8.275039 6.577952 4.716044 27 C 5.190248 5.836579 7.009405 5.292769 4.106865 28 C 7.333150 7.781368 9.375354 7.636067 5.959616 29 C 6.548327 7.106746 8.274719 6.556243 5.488581 30 C 7.509683 7.990268 9.379760 7.630766 6.286760 31 C 8.881304 9.318984 10.677032 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777485 8.535789 6.905197 4.843903 46 H 4.534673 5.273738 6.173937 4.508223 3.698186 47 H 8.271242 8.664139 10.352613 8.618352 6.853759 48 H 7.007783 7.566733 8.529110 6.864914 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183936 6.830064 4.136326 4.805885 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524542 4.140077 7.341901 5.119409 4.771196 26 C 9.088656 9.062317 2.503127 10.449566 10.429620 27 C 8.083603 7.493230 2.473752 9.371941 8.858378 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398919 8.655101 3.749947 10.668668 10.007279 30 C 10.423449 9.872592 4.258851 11.734931 11.240860 31 C 11.765857 11.086580 5.685746 13.061312 12.442738 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944274 36 H 3.389063 2.933425 5.317398 4.164089 3.785491 37 H 4.564714 4.566465 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695147 7.058884 4.013357 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653832 8.080505 5.858779 5.166828 45 H 9.207569 9.450937 2.733346 10.575035 10.795981 46 H 7.326662 6.542207 2.658614 8.566877 7.892357 47 H 11.205721 11.074150 4.641507 12.567282 12.451737 48 H 9.739380 8.740296 4.614599 10.950945 10.054607 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886271 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205128 8.112666 0.000000 26 C 8.909299 3.020019 11.032710 1.398886 9.209008 27 C 8.119626 3.764360 9.686118 1.398585 8.008312 28 C 9.988965 4.399600 12.127849 2.417355 10.085511 29 C 9.289104 4.943649 10.911627 2.417915 8.997935 30 C 10.165451 5.203435 12.077604 2.792527 9.993162 31 C 11.419124 6.606939 13.342023 4.219441 11.104208 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650598 3.879576 34 H 2.642877 4.400803 5.188585 5.927324 4.126346 35 H 6.314423 4.843177 5.707566 4.821363 6.492530 36 H 5.973642 5.788564 4.300933 6.341783 6.424285 37 H 6.864325 4.693497 5.911397 5.330642 7.509961 38 H 3.744679 5.588620 5.044688 5.591320 3.222821 39 H 4.670509 7.182328 3.363508 7.316374 4.219313 40 H 4.586926 8.499823 2.156208 9.956157 5.816188 41 H 5.637993 9.353353 2.136689 9.739549 5.280769 42 H 1.077129 6.817867 4.894070 8.228483 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730905 8.723094 1.077017 45 H 9.006356 2.722203 11.278180 2.156294 9.524906 46 H 7.535358 4.024988 8.783389 2.139035 7.321091 47 H 10.824893 5.058448 13.115066 3.397051 10.979408 48 H 9.656328 5.881784 11.060914 3.397835 9.150946 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699339 4.992745 6.805585 6.223989 7.036287 34 H 6.921584 6.437975 8.156842 7.749725 8.526905 35 H 6.170793 4.572749 7.095830 5.753422 6.921184 36 H 7.649785 6.266592 8.689794 7.495018 8.626087 37 H 6.513930 5.464343 7.587813 6.704116 7.674502 38 H 6.889914 5.285940 7.752683 6.363139 7.526839 39 H 8.694263 6.918770 9.574094 7.988499 9.264278 40 H 11.120962 10.205862 12.350388 11.529928 12.542399 41 H 11.113011 9.383750 12.036152 10.452878 11.739906 42 H 9.186282 8.616944 10.345258 9.841818 10.648096 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822301 8.478679 10.597175 9.359987 10.388471 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353797 3.321063 0.000000 34 H 9.896300 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894948 2.504063 4.717409 4.515152 1.770931 37 H 8.972057 2.479232 4.892862 4.822441 1.768374 38 H 8.698494 4.021748 2.540861 3.480893 3.450642 39 H 10.410069 4.273448 4.487585 4.651952 3.447232 40 H 13.895264 4.515573 6.118433 4.701898 6.463242 41 H 12.877277 5.761168 6.552452 6.205404 5.490122 42 H 11.948004 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594617 5.160999 5.901274 44 H 11.411816 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835721 5.863933 6.895703 6.655769 46 H 4.585742 5.542423 4.546480 5.975074 3.686245 47 H 2.666960 8.938337 7.671299 8.973340 8.122374 48 H 2.667270 8.012596 6.738398 8.308586 5.950995 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052688 4.603197 2.386699 0.000000 40 H 4.987677 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338021 4.228545 43 H 6.830615 5.666812 6.563645 8.233911 9.337640 44 H 7.101283 8.264535 3.740179 4.576372 6.584160 45 H 7.984615 6.762883 7.384477 9.194497 11.159273 46 H 5.409895 4.812775 4.422545 5.913469 9.450817 47 H 9.684518 8.516950 8.763527 10.624102 13.250552 48 H 7.715681 7.083178 6.482963 7.969874 11.868063 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392202 7.464402 0.000000 44 H 5.476646 4.155445 9.289776 0.000000 45 H 11.552514 9.163649 2.249084 10.215554 0.000000 46 H 8.370975 8.092501 4.774352 7.764015 4.281442 47 H 13.082160 11.136257 4.693237 11.498778 2.449257 48 H 10.394270 10.294789 6.323543 9.404044 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254527236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856318303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2690 1507. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000677 -0.000003322 -0.000002059 2 9 0.000000398 -0.000003534 -0.000000920 3 9 0.000000186 -0.000000193 -0.000000686 4 8 -0.000000216 0.000001395 0.000000620 5 7 -0.000000748 -0.000001795 0.000003108 6 7 0.000000288 0.000000168 -0.000001429 7 7 -0.000000850 -0.000000248 0.000003969 8 7 -0.000001120 -0.000002451 0.000005273 9 7 -0.000000413 0.000005197 0.000000591 10 6 0.000000028 -0.000000334 0.000000000 11 6 0.000000473 -0.000000670 -0.000001940 12 6 -0.000000209 -0.000001918 0.000001349 13 6 0.000000057 -0.000000313 -0.000000151 14 6 0.000000713 0.000001034 -0.000003198 15 6 0.000000511 -0.000001045 -0.000001775 16 6 0.000000211 -0.000001898 -0.000000661 17 6 -0.000000075 0.000001353 0.000000071 18 6 0.000000302 -0.000000604 -0.000001346 19 6 0.000000327 -0.000001903 -0.000000816 20 6 -0.000000072 0.000001410 -0.000000099 21 6 -0.000000713 -0.000003031 0.000003658 22 6 0.000000497 -0.000002505 -0.000001588 23 6 0.000000117 -0.000000239 -0.000000486 24 6 0.000000227 0.000000634 -0.000000944 25 6 -0.000001217 -0.000000591 0.000005221 26 6 0.000000259 -0.000000045 -0.000000931 27 6 0.000000001 0.000002512 -0.000000537 28 6 0.000000082 0.000001138 -0.000000616 29 6 -0.000000117 0.000003682 -0.000000068 30 6 -0.000000111 0.000003012 -0.000000177 31 6 -0.000000338 0.000004207 0.000000296 32 1 0.000000689 -0.000001902 -0.000002476 33 1 -0.000000314 -0.000001669 0.000001683 34 1 -0.000000011 -0.000003283 0.000000761 35 1 0.000000513 0.000002254 -0.000002660 36 1 0.000000722 0.000001328 -0.000003312 37 1 0.000001045 0.000000736 -0.000004561 38 1 -0.000000534 0.000001458 0.000001924 39 1 -0.000000224 0.000002612 0.000000403 40 1 0.000000444 -0.000003179 -0.000001163 41 1 -0.000000169 0.000002699 0.000000119 42 1 -0.000000487 -0.000004383 0.000003037 43 1 0.000000578 -0.000003420 -0.000001670 44 1 -0.000001525 0.000000397 0.000006297 45 1 0.000000382 -0.000001491 -0.000001306 46 1 -0.000000051 0.000003012 -0.000000456 47 1 0.000000111 0.000000596 -0.000000600 48 1 -0.000000326 0.000005132 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006297 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000022 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= 5.00D-12 DEPred=-2.16D-11 R=-2.32D-01 Trust test=-2.32D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.67125590D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.767565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570493 2.601821 2 9 0 -3.556458 -0.945767 1.733654 3 9 0 -6.924672 -0.955660 -1.506396 4 8 0 -0.782368 0.315559 -1.214377 5 7 0 -2.183200 1.986168 0.810109 6 7 0 1.563179 -1.044154 0.236811 7 7 0 -1.974632 2.727575 -0.298770 8 7 0 -3.796992 3.457327 0.804354 9 7 0 8.658714 0.774844 -1.744836 10 6 0 -1.502787 -0.184657 -0.115626 11 6 0 -0.864154 -1.546696 0.272598 12 6 0 -1.375825 0.813212 1.055000 13 6 0 -2.968341 -0.395535 -0.486549 14 6 0 -0.773668 -2.474238 -0.935802 15 6 0 0.491475 -1.365338 0.888589 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407583 -0.220028 -1.795905 18 6 0 2.655858 -0.935367 1.065364 19 6 0 -5.260857 -0.963162 0.138686 20 6 0 -4.734909 -0.405253 -2.157415 21 6 0 -3.278579 2.424585 1.443640 22 6 0 2.396178 -1.184049 2.385799 23 6 0 -5.638401 -0.773936 -1.178612 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967424 3.596913 -0.254017 26 6 0 5.120584 -0.540735 1.252547 27 6 0 4.028799 -0.250311 -0.875045 28 6 0 6.331270 -0.193753 0.685552 29 6 0 5.234924 0.097348 -1.453370 30 6 0 6.394927 0.127949 -0.674333 31 6 0 7.643818 0.485021 -1.264972 32 1 0 -1.519381 -1.987156 1.024907 33 1 0 -0.332478 1.112532 1.137393 34 1 0 -1.699295 0.378646 1.995724 35 1 0 -0.097707 -2.051113 -1.674388 36 1 0 -1.754206 -2.608767 -1.389380 37 1 0 -0.395084 -3.448609 -0.632410 38 1 0 -1.020623 1.253174 -1.304460 39 1 0 -2.679142 0.062837 -2.540883 40 1 0 -5.972219 -1.247838 0.898216 41 1 0 -5.068742 -0.268229 -3.174905 42 1 0 -3.646991 1.972229 2.349097 43 1 0 3.070682 -1.162157 3.224196 44 1 0 -3.088527 4.355637 -1.008760 45 1 0 5.089012 -0.794030 2.302687 46 1 0 3.126124 -0.275724 -1.466820 47 1 0 7.228939 -0.172617 1.286118 48 1 0 5.285631 0.346032 -2.503507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522095 4.239977 6.279265 0.000000 5 N 4.942330 3.366751 6.041697 2.975199 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852512 7 N 5.854568 4.486241 6.287088 2.842120 1.350110 8 N 7.009098 4.506517 5.881871 4.799369 2.183728 9 N 9.329630 12.816818 15.680989 9.467120 11.204559 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953966 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288664 16 C 5.208518 1.352435 3.580241 3.719489 3.281720 17 C 6.196502 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919724 4.310850 5.658357 19 C 6.518451 2.334352 2.339793 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586535 21 C 5.786234 3.394201 5.781243 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031227 5.788244 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064236 5.107908 6.655901 25 C 6.973528 4.993369 6.160697 4.057591 2.083716 26 C 4.694501 8.699803 12.364147 6.454750 7.741205 27 C 4.962213 8.051403 10.994300 4.856200 6.813993 28 C 6.065376 9.971519 13.457531 7.380581 8.789981 29 C 6.276755 9.409230 12.205221 6.025989 7.982452 30 C 6.749416 10.294723 13.389483 7.200028 8.901730 31 C 8.172472 11.682683 14.641542 8.428042 10.155278 32 H 2.789562 2.395098 6.057116 3.295463 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178962 36 H 4.821523 3.970771 5.429564 3.086548 5.112261 37 H 3.909517 4.675122 7.043733 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936102 2.573927 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749471 5.411931 42 H 5.647356 2.983566 5.846414 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060575 6.583543 44 H 7.927233 5.987043 6.570657 4.656488 3.121264 45 H 4.424295 8.665504 12.604120 6.933544 7.927317 46 H 4.889414 7.439684 10.073847 3.961017 6.203989 47 H 6.763422 10.822331 14.447699 8.406654 9.668262 48 H 7.096962 9.889632 12.319908 6.203499 8.333879 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588300 10.907443 12.993795 0.000000 10 C 3.203607 2.955887 4.401567 10.335912 0.000000 11 C 2.479067 4.452978 5.824479 10.007228 1.553616 12 C 3.571692 2.419927 3.593915 10.417895 1.543447 13 C 4.634504 3.282763 4.147005 11.753361 1.526402 14 C 2.980104 5.376521 6.881286 10.009042 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503393 4.073999 4.243038 12.870100 2.558148 17 C 5.433194 3.603210 4.520612 12.107350 2.540244 18 C 1.375602 6.059657 7.810452 6.845168 4.387782 19 C 6.825222 4.961066 4.703907 14.153543 3.846275 20 C 6.768044 4.570371 4.956943 13.451840 3.829383 21 C 6.077105 2.197288 1.320604 12.465432 3.520354 22 C 2.309027 6.450712 7.899285 7.753629 4.738970 23 C 7.344331 5.143725 5.022602 14.391902 4.310510 24 C 2.447715 6.828994 8.740639 5.378872 5.501715 25 C 6.504366 1.320374 1.351967 12.056272 4.057657 26 C 3.733668 7.964328 9.783075 4.820105 6.772572 27 C 2.818810 6.726148 8.820996 4.821162 5.583857 28 C 4.864076 8.859518 10.766903 3.501709 7.874923 29 C 4.200173 7.760728 9.897591 3.502327 6.875015 30 C 5.054680 8.772036 10.823423 2.586346 7.923620 31 C 6.447317 9.923566 12.000369 1.159432 9.242826 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009295 2.714332 4.196647 9.447900 2.149972 34 H 3.970123 3.295145 3.911263 11.019851 2.194021 35 H 2.724921 5.315169 7.083205 9.201408 2.808496 36 H 4.012176 5.451106 6.766309 10.954638 2.749904 37 H 3.220519 6.383692 7.831298 10.052179 3.485320 38 H 3.785402 2.023710 4.124756 9.701150 1.926958 39 H 5.190212 3.553059 4.895177 11.388048 2.706831 40 H 7.567111 5.763452 5.184496 15.004705 4.704684 41 H 7.498282 5.178852 5.597466 13.841104 4.699171 42 H 6.380140 3.221573 2.148080 13.023993 3.914668 43 H 3.348277 7.279870 8.623238 7.724595 5.746872 44 H 7.235161 2.096529 2.143890 12.302909 4.891475 45 H 4.094130 8.310496 9.963941 5.620195 7.047793 46 H 2.436317 6.033395 8.186785 5.638310 4.822949 47 H 5.827646 9.778993 11.618079 3.482617 8.843533 48 H 4.826863 7.952612 10.154613 3.483842 7.215693 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859306 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374468 22 C 3.902165 4.470803 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535132 6.990658 5.288239 3.573483 25 C 5.581915 3.463482 3.999214 6.491246 6.155767 26 C 6.147304 6.638940 8.275037 6.577957 4.716045 27 C 5.190249 5.836618 7.009421 5.292753 4.106865 28 C 7.333151 7.781374 9.375356 7.636069 5.959617 29 C 6.548328 7.106785 8.274735 6.556227 5.488582 30 C 7.509685 7.990291 9.379769 7.630760 6.286761 31 C 8.881305 9.319009 10.677042 8.928586 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756030 6.230378 5.513560 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781296 7.211872 7.010414 45 H 6.334662 6.777467 8.535781 6.905210 4.843904 46 H 4.534674 5.273794 6.173961 4.508196 3.698186 47 H 8.271244 8.664135 10.352611 8.618359 6.853760 48 H 7.007784 7.566785 8.529132 6.864891 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742692 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183930 6.830074 4.136323 4.805879 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712990 1.466531 9.227957 9.081443 25 C 4.524541 4.140072 7.341909 5.119408 4.771190 26 C 9.088656 9.062315 2.503127 10.449567 10.429618 27 C 8.083618 7.493242 2.473753 9.371953 8.858388 28 C 10.279479 10.050054 3.768673 11.630496 11.427489 29 C 9.398934 8.655114 3.749947 10.668681 10.007290 30 C 10.423458 9.872599 4.258852 11.734940 11.240866 31 C 11.765868 11.086589 5.685746 13.061321 12.442746 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623428 5.440114 5.704457 34 H 2.948088 4.201561 4.643227 4.234827 5.203654 35 H 4.563076 3.784563 4.041442 5.579336 4.944271 36 H 3.389058 2.933426 5.317396 4.164084 3.785490 37 H 4.564711 4.566466 4.301984 5.517951 5.515591 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695141 7.058894 4.013353 5.210051 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392497 4.653827 8.080512 5.858778 5.166823 45 H 9.207564 9.450929 2.733346 10.575031 10.795975 46 H 7.326683 6.542227 2.658615 8.566894 7.892372 47 H 11.205720 11.074147 4.641507 12.567281 12.451735 48 H 9.739400 8.740315 4.614600 10.950963 10.054623 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761880 8.799300 0.000000 24 C 7.886290 2.532456 9.735854 0.000000 25 C 2.086434 7.654701 5.205124 8.112684 0.000000 26 C 8.909298 3.020017 11.032710 1.398887 9.209003 27 C 8.119676 3.764362 9.686129 1.398585 8.008367 28 C 9.988973 4.399599 12.127850 2.417356 10.085517 29 C 9.289157 4.943650 10.911638 2.417915 8.997996 30 C 10.165484 5.203435 12.077610 2.792527 9.993197 31 C 11.419161 6.606939 13.342030 4.219441 11.104250 32 H 4.767974 4.222394 4.826357 5.677431 5.908833 33 H 3.239565 3.778672 6.088962 4.650617 3.879576 34 H 2.642878 4.400804 5.188585 5.927339 4.126346 35 H 6.314422 4.843179 5.707562 4.821360 6.492529 36 H 5.973638 5.788565 4.300929 6.341780 6.424283 37 H 6.864323 4.693501 5.911395 5.330633 7.509960 38 H 3.744679 5.588614 5.044689 5.591328 3.222821 39 H 4.670503 7.182325 3.363508 7.316376 4.219308 40 H 4.586924 8.499825 2.156208 9.956163 5.816188 41 H 5.637986 9.353351 2.136689 9.739550 5.280762 42 H 1.077129 6.817869 4.894064 8.228502 3.142867 43 H 7.506545 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502537 5.730902 8.723112 1.077017 45 H 9.006332 2.722201 11.278175 2.156295 9.524876 46 H 7.535427 4.024990 8.783404 2.139035 7.321170 47 H 10.824889 5.058446 13.115065 3.397051 10.979399 48 H 9.656400 5.881786 11.060930 3.397835 9.151030 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699337 4.992793 6.805591 6.224036 7.036315 34 H 6.921584 6.438009 8.156848 7.749760 8.526927 35 H 6.170798 4.572733 7.095833 5.753407 6.921178 36 H 7.649790 6.266578 8.689796 7.495005 8.626081 37 H 6.513937 5.464313 7.587815 6.704086 7.674487 38 H 6.889908 5.285974 7.752682 6.363174 7.526857 39 H 8.694259 6.918782 9.574093 7.988512 9.264285 40 H 11.120963 10.205874 12.350391 11.529941 12.542407 41 H 11.113008 9.383758 12.036151 10.452888 11.739911 42 H 9.186283 8.616990 10.345267 9.841868 10.648127 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822295 8.478735 10.597180 9.360051 10.388507 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353827 3.321063 0.000000 34 H 9.896324 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515150 1.770931 37 H 8.972041 2.479231 4.892864 4.822441 1.768374 38 H 8.698515 4.021748 2.540861 3.480893 3.450643 39 H 10.410077 4.273450 4.487584 4.651950 3.447232 40 H 13.895274 4.515573 6.118433 4.701898 6.463237 41 H 12.877282 5.761171 6.552451 6.205403 5.490119 42 H 11.948040 4.685822 3.632259 2.541240 6.706201 43 H 6.616601 5.156178 4.594612 5.160998 5.901276 44 H 11.411860 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863910 6.895687 6.655782 46 H 4.585742 5.542421 4.546549 5.975122 3.686215 47 H 2.666960 8.938338 7.671294 8.973338 8.122382 48 H 2.667270 8.012595 6.738459 8.308631 5.950972 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052692 4.603200 2.386698 0.000000 40 H 4.987670 6.187943 5.968680 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208411 6.989261 4.556679 5.338016 4.228542 43 H 6.830616 5.666816 6.563638 8.233907 9.337643 44 H 7.101282 8.264534 3.740179 4.576366 6.584161 45 H 7.984627 6.762905 7.384457 9.194488 11.159269 46 H 5.409872 4.812727 4.422602 5.913489 9.450833 47 H 9.684525 8.516959 8.763519 10.624098 13.250552 48 H 7.715661 7.083137 6.483014 7.969894 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392200 7.464403 0.000000 44 H 5.476639 4.155445 9.289770 0.000000 45 H 11.552508 9.163629 2.249078 10.215522 0.000000 46 H 8.370988 8.092565 4.774356 7.764097 4.281443 47 H 13.082157 11.136254 4.693233 11.498768 2.449256 48 H 10.394284 10.294855 6.323545 9.404134 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249652083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851443134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2073 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2249 2030. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000637 -0.000003311 -0.000002156 2 9 0.000000427 -0.000003547 -0.000000854 3 9 0.000000135 -0.000000198 -0.000000689 4 8 -0.000000178 0.000001386 0.000000617 5 7 -0.000000444 -0.000001815 0.000002869 6 7 0.000000355 0.000000202 -0.000001387 7 7 -0.000001151 -0.000000188 0.000004052 8 7 -0.000001095 -0.000002161 0.000004957 9 7 -0.000000316 0.000005253 0.000000553 10 6 0.000000002 -0.000000366 -0.000000002 11 6 0.000000530 -0.000000630 -0.000001955 12 6 -0.000000203 -0.000001914 0.000001378 13 6 0.000000087 -0.000000294 -0.000000311 14 6 0.000000698 0.000001029 -0.000003177 15 6 0.000000370 -0.000001101 -0.000001706 16 6 0.000000348 -0.000001882 -0.000000627 17 6 -0.000000117 0.000001329 0.000000078 18 6 0.000000459 -0.000000567 -0.000001286 19 6 0.000000154 -0.000001922 -0.000000832 20 6 -0.000000007 0.000001404 -0.000000057 21 6 -0.000000726 -0.000003074 0.000003734 22 6 0.000000547 -0.000002503 -0.000001715 23 6 0.000000196 -0.000000196 -0.000000589 24 6 0.000000143 0.000000608 -0.000000915 25 6 -0.000001139 -0.000000701 0.000005336 26 6 0.000000254 -0.000000067 -0.000001013 27 6 -0.000000019 0.000002515 -0.000000429 28 6 0.000000080 0.000001134 -0.000000739 29 6 -0.000000033 0.000003733 -0.000000030 30 6 0.000000013 0.000003037 -0.000000122 31 6 -0.000000599 0.000004104 0.000000397 32 1 0.000000660 -0.000001891 -0.000002462 33 1 -0.000000316 -0.000001680 0.000001678 34 1 -0.000000032 -0.000003286 0.000000817 35 1 0.000000516 0.000002265 -0.000002669 36 1 0.000000716 0.000001324 -0.000003321 37 1 0.000001051 0.000000724 -0.000004563 38 1 -0.000000541 0.000001450 0.000001925 39 1 -0.000000257 0.000002582 0.000000435 40 1 0.000000427 -0.000003177 -0.000001127 41 1 -0.000000165 0.000002685 0.000000151 42 1 -0.000000562 -0.000004454 0.000003210 43 1 0.000000578 -0.000003421 -0.000001677 44 1 -0.000001531 0.000000341 0.000006361 45 1 0.000000385 -0.000001544 -0.000001306 46 1 -0.000000071 0.000003052 -0.000000470 47 1 0.000000082 0.000000553 -0.000000621 48 1 -0.000000347 0.000005180 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000058 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= -2.64D-11 DEPred=-5.77D-12 R= 4.57D+00 Trust test= 4.57D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.57689448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -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 0.000542 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-5.601158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570543 2.601829 2 9 0 -3.556450 -0.945720 1.733671 3 9 0 -6.924683 -0.955647 -1.506360 4 8 0 -0.782363 0.315507 -1.214402 5 7 0 -2.183159 1.986173 0.810062 6 7 0 1.563168 -1.044164 0.236825 7 7 0 -1.974592 2.727555 -0.298835 8 7 0 -3.796927 3.457361 0.804296 9 7 0 8.658669 0.774959 -1.744815 10 6 0 -1.502781 -0.184679 -0.115637 11 6 0 -0.864163 -1.546718 0.272611 12 6 0 -1.375798 0.813211 1.054970 13 6 0 -2.968339 -0.395548 -0.486548 14 6 0 -0.773685 -2.474282 -0.935772 15 6 0 0.491467 -1.365362 0.888601 16 6 0 -3.929328 -0.768439 0.445799 17 6 0 -3.407586 -0.220068 -1.795906 18 6 0 2.655849 -0.935389 1.065375 19 6 0 -5.260859 -0.963131 0.138714 20 6 0 -4.734916 -0.405285 -2.157403 21 6 0 -3.278524 2.424622 1.443596 22 6 0 2.396175 -1.184094 2.385807 23 6 0 -5.638408 -0.773932 -1.178586 24 6 0 3.952374 -0.572936 0.483686 25 6 0 -2.967368 3.596911 -0.254086 26 6 0 5.120593 -0.540854 1.252528 27 6 0 4.028751 -0.250168 -0.875000 28 6 0 6.331271 -0.193843 0.685536 29 6 0 5.234870 0.097521 -1.453323 30 6 0 6.394895 0.128006 -0.674317 31 6 0 7.643779 0.485109 -1.264954 32 1 0 -1.519396 -1.987158 1.024927 33 1 0 -0.332447 1.112517 1.137349 34 1 0 -1.699269 0.378668 1.995705 35 1 0 -0.097718 -2.051176 -1.674365 36 1 0 -1.754223 -2.608808 -1.389351 37 1 0 -0.395110 -3.448651 -0.632363 38 1 0 -1.020610 1.253122 -1.304504 39 1 0 -2.679146 0.062769 -2.540895 40 1 0 -5.972220 -1.247778 0.898255 41 1 0 -5.068753 -0.268283 -3.174896 42 1 0 -3.646934 1.972289 2.349066 43 1 0 3.070681 -1.162205 3.224203 44 1 0 -3.088467 4.355623 -1.008843 45 1 0 5.089044 -0.794271 2.302640 46 1 0 3.126058 -0.275493 -1.466750 47 1 0 7.228959 -0.172800 1.286076 48 1 0 5.285552 0.346318 -2.503434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721175 4.673639 0.000000 4 O 4.522120 4.239975 6.279265 0.000000 5 N 4.942365 3.366746 6.041702 2.975199 0.000000 6 N 2.557714 5.334859 8.665457 3.075106 4.852475 7 N 5.854607 4.486235 6.287090 2.842121 1.350110 8 N 7.009131 4.506516 5.881890 4.799373 2.183729 9 N 9.329628 12.816775 15.680967 9.467075 11.204449 10 C 3.788373 2.866476 5.650268 1.405871 2.456101 11 C 2.830360 3.121587 6.343816 2.384487 3.809189 12 C 3.545023 2.882657 6.362342 2.397900 1.444871 13 C 4.969675 2.361766 4.123880 2.411195 2.823172 14 C 3.953950 4.148038 6.361337 2.803682 4.993017 15 C 1.743804 4.156426 7.804037 2.978353 4.288658 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196511 3.606473 3.604841 2.741676 3.627367 18 C 2.533881 6.248150 9.919719 4.310850 5.658331 19 C 6.518451 2.334353 2.339794 4.850027 4.315245 20 C 7.350033 4.101380 2.349859 4.126920 4.586544 21 C 5.786264 3.394199 5.781258 4.212380 1.339189 22 C 1.710787 5.992983 10.103442 5.031243 5.788253 23 C 7.460362 3.584035 1.339761 4.976880 4.848881 24 C 3.972097 7.621277 11.064227 5.107892 6.655849 25 C 6.973565 4.993365 6.160708 4.057594 2.083716 26 C 4.694503 8.699798 12.364149 6.454764 7.741216 27 C 4.962209 8.051350 10.994273 4.856130 6.813845 28 C 6.065378 9.971506 13.457528 7.380581 8.789966 29 C 6.276751 9.409176 12.205192 6.025918 7.982297 30 C 6.749415 10.294687 13.389465 7.199992 8.901640 31 C 8.172470 11.682643 14.641521 8.428000 10.155176 32 H 2.789559 2.395099 6.057108 3.295463 4.034118 33 H 3.240607 3.871193 7.397573 2.523566 2.072566 34 H 3.183511 2.296037 6.430382 3.339086 2.055231 35 H 4.384606 4.979917 6.916348 2.506290 5.178960 36 H 4.821511 3.970787 5.429575 3.086541 5.112265 37 H 3.909488 4.675131 7.043739 3.828527 5.900426 38 H 5.132757 4.527240 6.306940 0.971598 2.521958 39 H 6.389910 4.478686 4.486872 2.328357 3.895432 40 H 6.936099 2.573928 2.602826 5.817371 4.982289 41 H 8.297629 5.180735 2.588621 4.749472 5.411941 42 H 5.647381 2.983567 5.846432 4.863024 2.123997 43 H 2.443172 6.796133 11.060208 6.060594 6.583556 44 H 7.927271 5.987038 6.570667 4.656491 3.121264 45 H 4.424299 8.665519 12.604133 6.933585 7.927395 46 H 4.889406 7.439612 10.073807 3.960898 6.203773 47 H 6.763425 10.822329 14.447704 8.406671 9.668285 48 H 7.096958 9.889562 12.319867 6.203398 8.333669 6 7 8 9 10 6 N 0.000000 7 N 5.198898 0.000000 8 N 7.022561 2.251759 0.000000 9 N 7.588296 10.907324 12.993656 0.000000 10 C 3.203590 2.955888 4.401572 10.335869 0.000000 11 C 2.479067 4.452978 5.824482 10.007223 1.553615 12 C 3.571656 2.419928 3.593915 10.417811 1.543447 13 C 4.634493 3.282764 4.147016 11.753324 1.526401 14 C 2.980117 5.376521 6.881295 10.009066 2.538993 15 C 1.294806 4.923761 6.454152 8.844153 2.525774 16 C 5.503381 4.073996 4.243045 12.870063 2.558147 17 C 5.433187 3.603218 4.520633 12.107320 2.540244 18 C 1.375602 6.059638 7.810424 6.845167 4.387774 19 C 6.825213 4.961065 4.703918 14.153512 3.846275 20 C 6.768039 4.570378 4.956967 13.451815 3.829383 21 C 6.077068 2.197288 1.320604 12.465309 3.520358 22 C 2.309027 6.450729 7.899290 7.753629 4.738978 23 C 7.344325 5.143727 5.022621 14.391876 4.310510 24 C 2.447714 6.828946 8.740580 5.378871 5.501695 25 C 6.504332 1.320374 1.351967 12.056136 4.057660 26 C 3.733664 7.964349 9.783086 4.820105 6.772578 27 C 2.818810 6.725989 8.820830 4.821161 5.583795 28 C 4.864072 8.859509 10.766883 3.501709 7.874918 29 C 4.200172 7.760558 9.897409 3.502326 6.874953 30 C 5.054677 8.771941 10.823314 2.586346 7.923584 31 C 6.447313 9.923457 12.000242 1.159432 9.242786 32 H 3.318515 4.918136 5.905811 10.903842 2.133095 33 H 3.009248 2.714334 4.196646 9.447803 2.149970 34 H 3.970088 3.295146 3.911262 11.019774 2.194022 35 H 2.724933 5.315168 7.083211 9.201430 2.808495 36 H 4.012187 5.451106 6.766323 10.954659 2.749904 37 H 3.220543 6.383692 7.831305 10.052231 3.485320 38 H 3.785383 2.023710 4.124759 9.701080 1.926957 39 H 5.190207 3.553071 4.895200 11.388020 2.706832 40 H 7.567101 5.763448 5.184502 15.004673 4.704684 41 H 7.498280 5.178861 5.597493 13.841083 4.699171 42 H 6.380103 3.221574 2.148081 13.023875 3.914673 43 H 3.348277 7.279891 8.623246 7.724594 5.746882 44 H 7.235129 2.096529 2.143890 12.302764 4.891478 45 H 4.094123 8.310588 9.964029 5.620195 7.047824 46 H 2.436319 6.033155 8.186548 5.638311 4.822853 47 H 5.827641 9.779026 11.618104 3.482616 8.843542 48 H 4.826864 7.952373 10.154363 3.483841 7.215608 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874115 3.847315 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844051 4.482836 17 C 3.536632 3.650112 1.392174 3.571939 4.870410 18 C 3.659601 4.394529 5.859299 4.258460 2.213747 19 C 4.437278 4.369052 2.443103 4.855186 5.814927 20 C 4.710687 4.804971 2.431594 4.632978 6.124947 21 C 4.792899 2.523498 3.431476 5.994571 5.374461 22 C 3.902166 4.470810 6.135979 4.769223 2.429485 23 C 5.049415 5.067311 2.784126 5.159039 6.496031 24 C 4.918519 5.535087 6.990643 5.288252 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155764 26 C 6.147300 6.638947 8.275042 6.577941 4.716043 27 C 5.190247 5.836499 7.009373 5.292804 4.106863 28 C 7.333147 7.781359 9.375351 7.636061 5.959614 29 C 6.548326 7.106664 8.274685 6.556276 5.488579 30 C 7.509681 7.990220 9.379740 7.630780 6.286758 31 C 8.881300 9.318931 10.677009 8.928608 7.695298 32 H 1.090549 2.804209 2.630060 2.153536 2.109214 33 H 2.846405 1.088556 3.443723 4.166251 2.623089 34 H 2.715431 1.085561 2.893359 4.193994 3.011087 35 H 2.152355 4.157820 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680980 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426272 2.679704 3.753729 3.735311 39 H 3.714892 3.897707 2.124624 3.555816 4.884034 40 H 5.154905 5.039775 3.415740 5.647366 6.464764 41 H 5.585541 5.718330 3.413964 5.322379 6.973638 42 H 4.943571 2.859407 3.756042 6.230387 5.513550 43 H 4.933837 5.327197 7.129320 5.814301 3.485492 44 H 6.436402 4.443111 4.781302 7.211876 7.010413 45 H 6.334656 6.777526 8.535805 6.905167 4.843900 46 H 4.534673 5.273619 6.173888 4.508282 3.698184 47 H 8.271239 8.664149 10.352618 8.618337 6.853758 48 H 7.007782 7.566626 8.529064 6.864962 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616366 6.742690 0.000000 19 C 1.380283 2.780200 7.970805 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408047 4.183948 6.830044 4.136332 4.805898 22 C 6.629358 7.218013 1.368512 7.983008 8.491158 23 C 2.357883 2.380003 8.593959 1.383336 1.382129 24 C 7.884217 7.712981 1.466530 9.227942 9.081435 25 C 4.524543 4.140089 7.341886 5.119412 4.771207 26 C 9.088656 9.062323 2.503127 10.449566 10.429624 27 C 8.083572 7.493203 2.473751 9.371915 8.858357 28 C 10.279471 10.050054 3.768673 11.630490 11.427489 29 C 9.398887 8.655072 3.749945 10.668640 10.007256 30 C 10.423429 9.872577 4.258850 11.734914 11.240848 31 C 11.765834 11.086562 5.685745 13.061292 12.442723 32 H 2.761962 3.826874 4.305871 3.979014 4.792611 33 H 4.117498 4.453791 3.623397 5.440113 5.704459 34 H 2.948088 4.201565 4.643200 4.234828 5.203657 35 H 4.563085 3.784568 4.041446 5.579348 4.944279 36 H 3.389073 2.933424 5.317401 4.164100 3.785492 37 H 4.564720 4.566464 4.301994 5.517960 5.515591 38 H 3.951065 2.847705 4.891039 4.997436 4.156179 39 H 3.342783 1.079644 6.516416 3.859795 2.142973 40 H 2.146600 3.859021 8.635340 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695159 7.058862 4.013366 5.210071 43 H 7.541532 8.249671 2.209993 8.886756 9.511150 44 H 5.392499 4.653843 8.080492 5.858781 5.166840 45 H 9.207581 9.450953 2.733345 10.575045 10.795994 46 H 7.326617 6.542166 2.658612 8.566840 7.892323 47 H 11.205723 11.074157 4.641507 12.567284 12.451743 48 H 9.739337 8.740255 4.614598 10.950909 10.054573 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761895 8.799299 0.000000 24 C 7.886233 2.532457 9.735843 0.000000 25 C 2.086434 7.654714 5.205135 8.112630 0.000000 26 C 8.909304 3.020022 11.032712 1.398886 9.209022 27 C 8.119523 3.764357 9.686097 1.398584 8.008198 28 C 9.988952 4.399602 12.127847 2.417355 10.085504 29 C 9.288994 4.943647 10.911603 2.417914 8.997811 30 C 10.165384 5.203435 12.077590 2.792526 9.993091 31 C 11.419047 6.606939 13.342006 4.219439 11.104125 32 H 4.767978 4.222393 4.826349 5.677432 5.908835 33 H 3.239564 3.778683 6.088963 4.650561 3.879577 34 H 2.642877 4.400803 5.188587 5.927294 4.126345 35 H 6.314426 4.843174 5.707574 4.821371 6.492532 36 H 5.973651 5.788561 4.300940 6.341789 6.424290 37 H 6.864329 4.693489 5.911400 5.330658 7.509964 38 H 3.744682 5.588635 5.044687 5.591304 3.222823 39 H 4.670521 7.182335 3.363508 7.316369 4.219328 40 H 4.586930 8.499818 2.156208 9.956146 5.816188 41 H 5.638007 9.353356 2.136689 9.739546 5.280783 42 H 1.077129 6.817864 4.894082 8.228444 3.142867 43 H 7.506550 1.076265 9.766450 2.938547 8.438349 44 H 3.127194 8.502553 5.730912 8.723060 1.077017 45 H 9.006410 2.722209 11.278190 2.156294 9.524973 46 H 7.535211 4.024983 8.783357 2.139035 7.320923 47 H 10.824907 5.058451 13.115070 3.397050 10.979431 48 H 9.656179 5.881781 11.060881 3.397835 9.150771 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447151 1.426914 32 H 6.799489 6.116273 8.060033 7.490508 8.366443 33 H 5.699345 4.992645 6.805574 6.223890 7.036230 34 H 6.921585 6.437903 8.156830 7.749653 8.526860 35 H 6.170781 4.572785 7.095823 5.753455 6.921196 36 H 7.649775 6.266621 8.689789 7.495047 8.626098 37 H 6.513914 5.464405 7.587808 6.704177 7.674531 38 H 6.889930 5.285868 7.752684 6.363064 7.526802 39 H 8.694270 6.918744 9.574096 7.988471 9.264265 40 H 11.120960 10.205837 12.350382 11.529901 12.542381 41 H 11.113016 9.383732 12.036154 10.452859 11.739897 42 H 9.186283 8.616848 10.345242 9.841715 10.648031 43 H 2.911309 4.307340 4.244291 5.305646 5.283323 44 H 9.822318 8.478562 10.597170 9.359857 10.388398 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353734 3.321065 0.000000 34 H 9.896250 2.563571 1.772995 0.000000 35 H 8.156662 3.051466 4.239078 4.683857 0.000000 36 H 9.894961 2.504063 4.717406 4.515156 1.770931 37 H 8.972089 2.479232 4.892858 4.822441 1.768374 38 H 8.698450 4.021747 2.540863 3.480894 3.450640 39 H 10.410051 4.273442 4.487588 4.651955 3.447232 40 H 13.895244 4.515570 6.118432 4.701897 6.463250 41 H 12.877264 5.761161 6.552454 6.205407 5.490126 42 H 11.947930 4.685828 3.632257 2.541238 6.706207 43 H 6.616600 5.156178 4.594628 5.161000 5.901270 44 H 11.411729 6.843177 4.766500 5.174297 7.101730 45 H 4.570690 6.835716 5.863984 6.895737 6.655740 46 H 4.585743 5.542427 4.546335 5.974973 3.686311 47 H 2.666959 8.938334 7.671311 8.973346 8.122358 48 H 2.667270 8.012601 6.738270 8.308491 5.951045 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931908 4.790584 0.000000 39 H 3.052681 4.603193 2.386702 0.000000 40 H 4.987689 6.187955 5.968677 4.938585 0.000000 41 H 4.433095 6.198560 4.711741 2.494348 4.285583 42 H 6.208428 6.989268 4.556682 5.338033 4.228551 43 H 6.830611 5.666802 6.563662 8.233919 9.337635 44 H 7.101288 8.264539 3.740181 4.576387 6.584160 45 H 7.984588 6.762834 7.384523 9.194515 11.159280 46 H 5.409945 4.812875 4.422425 5.913426 9.450781 47 H 9.684504 8.516927 8.763547 10.624111 13.250552 48 H 7.715724 7.083264 6.482855 7.969832 11.868028 41 42 43 44 45 41 H 0.000000 42 H 6.128286 0.000000 43 H 10.392206 7.464400 0.000000 44 H 5.476662 4.155445 9.289791 0.000000 45 H 11.552527 9.163696 2.249098 10.215625 0.000000 46 H 8.370946 8.092367 4.774345 7.763841 4.281442 47 H 13.082167 11.136265 4.693244 11.498806 2.449258 48 H 10.394240 10.294652 6.323538 9.403857 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898389 0.0621372 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9264535842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8866326945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000004 0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1343 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 -0.000003384 -0.000001934 2 9 0.000000323 -0.000003523 -0.000000948 3 9 0.000000238 -0.000000192 -0.000000655 4 8 -0.000000387 0.000001527 0.000000666 5 7 -0.000000529 -0.000001954 0.000002898 6 7 0.000000342 0.000000190 -0.000001444 7 7 -0.000000808 -0.000000264 0.000004108 8 7 -0.000001155 -0.000002357 0.000005220 9 7 -0.000000400 0.000005182 0.000000568 10 6 0.000000049 -0.000000242 -0.000000033 11 6 0.000000471 -0.000000683 -0.000001785 12 6 -0.000000325 -0.000001819 0.000001285 13 6 0.000000041 -0.000000270 -0.000000134 14 6 0.000000718 0.000001009 -0.000003265 15 6 0.000000526 -0.000001049 -0.000001811 16 6 0.000000150 -0.000001896 -0.000000606 17 6 -0.000000087 0.000001358 0.000000081 18 6 0.000000292 -0.000000686 -0.000001288 19 6 0.000000472 -0.000001892 -0.000000726 20 6 -0.000000050 0.000001425 -0.000000084 21 6 -0.000000781 -0.000003032 0.000003719 22 6 0.000000495 -0.000002426 -0.000001695 23 6 0.000000033 -0.000000241 -0.000000589 24 6 0.000000178 0.000000596 -0.000000873 25 6 -0.000001275 -0.000000686 0.000005215 26 6 0.000000230 -0.000000041 -0.000000921 27 6 -0.000000002 0.000002522 -0.000000621 28 6 0.000000100 0.000001085 -0.000000402 29 6 -0.000000299 0.000003667 -0.000000166 30 6 -0.000000153 0.000002987 -0.000000202 31 6 -0.000000172 0.000004297 0.000000254 32 1 0.000000758 -0.000001945 -0.000002526 33 1 -0.000000329 -0.000001647 0.000001708 34 1 0.000000018 -0.000003334 0.000000707 35 1 0.000000532 0.000002245 -0.000002672 36 1 0.000000725 0.000001342 -0.000003297 37 1 0.000001038 0.000000744 -0.000004545 38 1 -0.000000496 0.000001411 0.000001936 39 1 -0.000000205 0.000002626 0.000000395 40 1 0.000000428 -0.000003185 -0.000001167 41 1 -0.000000174 0.000002701 0.000000098 42 1 -0.000000465 -0.000004404 0.000003052 43 1 0.000000545 -0.000003421 -0.000001674 44 1 -0.000001508 0.000000379 0.000006310 45 1 0.000000398 -0.000001470 -0.000001321 46 1 -0.000000012 0.000003014 -0.000000447 47 1 0.000000120 0.000000603 -0.000000599 48 1 -0.000000313 0.000005131 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006310 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000052 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 2.18D-11 DEPred=-5.60D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.03736360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62596 0.37404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 0.00000 2.49515 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-0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 -0.00000 0.00000 -0.00000 0.00889 D103 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 -0.00000 0.00000 -0.00000 -3.13251 D105 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D107 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D111 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 -0.00000 0.00000 -0.00486 D113 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 0.00000 0.00000 -0.00000 0.00000 3.13844 D120 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D121 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000031 0.000004 NO Predicted change in Energy=-1.860264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570521 2.601828 2 9 0 -3.556454 -0.945738 1.733665 3 9 0 -6.924677 -0.955653 -1.506377 4 8 0 -0.782365 0.315529 -1.214390 5 7 0 -2.183177 1.986171 0.810081 6 7 0 1.563173 -1.044160 0.236821 7 7 0 -1.974608 2.727563 -0.298809 8 7 0 -3.796956 3.457345 0.804315 9 7 0 8.658686 0.774912 -1.744826 10 6 0 -1.502783 -0.184669 -0.115631 11 6 0 -0.864159 -1.546708 0.272608 12 6 0 -1.375810 0.813212 1.054983 13 6 0 -2.968339 -0.395543 -0.486548 14 6 0 -0.773677 -2.474264 -0.935782 15 6 0 0.491471 -1.365352 0.888598 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407584 -0.220052 -1.795905 18 6 0 2.655853 -0.935380 1.065371 19 6 0 -5.260858 -0.963143 0.138702 20 6 0 -4.734912 -0.405272 -2.157408 21 6 0 -3.278549 2.424606 1.443611 22 6 0 2.396177 -1.184075 2.385805 23 6 0 -5.638404 -0.773934 -1.178598 24 6 0 3.952380 -0.572937 0.483681 25 6 0 -2.967392 3.596910 -0.254061 26 6 0 5.120591 -0.540811 1.252534 27 6 0 4.028769 -0.250222 -0.875017 28 6 0 6.331272 -0.193812 0.685540 29 6 0 5.234890 0.097455 -1.453342 30 6 0 6.394908 0.127983 -0.674325 31 6 0 7.643794 0.485073 -1.264963 32 1 0 -1.519390 -1.987157 1.024921 33 1 0 -0.332460 1.112524 1.137369 34 1 0 -1.699281 0.378660 1.995714 35 1 0 -0.097712 -2.051150 -1.674372 36 1 0 -1.754216 -2.608791 -1.389361 37 1 0 -0.395099 -3.448634 -0.632380 38 1 0 -1.020615 1.253144 -1.304484 39 1 0 -2.679143 0.062797 -2.540889 40 1 0 -5.972220 -1.247802 0.898238 41 1 0 -5.068746 -0.268261 -3.174900 42 1 0 -3.646961 1.972263 2.349076 43 1 0 3.070683 -1.162185 3.224201 44 1 0 -3.088492 4.355626 -1.008813 45 1 0 5.089034 -0.794183 2.302656 46 1 0 3.126083 -0.275579 -1.466776 47 1 0 7.228953 -0.172735 1.286090 48 1 0 5.285582 0.346210 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942351 3.366748 6.041700 2.975198 0.000000 6 N 2.557715 5.334868 8.665458 3.075111 4.852491 7 N 5.854591 4.486238 6.287089 2.842119 1.350110 8 N 7.009120 4.506514 5.881878 4.799369 2.183729 9 N 9.329629 12.816794 15.680974 9.467092 11.204494 10 C 3.788365 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411195 2.823170 14 C 3.953957 4.148034 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978351 4.288661 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248159 9.919721 4.310850 5.658343 19 C 6.518453 2.334353 2.339794 4.850027 4.315244 20 C 7.350032 4.101380 2.349859 4.126920 4.586540 21 C 5.786254 3.394198 5.781248 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031237 5.788251 23 C 7.460363 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621289 11.064230 5.107898 6.655872 25 C 6.973551 4.993366 6.160701 4.057591 2.083716 26 C 4.694502 8.699803 12.364149 6.454759 7.741216 27 C 4.962210 8.051372 10.994282 4.856157 6.813903 28 C 6.065378 9.971514 13.457529 7.380582 8.789975 29 C 6.276753 9.409198 12.205201 6.025945 7.982358 30 C 6.749415 10.294703 13.389471 7.200006 8.901677 31 C 8.172471 11.682660 14.641528 8.428016 10.155218 32 H 2.789561 2.395100 6.057112 3.295463 4.034118 33 H 3.240590 3.871195 7.397572 2.523566 2.072565 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979915 6.916342 2.506292 5.178961 36 H 4.821516 3.970781 5.429570 3.086544 5.112263 37 H 3.909500 4.675128 7.043736 3.828528 5.900425 38 H 5.132743 4.527242 6.306941 0.971598 2.521956 39 H 6.389906 4.478686 4.486872 2.328355 3.895427 40 H 6.936102 2.573928 2.602825 5.817371 4.982289 41 H 8.297627 5.180735 2.588621 4.749471 5.411936 42 H 5.647374 2.983564 5.846420 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060586 6.583552 44 H 7.927256 5.987039 6.570660 4.656487 3.121263 45 H 4.424298 8.665517 12.604129 6.933570 7.927370 46 H 4.889409 7.439640 10.073820 3.960943 6.203856 47 H 6.763424 10.822333 14.447702 8.406665 9.668281 48 H 7.096959 9.889590 12.319881 6.203436 8.333750 6 7 8 9 10 6 N 0.000000 7 N 5.198911 0.000000 8 N 7.022577 2.251759 0.000000 9 N 7.588298 10.907371 12.993714 0.000000 10 C 3.203597 2.955887 4.401568 10.335886 0.000000 11 C 2.479067 4.452977 5.824480 10.007224 1.553615 12 C 3.571672 2.419928 3.593915 10.417846 1.543447 13 C 4.634498 3.282764 4.147008 11.753338 1.526402 14 C 2.980111 5.376520 6.881289 10.009055 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503386 4.073998 4.243039 12.870078 2.558148 17 C 5.433190 3.603214 4.520620 12.107330 2.540244 18 C 1.375602 6.059646 7.810438 6.845167 4.387777 19 C 6.825217 4.961065 4.703910 14.153524 3.846275 20 C 6.768041 4.570375 4.956953 13.451822 3.829383 21 C 6.077084 2.197288 1.320604 12.465360 3.520355 22 C 2.309027 6.450722 7.899291 7.753629 4.738975 23 C 7.344327 5.143726 5.022609 14.391885 4.310510 24 C 2.447714 6.828966 8.740606 5.378871 5.501703 25 C 6.504346 1.320374 1.351967 12.056191 4.057658 26 C 3.733666 7.964344 9.783088 4.820105 6.772577 27 C 2.818810 6.726050 8.820895 4.821161 5.583819 28 C 4.864073 8.859515 10.766896 3.501709 7.874921 29 C 4.200172 7.760623 9.897481 3.502326 6.874977 30 C 5.054678 8.771979 10.823360 2.586346 7.923598 31 C 6.447314 9.923501 12.000295 1.159432 9.242802 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009269 2.714333 4.196647 9.447844 2.149971 34 H 3.970104 3.295146 3.911263 11.019807 2.194021 35 H 2.724927 5.315168 7.083207 9.201419 2.808496 36 H 4.012182 5.451105 6.766314 10.954649 2.749904 37 H 3.220533 6.383692 7.831300 10.052209 3.485320 38 H 3.785391 2.023709 4.124756 9.701107 1.926958 39 H 5.190208 3.553065 4.895187 11.388028 2.706831 40 H 7.567106 5.763450 5.184496 15.004686 4.704684 41 H 7.498280 5.178857 5.597477 13.841088 4.699171 42 H 6.380120 3.221573 2.148081 13.023926 3.914670 43 H 3.348277 7.279882 8.623246 7.724595 5.746878 44 H 7.235142 2.096529 2.143890 12.302822 4.891475 45 H 4.094125 8.310556 9.964002 5.620195 7.047813 46 H 2.436318 6.033245 8.186638 5.638310 4.822889 47 H 5.827643 9.779017 11.618101 3.482617 8.843539 48 H 4.826863 7.952464 10.154460 3.483841 7.215641 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844047 4.482839 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659601 4.394541 5.859302 4.258458 2.213747 19 C 4.437279 4.369051 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124947 21 C 4.792898 2.523497 3.431469 5.994566 5.374464 22 C 3.902166 4.470808 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159036 6.496033 24 C 4.918520 5.535107 6.990649 5.288246 3.573482 25 C 5.581915 3.463482 3.999216 6.491247 6.155765 26 C 6.147301 6.638948 8.275041 6.577946 4.716044 27 C 5.190247 5.836546 7.009391 5.292783 4.106864 28 C 7.333148 7.781368 9.375353 7.636063 5.959615 29 C 6.548326 7.106712 8.274703 6.556256 5.488580 30 C 7.509682 7.990250 9.379752 7.630771 6.286759 31 C 8.881302 9.318963 10.677022 8.928598 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555818 4.884033 40 H 5.154905 5.039775 3.415740 5.647361 6.464767 41 H 5.585543 5.718328 3.413964 5.322378 6.973639 42 H 4.943569 2.859406 3.756034 6.230382 5.513555 43 H 4.933836 5.327194 7.129319 5.814303 3.485492 44 H 6.436400 4.443111 4.781297 7.211872 7.010413 45 H 6.334658 6.777508 8.535797 6.905182 4.843901 46 H 4.534673 5.273687 6.173915 4.508248 3.698185 47 H 8.271240 8.664148 10.352617 8.618344 6.853759 48 H 7.007783 7.566688 8.529089 6.864934 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408041 4.183937 6.830059 4.136325 4.805887 22 C 6.629360 7.218011 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712984 1.466531 9.227949 9.081438 25 C 4.524541 4.140079 7.341896 5.119408 4.771197 26 C 9.088658 9.062319 2.503127 10.449568 10.429622 27 C 8.083590 7.493217 2.473752 9.371929 8.858367 28 C 10.279475 10.050053 3.768673 11.630493 11.427488 29 C 9.398905 8.655087 3.749946 10.668655 10.007267 30 C 10.423441 9.872584 4.258851 11.734924 11.240853 31 C 11.765848 11.086571 5.685745 13.061304 12.442730 32 H 2.761965 3.826878 4.305871 3.979017 4.792615 33 H 4.117499 4.453789 3.623412 5.440114 5.704458 34 H 2.948088 4.201563 4.643213 4.234827 5.203655 35 H 4.563082 3.784566 4.041443 5.579343 4.944275 36 H 3.389066 2.933424 5.317398 4.164093 3.785491 37 H 4.564716 4.566464 4.301990 5.517956 5.515590 38 H 3.951066 2.847705 4.891040 4.997437 4.156179 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695148 7.058878 4.013356 5.210059 43 H 7.541534 8.249668 2.209993 8.886760 9.511148 44 H 5.392496 4.653833 8.080500 5.858778 5.166829 45 H 9.207577 9.450944 2.733346 10.575042 10.795987 46 H 7.326642 6.542187 2.658613 8.566860 7.892340 47 H 11.205723 11.074153 4.641507 12.567284 12.451740 48 H 9.739361 8.740276 4.614599 10.950928 10.054589 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761886 8.799300 0.000000 24 C 7.886258 2.532457 9.735847 0.000000 25 C 2.086434 7.654710 5.205128 8.112653 0.000000 26 C 8.909307 3.020020 11.032712 1.398886 9.209019 27 C 8.119584 3.764359 9.686108 1.398585 8.008263 28 C 9.988966 4.399601 12.127848 2.417355 10.085513 29 C 9.289059 4.943648 10.911615 2.417915 8.997883 30 C 10.165427 5.203435 12.077597 2.792526 9.993134 31 C 11.419095 6.606939 13.342015 4.219440 11.104176 32 H 4.767976 4.222393 4.826353 5.677431 5.908833 33 H 3.239565 3.778680 6.088963 4.650586 3.879577 34 H 2.642877 4.400805 5.188585 5.927314 4.126346 35 H 6.314423 4.843175 5.707569 4.821365 6.492529 36 H 5.973643 5.788562 4.300935 6.341784 6.424284 37 H 6.864325 4.693494 5.911397 5.330648 7.509960 38 H 3.744679 5.588626 5.044688 5.591313 3.222820 39 H 4.670511 7.182330 3.363508 7.316370 4.219316 40 H 4.586925 8.499823 2.156208 9.956154 5.816186 41 H 5.637995 9.353354 2.136689 9.739546 5.280771 42 H 1.077129 6.817869 4.894070 8.228471 3.142867 43 H 7.506551 1.076265 9.766451 2.938547 8.438343 44 H 3.127194 8.502547 5.730905 8.723081 1.077017 45 H 9.006387 2.722206 11.278186 2.156294 9.524941 46 H 7.535294 4.024985 8.783373 2.139035 7.321017 47 H 10.824907 5.058450 13.115069 3.397051 10.979424 48 H 9.656265 5.881783 11.060898 3.397835 9.150870 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366442 33 H 5.699346 4.992704 6.805585 6.223949 7.036266 34 H 6.921589 6.437946 8.156841 7.749696 8.526889 35 H 6.170786 4.572763 7.095825 5.753435 6.921187 36 H 7.649779 6.266603 8.689790 7.495029 8.626090 37 H 6.513921 5.464369 7.587809 6.704141 7.674512 38 H 6.889922 5.285909 7.752684 6.363106 7.526823 39 H 8.694265 6.918757 9.574093 7.988484 9.264270 40 H 11.120963 10.205851 12.350387 11.529916 12.542392 41 H 11.113012 9.383740 12.036152 10.452867 11.739900 42 H 9.186290 8.616905 10.345258 9.841777 10.648073 43 H 2.911306 4.307342 4.244289 5.305648 5.283324 44 H 9.822312 8.478628 10.597177 9.359931 10.388442 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353773 3.321064 0.000000 34 H 9.896281 2.563569 1.772995 0.000000 35 H 8.156652 3.051466 4.239084 4.683859 0.000000 36 H 9.894951 2.504063 4.717408 4.515154 1.770931 37 H 8.972069 2.479231 4.892861 4.822441 1.768374 38 H 8.698475 4.021748 2.540861 3.480893 3.450642 39 H 10.410059 4.273445 4.487586 4.651952 3.447231 40 H 13.895256 4.515573 6.118432 4.701898 6.463245 41 H 12.877269 5.761166 6.552453 6.205405 5.490123 42 H 11.947977 4.685825 3.632259 2.541239 6.706203 43 H 6.616601 5.156178 4.594622 5.161001 5.901272 44 H 11.411781 6.843175 4.766499 5.174297 7.101726 45 H 4.570690 6.835719 5.863960 6.895723 6.655754 46 H 4.585742 5.542424 4.546418 5.975031 3.686273 47 H 2.666959 8.938335 7.671309 8.973348 8.122365 48 H 2.667270 8.012598 6.738344 8.308547 5.951015 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790586 0.000000 39 H 3.052685 4.603195 2.386700 0.000000 40 H 4.987681 6.187950 5.968678 4.938585 0.000000 41 H 4.433096 6.198560 4.711741 2.494348 4.285583 42 H 6.208418 6.989264 4.556680 5.338023 4.228543 43 H 6.830613 5.666808 6.563651 8.233914 9.337640 44 H 7.101283 8.264535 3.740178 4.576375 6.584159 45 H 7.984602 6.762859 7.384498 9.194504 11.159279 46 H 5.409916 4.812818 4.422492 5.913447 9.450801 47 H 9.684510 8.516937 8.763537 10.624105 13.250554 48 H 7.715698 7.083215 6.482915 7.969853 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128273 0.000000 43 H 10.392204 7.464405 0.000000 44 H 5.476649 4.155445 9.289783 0.000000 45 H 11.552520 9.163678 2.249091 10.215590 0.000000 46 H 8.370959 8.092444 4.774349 7.763938 4.281442 47 H 13.082162 11.136269 4.693240 11.498796 2.449257 48 H 10.394253 10.294732 6.323541 9.403962 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259286466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861077506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1325 227. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000636 -0.000003337 -0.000002034 2 9 0.000000379 -0.000003521 -0.000000986 3 9 0.000000177 -0.000000192 -0.000000692 4 8 -0.000000192 0.000001370 0.000000630 5 7 -0.000000752 -0.000001917 0.000003284 6 7 0.000000260 0.000000171 -0.000001366 7 7 -0.000000823 -0.000000309 0.000003890 8 7 -0.000000932 -0.000002491 0.000005116 9 7 -0.000000394 0.000005229 0.000000583 10 6 0.000000036 -0.000000351 -0.000000057 11 6 0.000000482 -0.000000649 -0.000001869 12 6 -0.000000223 -0.000001879 0.000001311 13 6 0.000000019 -0.000000324 -0.000000084 14 6 0.000000711 0.000001014 -0.000003199 15 6 0.000000574 -0.000001040 -0.000001843 16 6 0.000000189 -0.000001917 -0.000000609 17 6 -0.000000056 0.000001352 0.000000062 18 6 0.000000247 -0.000000603 -0.000001399 19 6 0.000000383 -0.000001881 -0.000000820 20 6 -0.000000107 0.000001407 -0.000000119 21 6 -0.000000709 -0.000002961 0.000003602 22 6 0.000000526 -0.000002510 -0.000001615 23 6 0.000000121 -0.000000244 -0.000000443 24 6 0.000000160 0.000000626 -0.000000965 25 6 -0.000001491 -0.000000391 0.000005364 26 6 0.000000336 -0.000000058 -0.000000926 27 6 0.000000052 0.000002556 -0.000000600 28 6 0.000000137 0.000001158 -0.000000750 29 6 -0.000000057 0.000003704 0.000000012 30 6 -0.000000113 0.000003016 -0.000000174 31 6 -0.000000471 0.000004144 0.000000359 32 1 0.000000692 -0.000001894 -0.000002494 33 1 -0.000000294 -0.000001661 0.000001691 34 1 -0.000000015 -0.000003297 0.000000765 35 1 0.000000525 0.000002262 -0.000002673 36 1 0.000000715 0.000001330 -0.000003315 37 1 0.000001044 0.000000738 -0.000004562 38 1 -0.000000541 0.000001462 0.000001928 39 1 -0.000000211 0.000002610 0.000000389 40 1 0.000000445 -0.000003171 -0.000001171 41 1 -0.000000169 0.000002697 0.000000106 42 1 -0.000000465 -0.000004388 0.000003032 43 1 0.000000599 -0.000003422 -0.000001638 44 1 -0.000001490 0.000000342 0.000006323 45 1 0.000000376 -0.000001525 -0.000001276 46 1 -0.000000055 0.000003028 -0.000000441 47 1 0.000000085 0.000000569 -0.000000604 48 1 -0.000000344 0.000005148 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001892 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 0.000000038 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= 3.14D-11 DEPred=-1.86D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.62924492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 -0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 -0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13707 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 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0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D108 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13343 D112 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000031 0.000004 NO Predicted change in Energy=-8.352325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570542 2.601830 2 9 0 -3.556451 -0.945718 1.733672 3 9 0 -6.924683 -0.955647 -1.506361 4 8 0 -0.782363 0.315508 -1.214402 5 7 0 -2.183161 1.986173 0.810062 6 7 0 1.563168 -1.044164 0.236825 7 7 0 -1.974594 2.727555 -0.298834 8 7 0 -3.796930 3.457358 0.804296 9 7 0 8.658669 0.774957 -1.744816 10 6 0 -1.502781 -0.184678 -0.115637 11 6 0 -0.864163 -1.546717 0.272611 12 6 0 -1.375799 0.813212 1.054970 13 6 0 -2.968339 -0.395547 -0.486547 14 6 0 -0.773684 -2.474281 -0.935772 15 6 0 0.491468 -1.365361 0.888602 16 6 0 -3.929328 -0.768438 0.445799 17 6 0 -3.407586 -0.220068 -1.795906 18 6 0 2.655849 -0.935389 1.065375 19 6 0 -5.260859 -0.963130 0.138713 20 6 0 -4.734915 -0.405285 -2.157404 21 6 0 -3.278526 2.424620 1.443596 22 6 0 2.396175 -1.184093 2.385807 23 6 0 -5.638408 -0.773932 -1.178587 24 6 0 3.952375 -0.572937 0.483685 25 6 0 -2.967372 3.596910 -0.254086 26 6 0 5.120593 -0.540855 1.252528 27 6 0 4.028752 -0.250168 -0.875000 28 6 0 6.331272 -0.193844 0.685535 29 6 0 5.234870 0.097520 -1.453323 30 6 0 6.394896 0.128005 -0.674317 31 6 0 7.643779 0.485108 -1.264954 32 1 0 -1.519395 -1.987157 1.024927 33 1 0 -0.332447 1.112519 1.137349 34 1 0 -1.699269 0.378668 1.995705 35 1 0 -0.097716 -2.051175 -1.674364 36 1 0 -1.754222 -2.608806 -1.389351 37 1 0 -0.395110 -3.448650 -0.632363 38 1 0 -1.020610 1.253124 -1.304503 39 1 0 -2.679145 0.062769 -2.540894 40 1 0 -5.972221 -1.247777 0.898255 41 1 0 -5.068751 -0.268284 -3.174897 42 1 0 -3.646936 1.972287 2.349066 43 1 0 3.070682 -1.162204 3.224204 44 1 0 -3.088471 4.355621 -1.008843 45 1 0 5.089045 -0.794272 2.302639 46 1 0 3.126059 -0.275493 -1.466750 47 1 0 7.228960 -0.172802 1.286075 48 1 0 5.285553 0.346318 -2.503435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522120 4.239975 6.279265 0.000000 5 N 4.942365 3.366744 6.041701 2.975199 0.000000 6 N 2.557714 5.334861 8.665457 3.075107 4.852476 7 N 5.854607 4.486233 6.287088 2.842121 1.350111 8 N 7.009131 4.506511 5.881886 4.799373 2.183729 9 N 9.329628 12.816777 15.680966 9.467076 11.204451 10 C 3.788373 2.866476 5.650268 1.405871 2.456101 11 C 2.830360 3.121589 6.343817 2.384487 3.809189 12 C 3.545023 2.882657 6.362342 2.397900 1.444871 13 C 4.969675 2.361766 4.123880 2.411195 2.823171 14 C 3.953950 4.148039 6.361337 2.803682 4.993017 15 C 1.743804 4.156428 7.804037 2.978353 4.288658 16 C 5.208524 1.352435 3.580241 3.719489 3.281718 17 C 6.196511 3.606473 3.604841 2.741675 3.627367 18 C 2.533882 6.248152 9.919719 4.310850 5.658332 19 C 6.518452 2.334353 2.339794 4.850027 4.315243 20 C 7.350033 4.101380 2.349859 4.126920 4.586544 21 C 5.786264 3.394196 5.781256 4.212379 1.339189 22 C 1.710788 5.992985 10.103443 5.031244 5.788254 23 C 7.460363 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621279 11.064227 5.107893 6.655851 25 C 6.973565 4.993362 6.160704 4.057594 2.083716 26 C 4.694503 8.699800 12.364150 6.454765 7.741219 27 C 4.962209 8.051352 10.994273 4.856131 6.813848 28 C 6.065378 9.971508 13.457529 7.380582 8.789968 29 C 6.276752 9.409177 12.205192 6.025919 7.982300 30 C 6.749415 10.294688 13.389465 7.199993 8.901642 31 C 8.172470 11.682644 14.641521 8.428001 10.155178 32 H 2.789559 2.395101 6.057108 3.295463 4.034118 33 H 3.240607 3.871193 7.397573 2.523565 2.072566 34 H 3.183510 2.296037 6.430382 3.339085 2.055231 35 H 4.384606 4.979919 6.916349 2.506291 5.178961 36 H 4.821511 3.970789 5.429575 3.086541 5.112264 37 H 3.909489 4.675133 7.043738 3.828527 5.900425 38 H 5.132757 4.527239 6.306939 0.971598 2.521958 39 H 6.389910 4.478686 4.486872 2.328356 3.895433 40 H 6.936100 2.573928 2.602825 5.817371 4.982288 41 H 8.297629 5.180735 2.588621 4.749472 5.411941 42 H 5.647381 2.983563 5.846430 4.863023 2.123997 43 H 2.443172 6.796134 11.060209 6.060594 6.583557 44 H 7.927272 5.987035 6.570663 4.656490 3.121264 45 H 4.424299 8.665521 12.604133 6.933586 7.927398 46 H 4.889406 7.439613 10.073807 3.960899 6.203775 47 H 6.763425 10.822331 14.447704 8.406672 9.668287 48 H 7.096958 9.889563 12.319867 6.203399 8.333671 6 7 8 9 10 6 N 0.000000 7 N 5.198899 0.000000 8 N 7.022562 2.251759 0.000000 9 N 7.588296 10.907327 12.993660 0.000000 10 C 3.203590 2.955887 4.401570 10.335869 0.000000 11 C 2.479067 4.452977 5.824481 10.007223 1.553615 12 C 3.571657 2.419928 3.593915 10.417812 1.543447 13 C 4.634493 3.282763 4.147013 11.753325 1.526402 14 C 2.980117 5.376521 6.881293 10.009065 2.538993 15 C 1.294806 4.923761 6.454152 8.844153 2.525774 16 C 5.503382 4.073995 4.243041 12.870064 2.558147 17 C 5.433187 3.603217 4.520631 12.107320 2.540244 18 C 1.375602 6.059639 7.810426 6.845166 4.387774 19 C 6.825214 4.961063 4.703913 14.153512 3.846275 20 C 6.768039 4.570377 4.956964 13.451814 3.829383 21 C 6.077068 2.197288 1.320604 12.465312 3.520357 22 C 2.309027 6.450730 7.899291 7.753629 4.738978 23 C 7.344325 5.143725 5.022617 14.391876 4.310510 24 C 2.447714 6.828948 8.740583 5.378870 5.501695 25 C 6.504333 1.320374 1.351967 12.056140 4.057659 26 C 3.733664 7.964352 9.783090 4.820105 6.772579 27 C 2.818810 6.725992 8.820833 4.821161 5.583796 28 C 4.864072 8.859512 10.766887 3.501708 7.874918 29 C 4.200172 7.760561 9.897413 3.502326 6.874954 30 C 5.054677 8.771944 10.823318 2.586346 7.923585 31 C 6.447313 9.923460 12.000246 1.159432 9.242787 32 H 3.318515 4.918136 5.905810 10.903841 2.133095 33 H 3.009249 2.714334 4.196646 9.447804 2.149971 34 H 3.970088 3.295146 3.911262 11.019774 2.194021 35 H 2.724932 5.315168 7.083211 9.201428 2.808496 36 H 4.012186 5.451105 6.766321 10.954658 2.749904 37 H 3.220543 6.383692 7.831304 10.052231 3.485320 38 H 3.785384 2.023710 4.124759 9.701081 1.926957 39 H 5.190207 3.553071 4.895199 11.388019 2.706831 40 H 7.567102 5.763446 5.184497 15.004673 4.704684 41 H 7.498279 5.178861 5.597491 13.841082 4.699171 42 H 6.380103 3.221573 2.148080 13.023877 3.914672 43 H 3.348277 7.279892 8.623248 7.724594 5.746882 44 H 7.235130 2.096529 2.143890 12.302769 4.891477 45 H 4.094123 8.310591 9.964032 5.620195 7.047825 46 H 2.436320 6.033157 8.186550 5.638310 4.822853 47 H 5.827641 9.779029 11.618108 3.482616 8.843542 48 H 4.826864 7.952376 10.154366 3.483841 7.215609 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874116 3.847315 2.481663 0.000000 16 C 3.167168 3.064836 1.389898 3.844052 4.482837 17 C 3.536632 3.650112 1.392175 3.571939 4.870410 18 C 3.659601 4.394530 5.859299 4.258460 2.213747 19 C 4.437279 4.369051 2.443102 4.855187 5.814928 20 C 4.710687 4.804971 2.431594 4.632978 6.124947 21 C 4.792898 2.523497 3.431474 5.994569 5.374461 22 C 3.902166 4.470810 6.135979 4.769223 2.429485 23 C 5.049415 5.067311 2.784126 5.159039 6.496032 24 C 4.918519 5.535088 6.990644 5.288251 3.573482 25 C 5.581917 3.463482 3.999219 6.491250 6.155765 26 C 6.147300 6.638948 8.275042 6.577940 4.716043 27 C 5.190247 5.836500 7.009374 5.292803 4.106864 28 C 7.333147 7.781361 9.375352 7.636061 5.959614 29 C 6.548326 7.106666 8.274685 6.556275 5.488580 30 C 7.509681 7.990222 9.379741 7.630779 6.286758 31 C 8.881300 9.318932 10.677009 8.928607 7.695297 32 H 1.090549 2.804209 2.630060 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166252 2.623090 34 H 2.715430 1.085561 2.893359 4.193994 3.011086 35 H 2.152355 4.157821 3.520297 1.086954 2.717770 36 H 2.163876 4.222336 2.680979 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426272 2.679704 3.753729 3.735311 39 H 3.714892 3.897707 2.124624 3.555815 4.884033 40 H 5.154906 5.039775 3.415740 5.647367 6.464765 41 H 5.585541 5.718331 3.413964 5.322378 6.973638 42 H 4.943569 2.859406 3.756040 6.230386 5.513550 43 H 4.933837 5.327197 7.129320 5.814301 3.485492 44 H 6.436401 4.443111 4.781299 7.211875 7.010413 45 H 6.334656 6.777528 8.535806 6.905167 4.843900 46 H 4.534673 5.273621 6.173888 4.508281 3.698184 47 H 8.271239 8.664151 10.352619 8.618337 6.853758 48 H 7.007782 7.566627 8.529064 6.864961 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616367 6.742689 0.000000 19 C 1.380283 2.780200 7.970806 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408044 4.183947 6.830045 4.136329 4.805896 22 C 6.629359 7.218013 1.368512 7.983009 8.491158 23 C 2.357883 2.380003 8.593959 1.383336 1.382129 24 C 7.884218 7.712981 1.466531 9.227943 9.081435 25 C 4.524540 4.140087 7.341888 5.119408 4.771205 26 C 9.088657 9.062323 2.503127 10.449567 10.429625 27 C 8.083573 7.493203 2.473751 9.371916 8.858357 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398888 8.655072 3.749946 10.668641 10.007256 30 C 10.423430 9.872577 4.258850 11.734915 11.240848 31 C 11.765835 11.086562 5.685745 13.061293 12.442723 32 H 2.761964 3.826874 4.305871 3.979015 4.792611 33 H 4.117498 4.453791 3.623399 5.440113 5.704459 34 H 2.948089 4.201565 4.643200 4.234828 5.203657 35 H 4.563087 3.784569 4.041445 5.579349 4.944279 36 H 3.389074 2.933423 5.317400 4.164101 3.785491 37 H 4.564720 4.566463 4.301994 5.517960 5.515590 38 H 3.951064 2.847705 4.891039 4.997436 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635341 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348693 4.695158 7.058862 4.013363 5.210070 43 H 7.541533 8.249671 2.209993 8.886757 9.511150 44 H 5.392495 4.653841 8.080494 5.858776 5.166836 45 H 9.207583 9.450953 2.733345 10.575046 10.795994 46 H 7.326618 6.542165 2.658612 8.566840 7.892323 47 H 11.205724 11.074157 4.641507 12.567285 12.451744 48 H 9.739338 8.740255 4.614598 10.950909 10.054573 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886235 2.532457 9.735844 0.000000 25 C 2.086434 7.654715 5.205132 8.112633 0.000000 26 C 8.909307 3.020022 11.032713 1.398886 9.209026 27 C 8.119526 3.764358 9.686097 1.398585 8.008202 28 C 9.988955 4.399603 12.127847 2.417355 10.085508 29 C 9.288997 4.943647 10.911603 2.417914 8.997815 30 C 10.165387 5.203435 12.077590 2.792526 9.993095 31 C 11.419050 6.606939 13.342006 4.219439 11.104130 32 H 4.767977 4.222393 4.826350 5.677432 5.908834 33 H 3.239564 3.778684 6.088963 4.650563 3.879577 34 H 2.642877 4.400802 5.188587 5.927295 4.126346 35 H 6.314426 4.843172 5.707575 4.821369 6.492532 36 H 5.973649 5.788561 4.300940 6.341788 6.424288 37 H 6.864328 4.693490 5.911400 5.330658 7.509963 38 H 3.744681 5.588635 5.044687 5.591305 3.222823 39 H 4.670521 7.182335 3.363508 7.316369 4.219327 40 H 4.586926 8.499819 2.156208 9.956148 5.816184 41 H 5.638007 9.353356 2.136689 9.739546 5.280781 42 H 1.077129 6.817864 4.894080 8.228446 3.142867 43 H 7.506551 1.076265 9.766451 2.938547 8.438350 44 H 3.127194 8.502554 5.730908 8.723063 1.077017 45 H 9.006412 2.722209 11.278191 2.156294 9.524976 46 H 7.535213 4.024983 8.783357 2.139035 7.320926 47 H 10.824910 5.058451 13.115071 3.397050 10.979436 48 H 9.656182 5.881781 11.060882 3.397834 9.150775 26 27 28 29 30 26 C 0.000000 27 C 2.408940 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382051 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709013 3.709598 2.447051 2.447151 1.426914 32 H 6.799489 6.116273 8.060033 7.490508 8.366442 33 H 5.699348 4.992647 6.805576 6.223892 7.036232 34 H 6.921586 6.437904 8.156831 7.749653 8.526861 35 H 6.170779 4.572783 7.095822 5.753454 6.921195 36 H 7.649774 6.266620 8.689788 7.495046 8.626097 37 H 6.513914 5.464405 7.587808 6.704177 7.674530 38 H 6.889931 5.285870 7.752686 6.363066 7.526803 39 H 8.694270 6.918744 9.574095 7.988470 9.264264 40 H 11.120961 10.205837 12.350383 11.529902 12.542382 41 H 11.113016 9.383732 12.036154 10.452859 11.739896 42 H 9.186286 8.616849 10.345244 9.841717 10.648033 43 H 2.911309 4.307340 4.244291 5.305646 5.283323 44 H 9.822322 8.478566 10.597174 9.359861 10.388402 45 H 1.080718 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353736 3.321065 0.000000 34 H 9.896250 2.563570 1.772995 0.000000 35 H 8.156660 3.051466 4.239079 4.683857 0.000000 36 H 9.894959 2.504063 4.717406 4.515156 1.770931 37 H 8.972089 2.479231 4.892859 4.822440 1.768374 38 H 8.698452 4.021748 2.540862 3.480894 3.450641 39 H 10.410051 4.273441 4.487587 4.651955 3.447232 40 H 13.895245 4.515571 6.118432 4.701898 6.463252 41 H 12.877264 5.761161 6.552454 6.205408 5.490127 42 H 11.947933 4.685826 3.632257 2.541238 6.706206 43 H 6.616600 5.156178 4.594629 5.161000 5.901269 44 H 11.411734 6.843176 4.766500 5.174297 7.101730 45 H 4.570690 6.835716 5.863986 6.895737 6.655738 46 H 4.585742 5.542427 4.546337 5.974974 3.686309 47 H 2.666959 8.938334 7.671314 8.973347 8.122356 48 H 2.667270 8.012601 6.738271 8.308492 5.951043 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931907 4.790585 0.000000 39 H 3.052679 4.603191 2.386702 0.000000 40 H 4.987690 6.187956 5.968676 4.938585 0.000000 41 H 4.433094 6.198559 4.711741 2.494349 4.285583 42 H 6.208426 6.989266 4.556682 5.338033 4.228548 43 H 6.830611 5.666803 6.563662 8.233919 9.337636 44 H 7.101285 8.264537 3.740181 4.576386 6.584155 45 H 7.984588 6.762834 7.384524 9.194515 11.159282 46 H 5.409943 4.812875 4.422427 5.913425 9.450782 47 H 9.684503 8.516927 8.763548 10.624111 13.250553 48 H 7.715723 7.083264 6.482857 7.969832 11.868029 41 42 43 44 45 41 H 0.000000 42 H 6.128286 0.000000 43 H 10.392206 7.464401 0.000000 44 H 5.476659 4.155445 9.289792 0.000000 45 H 11.552528 9.163698 2.249099 10.215629 0.000000 46 H 8.370946 8.092368 4.774345 7.763844 4.281442 47 H 13.082167 11.136268 4.693244 11.498811 2.449258 48 H 10.394240 10.294654 6.323538 9.403861 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898391 0.0621372 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9264808507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8866599579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 4.93D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2357 2217. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000734 -0.000003336 -0.000002028 2 9 0.000000389 -0.000003550 -0.000000833 3 9 0.000000211 -0.000000193 -0.000000661 4 8 -0.000000320 0.000001467 0.000000646 5 7 -0.000000511 -0.000001739 0.000002711 6 7 0.000000366 0.000000187 -0.000001475 7 7 -0.000000962 -0.000000199 0.000004119 8 7 -0.000001352 -0.000002243 0.000005274 9 7 -0.000000392 0.000005187 0.000000576 10 6 0.000000035 -0.000000258 0.000000018 11 6 0.000000464 -0.000000665 -0.000001921 12 6 -0.000000250 -0.000001889 0.000001360 13 6 0.000000100 -0.000000279 -0.000000267 14 6 0.000000715 0.000001027 -0.000003236 15 6 0.000000396 -0.000001075 -0.000001747 16 6 0.000000257 -0.000001876 -0.000000670 17 6 -0.000000122 0.000001350 0.000000074 18 6 0.000000428 -0.000000626 -0.000001221 19 6 0.000000283 -0.000001925 -0.000000772 20 6 0.000000009 0.000001425 -0.000000052 21 6 -0.000000748 -0.000003140 0.000003809 22 6 0.000000501 -0.000002460 -0.000001693 23 6 0.000000085 -0.000000219 -0.000000636 24 6 0.000000258 0.000000616 -0.000000850 25 6 -0.000000914 -0.000000877 0.000005154 26 6 0.000000128 -0.000000050 -0.000000966 27 6 -0.000000071 0.000002471 -0.000000467 28 6 0.000000019 0.000001074 -0.000000344 29 6 -0.000000305 0.000003671 -0.000000225 30 6 -0.000000086 0.000003008 -0.000000176 31 6 -0.000000147 0.000004287 0.000000210 32 1 0.000000716 -0.000001926 -0.000002485 33 1 -0.000000356 -0.000001670 0.000001695 34 1 0.000000002 -0.000003312 0.000000758 35 1 0.000000515 0.000002246 -0.000002661 36 1 0.000000734 0.000001336 -0.000003302 37 1 0.000001043 0.000000737 -0.000004556 38 1 -0.000000510 0.000001430 0.000001933 39 1 -0.000000251 0.000002609 0.000000438 40 1 0.000000419 -0.000003193 -0.000001139 41 1 -0.000000167 0.000002698 0.000000141 42 1 -0.000000533 -0.000004426 0.000003135 43 1 0.000000532 -0.000003422 -0.000001717 44 1 -0.000001550 0.000000427 0.000006295 45 1 0.000000400 -0.000001460 -0.000001364 46 1 -0.000000028 0.000003010 -0.000000472 47 1 0.000000142 0.000000610 -0.000000601 48 1 -0.000000305 0.000005135 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000001891 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 0.000000052 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= -7.73D-12 DEPred=-8.35D-12 R= 9.26D-01 Trust test= 9.26D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.54525796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 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 0.000391 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.975144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570501 2.601826 2 9 0 -3.556458 -0.945755 1.733659 3 9 0 -6.924672 -0.955658 -1.506392 4 8 0 -0.782366 0.315548 -1.214380 5 7 0 -2.183192 1.986169 0.810098 6 7 0 1.563177 -1.044156 0.236816 7 7 0 -1.974623 2.727570 -0.298785 8 7 0 -3.796983 3.457332 0.804334 9 7 0 8.658703 0.774869 -1.744835 10 6 0 -1.502785 -0.184661 -0.115626 11 6 0 -0.864155 -1.546700 0.272604 12 6 0 -1.375820 0.813213 1.054996 13 6 0 -2.968340 -0.395538 -0.486548 14 6 0 -0.773671 -2.474247 -0.935792 15 6 0 0.491474 -1.365342 0.888595 16 6 0 -3.929330 -0.768455 0.445787 17 6 0 -3.407582 -0.220037 -1.795905 18 6 0 2.655857 -0.935372 1.065368 19 6 0 -5.260857 -0.963155 0.138691 20 6 0 -4.734908 -0.405261 -2.157413 21 6 0 -3.278571 2.424592 1.443626 22 6 0 2.396179 -1.184058 2.385802 23 6 0 -5.638401 -0.773936 -1.178608 24 6 0 3.952386 -0.572937 0.483676 25 6 0 -2.967414 3.596910 -0.254036 26 6 0 5.120589 -0.540772 1.252540 27 6 0 4.028786 -0.250271 -0.875033 28 6 0 6.331273 -0.193783 0.685545 29 6 0 5.234910 0.097395 -1.453359 30 6 0 6.394919 0.127961 -0.674332 31 6 0 7.643808 0.485040 -1.264971 32 1 0 -1.519384 -1.987156 1.024915 33 1 0 -0.332473 1.112530 1.137387 34 1 0 -1.699292 0.378652 1.995722 35 1 0 -0.097708 -2.051127 -1.674379 36 1 0 -1.754209 -2.608775 -1.389371 37 1 0 -0.395089 -3.448618 -0.632395 38 1 0 -1.020619 1.253164 -1.304467 39 1 0 -2.679140 0.062821 -2.540884 40 1 0 -5.972220 -1.247824 0.898223 41 1 0 -5.068740 -0.268242 -3.174905 42 1 0 -3.646985 1.972241 2.349085 43 1 0 3.070684 -1.162165 3.224199 44 1 0 -3.088515 4.355630 -1.008784 45 1 0 5.089024 -0.794102 2.302672 46 1 0 3.126106 -0.275657 -1.466800 47 1 0 7.228948 -0.172675 1.286102 48 1 0 5.285609 0.346111 -2.503488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431154 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522101 4.239977 6.279264 0.000000 5 N 4.942339 3.366750 6.041697 2.975197 0.000000 6 N 2.557715 5.334875 8.665460 3.075116 4.852505 7 N 5.854577 4.486240 6.287088 2.842119 1.350110 8 N 7.009108 4.506514 5.881868 4.799367 2.183729 9 N 9.329629 12.816810 15.680981 9.467108 11.204536 10 C 3.788359 2.866478 5.650268 1.405870 2.456099 11 C 2.830361 3.121588 6.343818 2.384487 3.809189 12 C 3.544999 2.882661 6.362340 2.397899 1.444871 13 C 4.969668 2.361766 4.123880 2.411195 2.823168 14 C 3.953962 4.148031 6.361330 2.803685 4.993015 15 C 1.743805 4.156434 7.804039 2.978349 4.288663 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248167 9.919723 4.310850 5.658353 19 C 6.518454 2.334352 2.339793 4.850027 4.315243 20 C 7.350031 4.101380 2.349859 4.126919 4.586536 21 C 5.786244 3.394198 5.781241 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031230 5.788249 23 C 7.460363 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621299 11.064233 5.107904 6.655892 25 C 6.973538 4.993367 6.160695 4.057588 2.083716 26 C 4.694502 8.699807 12.364148 6.454755 7.741215 27 C 4.962212 8.051391 10.994291 4.856181 6.813957 28 C 6.065377 9.971521 13.457530 7.380582 8.789984 29 C 6.276754 9.409218 12.205211 6.025970 7.982415 30 C 6.749416 10.294717 13.389476 7.200019 8.901712 31 C 8.172471 11.682676 14.641534 8.428031 10.155257 32 H 2.789562 2.395101 6.057116 3.295464 4.034117 33 H 3.240575 3.871196 7.397571 2.523567 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979913 6.916337 2.506294 5.178961 36 H 4.821521 3.970775 5.429566 3.086546 5.112260 37 H 3.909511 4.675124 7.043733 3.828529 5.900425 38 H 5.132731 4.527243 6.306942 0.971598 2.521956 39 H 6.389901 4.478686 4.486872 2.328355 3.895422 40 H 6.936105 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749470 5.411932 42 H 5.647366 2.983562 5.846412 4.863019 2.123997 43 H 2.443171 6.796143 11.060212 6.060579 6.583549 44 H 7.927242 5.987040 6.570655 4.656485 3.121263 45 H 4.424296 8.665515 12.604125 6.933556 7.927346 46 H 4.889411 7.439666 10.073833 3.960984 6.203932 47 H 6.763423 10.822336 14.447701 8.406660 9.668277 48 H 7.096961 9.889615 12.319893 6.203471 8.333825 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022591 2.251759 0.000000 9 N 7.588299 10.907415 12.993767 0.000000 10 C 3.203603 2.955886 4.401565 10.335901 0.000000 11 C 2.479067 4.452977 5.824478 10.007226 1.553616 12 C 3.571686 2.419927 3.593915 10.417878 1.543447 13 C 4.634502 3.282763 4.147002 11.753351 1.526402 14 C 2.980106 5.376520 6.881285 10.009045 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503391 4.073998 4.243035 12.870091 2.558148 17 C 5.433192 3.603211 4.520610 12.107339 2.540244 18 C 1.375602 6.059653 7.810450 6.845168 4.387781 19 C 6.825220 4.961066 4.703904 14.153535 3.846276 20 C 6.768042 4.570372 4.956942 13.451830 3.829383 21 C 6.077099 2.197288 1.320604 12.465407 3.520353 22 C 2.309027 6.450717 7.899290 7.753629 4.738973 23 C 7.344329 5.143725 5.022600 14.391893 4.310510 24 C 2.447715 6.828984 8.740630 5.378871 5.501711 25 C 6.504358 1.320374 1.351967 12.056242 4.057656 26 C 3.733667 7.964339 9.783088 4.820105 6.772576 27 C 2.818810 6.726107 8.820955 4.821161 5.583841 28 C 4.864075 8.859521 10.766908 3.501709 7.874923 29 C 4.200172 7.760684 9.897547 3.502326 6.874999 30 C 5.054679 8.772014 10.823402 2.586346 7.923612 31 C 6.447315 9.923541 12.000343 1.159432 9.242817 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009287 2.714332 4.196647 9.447881 2.149971 34 H 3.970118 3.295145 3.911263 11.019837 2.194021 35 H 2.724922 5.315169 7.083204 9.201409 2.808496 36 H 4.012178 5.451104 6.766307 10.954640 2.749903 37 H 3.220524 6.383691 7.831297 10.052189 3.485320 38 H 3.785398 2.023708 4.124754 9.701132 1.926958 39 H 5.190209 3.553060 4.895177 11.388037 2.706831 40 H 7.567110 5.763451 5.184492 15.004697 4.704684 41 H 7.498280 5.178853 5.597465 13.841093 4.699171 42 H 6.380135 3.221573 2.148081 13.023972 3.914667 43 H 3.348277 7.279875 8.623244 7.724595 5.746875 44 H 7.235153 2.096529 2.143890 12.302875 4.891473 45 H 4.094128 8.310527 9.963976 5.620195 7.047804 46 H 2.436318 6.033329 8.186721 5.638310 4.822922 47 H 5.827644 9.779008 11.618098 3.482617 8.843537 48 H 4.826863 7.952548 10.154548 3.483841 7.215670 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844044 4.482841 17 C 3.536634 3.650109 1.392175 3.571938 4.870410 18 C 3.659602 4.394551 5.859305 4.258455 2.213747 19 C 4.437279 4.369051 2.443102 4.855178 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994563 5.374468 22 C 3.902165 4.470807 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918520 5.535125 6.990655 5.288241 3.573483 25 C 5.581914 3.463481 3.999213 6.491244 6.155766 26 C 6.147303 6.638948 8.275040 6.577950 4.716045 27 C 5.190248 5.836589 7.009407 5.292764 4.106865 28 C 7.333150 7.781376 9.375356 7.636064 5.959616 29 C 6.548327 7.106756 8.274721 6.556238 5.488581 30 C 7.509683 7.990278 9.379762 7.630762 6.286760 31 C 8.881303 9.318993 10.677033 8.928589 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011096 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431959 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426270 2.679706 3.753732 3.735307 39 H 3.714895 3.897702 2.124624 3.555820 4.884032 40 H 5.154906 5.039776 3.415740 5.647357 6.464770 41 H 5.585544 5.718327 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756029 6.230378 5.513559 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436399 4.443110 4.781294 7.211869 7.010413 45 H 6.334661 6.777490 8.535790 6.905196 4.843903 46 H 4.534673 5.273749 6.173940 4.508218 3.698186 47 H 8.271242 8.664146 10.352615 8.618350 6.853759 48 H 7.007783 7.566745 8.529112 6.864908 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742690 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408038 4.183930 6.830071 4.136320 4.805878 22 C 6.629362 7.218009 1.368512 7.983014 8.491156 23 C 2.357884 2.380003 8.593963 1.383336 1.382129 24 C 7.884232 7.712986 1.466531 9.227954 9.081440 25 C 4.524539 4.140072 7.341905 5.119405 4.771189 26 C 9.088659 9.062317 2.503127 10.449569 10.429619 27 C 8.083606 7.493229 2.473752 9.371943 8.858377 28 C 10.279479 10.050053 3.768673 11.630497 11.427488 29 C 9.398922 8.655100 3.749947 10.668669 10.007278 30 C 10.423452 9.872591 4.258851 11.734933 11.240859 31 C 11.765860 11.086579 5.685746 13.061314 12.442737 32 H 2.761967 3.826882 4.305871 3.979019 4.792619 33 H 4.117499 4.453788 3.623424 5.440114 5.704457 34 H 2.948088 4.201561 4.643225 4.234827 5.203654 35 H 4.563078 3.784564 4.041441 5.579339 4.944272 36 H 3.389061 2.933424 5.317396 4.164087 3.785489 37 H 4.564713 4.566464 4.301985 5.517952 5.515589 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348683 4.695140 7.058892 4.013350 5.210050 43 H 7.541537 8.249665 2.209993 8.886762 9.511147 44 H 5.392495 4.653826 8.080508 5.858775 5.166821 45 H 9.207572 9.450936 2.733346 10.575038 10.795980 46 H 7.326664 6.542207 2.658614 8.566878 7.892355 47 H 11.205724 11.074149 4.641507 12.567285 12.451736 48 H 9.739383 8.740295 4.614599 10.950947 10.054605 21 22 23 24 25 21 C 0.000000 22 C 6.790643 0.000000 23 C 4.761879 8.799301 0.000000 24 C 7.886281 2.532457 9.735851 0.000000 25 C 2.086434 7.654706 5.205122 8.112674 0.000000 26 C 8.909309 3.020019 11.032711 1.398887 9.209016 27 C 8.119639 3.764360 9.686118 1.398585 8.008323 28 C 9.988978 4.399600 12.127849 2.417355 10.085521 29 C 9.289119 4.943649 10.911626 2.417915 8.997949 30 C 10.165465 5.203435 12.077604 2.792527 9.993174 31 C 11.419139 6.606939 13.342022 4.219440 11.104222 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778677 6.088962 4.650608 3.879576 34 H 2.642878 4.400807 5.188585 5.927332 4.126346 35 H 6.314421 4.843176 5.707565 4.821360 6.492527 36 H 5.973637 5.788564 4.300931 6.341780 6.424280 37 H 6.864323 4.693498 5.911395 5.330638 7.509958 38 H 3.744677 5.588618 5.044689 5.591322 3.222818 39 H 4.670503 7.182326 3.363508 7.316372 4.219307 40 H 4.586921 8.499827 2.156208 9.956161 5.816185 41 H 5.637986 9.353352 2.136689 9.739547 5.280762 42 H 1.077129 6.817873 4.894062 8.228495 3.142867 43 H 7.506551 1.076265 9.766453 2.938547 8.438338 44 H 3.127194 8.502542 5.730899 8.723101 1.077017 45 H 9.006365 2.722204 11.278181 2.156294 9.524911 46 H 7.535371 4.024988 8.783389 2.139035 7.321103 47 H 10.824905 5.058448 13.115067 3.397051 10.979417 48 H 9.656344 5.881784 11.060913 3.397835 9.150962 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490505 8.366442 33 H 5.699347 4.992758 6.805595 6.224003 7.036299 34 H 6.921592 6.437985 8.156850 7.749736 8.526915 35 H 6.170790 4.572744 7.095826 5.753416 6.921179 36 H 7.649783 6.266587 8.689791 7.495013 8.626082 37 H 6.513928 5.464336 7.587810 6.704108 7.674496 38 H 6.889915 5.285946 7.752685 6.363145 7.526843 39 H 8.694260 6.918768 9.574091 7.988497 9.264276 40 H 11.120966 10.205864 12.350391 11.529931 12.542402 41 H 11.113009 9.383747 12.036150 10.452875 11.739903 42 H 9.186294 8.616957 10.345272 9.841833 10.648111 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822307 8.478690 10.597184 9.360000 10.388482 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353809 3.321063 0.000000 34 H 9.896310 2.563567 1.772995 0.000000 35 H 8.156643 3.051466 4.239088 4.683860 0.000000 36 H 9.894943 2.504063 4.717409 4.515151 1.770931 37 H 8.972050 2.479231 4.892864 4.822441 1.768374 38 H 8.698499 4.021748 2.540861 3.480893 3.450644 39 H 10.410066 4.273449 4.487584 4.651950 3.447231 40 H 13.895267 4.515575 6.118433 4.701898 6.463240 41 H 12.877273 5.761170 6.552451 6.205403 5.490120 42 H 11.948020 4.685823 3.632259 2.541240 6.706201 43 H 6.616601 5.156179 4.594617 5.161002 5.901274 44 H 11.411830 6.843174 4.766499 5.174297 7.101724 45 H 4.570689 6.835722 5.863938 6.895709 6.655767 46 H 4.585742 5.542422 4.546495 5.975085 3.686239 47 H 2.666960 8.938337 7.671307 8.973349 8.122371 48 H 2.667270 8.012595 6.738413 8.308597 5.950989 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790587 0.000000 39 H 3.052689 4.603197 2.386699 0.000000 40 H 4.987674 6.187946 5.968679 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208411 6.989260 4.556678 5.338015 4.228539 43 H 6.830615 5.666813 6.563642 8.233909 9.337645 44 H 7.101279 8.264532 3.740176 4.576366 6.584157 45 H 7.984614 6.762882 7.384476 9.194494 11.159277 46 H 5.409890 4.812767 4.422553 5.913468 9.450819 47 H 9.684516 8.516946 8.763528 10.624100 13.250556 48 H 7.715675 7.083169 6.482971 7.969873 11.868065 41 42 43 44 45 41 H 0.000000 42 H 6.128264 0.000000 43 H 10.392201 7.464409 0.000000 44 H 5.476639 4.155445 9.289776 0.000000 45 H 11.552512 9.163660 2.249085 10.215558 0.000000 46 H 8.370972 8.092514 4.774353 7.764026 4.281442 47 H 13.082158 11.136270 4.693237 11.498786 2.449257 48 H 10.394266 10.294805 6.323543 9.404059 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254072468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855863468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3405 469. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000598 -0.000003295 -0.000002142 2 9 0.000000429 -0.000003539 -0.000000951 3 9 0.000000104 -0.000000201 -0.000000715 4 8 -0.000000090 0.000001322 0.000000613 5 7 -0.000000651 -0.000001769 0.000003113 6 7 0.000000320 0.000000180 -0.000001343 7 7 -0.000001109 -0.000000284 0.000004065 8 7 -0.000000999 -0.000002292 0.000004972 9 7 -0.000000454 0.000005227 0.000000623 10 6 -0.000000010 -0.000000412 -0.000000045 11 6 0.000000510 -0.000000626 -0.000001968 12 6 -0.000000187 -0.000001876 0.000001371 13 6 0.000000019 -0.000000350 -0.000000191 14 6 0.000000696 0.000001008 -0.000003146 15 6 0.000000484 -0.000001075 -0.000001757 16 6 0.000000322 -0.000001906 -0.000000642 17 6 -0.000000056 0.000001342 0.000000105 18 6 0.000000351 -0.000000535 -0.000001387 19 6 0.000000222 -0.000001907 -0.000000856 20 6 -0.000000083 0.000001398 -0.000000107 21 6 -0.000000591 -0.000003118 0.000003645 22 6 0.000000544 -0.000002539 -0.000001673 23 6 0.000000220 -0.000000218 -0.000000445 24 6 0.000000118 0.000000625 -0.000000994 25 6 -0.000001288 -0.000000461 0.000005320 26 6 0.000000269 -0.000000057 -0.000001002 27 6 0.000000010 0.000002515 -0.000000422 28 6 0.000000100 0.000001148 -0.000000722 29 6 -0.000000108 0.000003703 -0.000000027 30 6 -0.000000179 0.000002986 -0.000000039 31 6 -0.000000240 0.000004182 0.000000217 32 1 0.000000641 -0.000001865 -0.000002461 33 1 -0.000000286 -0.000001690 0.000001677 34 1 -0.000000042 -0.000003275 0.000000824 35 1 0.000000523 0.000002281 -0.000002677 36 1 0.000000706 0.000001320 -0.000003331 37 1 0.000001053 0.000000728 -0.000004572 38 1 -0.000000555 0.000001462 0.000001926 39 1 -0.000000240 0.000002594 0.000000407 40 1 0.000000449 -0.000003172 -0.000001152 41 1 -0.000000172 0.000002694 0.000000129 42 1 -0.000000537 -0.000004413 0.000003123 43 1 0.000000611 -0.000003422 -0.000001640 44 1 -0.000001525 0.000000341 0.000006362 45 1 0.000000379 -0.000001530 -0.000001264 46 1 -0.000000059 0.000003030 -0.000000464 47 1 0.000000107 0.000000582 -0.000000619 48 1 -0.000000323 0.000005158 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000044 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= 7.28D-12 DEPred=-2.98D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.57862965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.247533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570530 2.601827 2 9 0 -3.556453 -0.945732 1.733667 3 9 0 -6.924680 -0.955651 -1.506370 4 8 0 -0.782364 0.315520 -1.214395 5 7 0 -2.183170 1.986172 0.810074 6 7 0 1.563171 -1.044162 0.236821 7 7 0 -1.974603 2.727560 -0.298818 8 7 0 -3.796943 3.457353 0.804312 9 7 0 8.658681 0.774930 -1.744820 10 6 0 -1.502783 -0.184673 -0.115634 11 6 0 -0.864161 -1.546712 0.272607 12 6 0 -1.375805 0.813211 1.054978 13 6 0 -2.968340 -0.395545 -0.486548 14 6 0 -0.773680 -2.474271 -0.935780 15 6 0 0.491469 -1.365356 0.888598 16 6 0 -3.929329 -0.768445 0.445795 17 6 0 -3.407586 -0.220058 -1.795906 18 6 0 2.655851 -0.935383 1.065372 19 6 0 -5.260859 -0.963139 0.138706 20 6 0 -4.734914 -0.405277 -2.157407 21 6 0 -3.278537 2.424613 1.443609 22 6 0 2.396176 -1.184083 2.385805 23 6 0 -5.638407 -0.773933 -1.178593 24 6 0 3.952378 -0.572936 0.483682 25 6 0 -2.967383 3.596912 -0.254067 26 6 0 5.120590 -0.540821 1.252533 27 6 0 4.028764 -0.250207 -0.875012 28 6 0 6.331270 -0.193818 0.685540 29 6 0 5.234885 0.097474 -1.453336 30 6 0 6.394904 0.127991 -0.674321 31 6 0 7.643789 0.485086 -1.264958 32 1 0 -1.519392 -1.987158 1.024922 33 1 0 -0.332455 1.112520 1.137361 34 1 0 -1.699276 0.378661 1.995710 35 1 0 -0.097714 -2.051159 -1.674371 36 1 0 -1.754219 -2.608797 -1.389359 37 1 0 -0.395104 -3.448640 -0.632375 38 1 0 -1.020614 1.253136 -1.304492 39 1 0 -2.679145 0.062787 -2.540891 40 1 0 -5.972220 -1.247794 0.898245 41 1 0 -5.068750 -0.268269 -3.174899 42 1 0 -3.646948 1.972274 2.349076 43 1 0 3.070681 -1.162193 3.224201 44 1 0 -3.088483 4.355627 -1.008821 45 1 0 5.089035 -0.794205 2.302653 46 1 0 3.126076 -0.275557 -1.466770 47 1 0 7.228953 -0.172749 1.286088 48 1 0 5.285574 0.346240 -2.503454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522113 4.239976 6.279265 0.000000 5 N 4.942355 3.366747 6.041701 2.975199 0.000000 6 N 2.557714 5.334864 8.665458 3.075110 4.852484 7 N 5.854597 4.486236 6.287089 2.842120 1.350110 8 N 7.009123 4.506516 5.881887 4.799372 2.183729 9 N 9.329629 12.816787 15.680973 9.467087 11.204477 10 C 3.788368 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545014 2.882659 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411196 2.823171 14 C 3.953954 4.148036 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196509 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248155 9.919720 4.310850 5.658338 19 C 6.518452 2.334353 2.339794 4.850027 4.315245 20 C 7.350032 4.101380 2.349859 4.126920 4.586542 21 C 5.786256 3.394200 5.781255 4.212379 1.339189 22 C 1.710787 5.992986 10.103443 5.031239 5.788251 23 C 7.460362 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621284 11.064229 5.107896 6.655863 25 C 6.973555 4.993366 6.160705 4.057594 2.083716 26 C 4.694503 8.699800 12.364149 6.454760 7.741212 27 C 4.962210 8.051365 10.994281 4.856149 6.813885 28 C 6.065378 9.971510 13.457529 7.380581 8.789969 29 C 6.276752 9.409191 12.205200 6.025937 7.982339 30 C 6.749415 10.294697 13.389470 7.200002 8.901663 31 C 8.172471 11.682654 14.641527 8.428011 10.155203 32 H 2.789560 2.395100 6.057110 3.295463 4.034118 33 H 3.240595 3.871194 7.397572 2.523566 2.072566 34 H 3.183504 2.296038 6.430381 3.339085 2.055231 35 H 4.384609 4.979916 6.916345 2.506292 5.178961 36 H 4.821514 3.970784 5.429573 3.086542 5.112264 37 H 3.909496 4.675129 7.043737 3.828528 5.900426 38 H 5.132748 4.527241 6.306940 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328356 3.895430 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749472 5.411939 42 H 5.647374 2.983568 5.846429 4.863024 2.123997 43 H 2.443171 6.796135 11.060209 6.060589 6.583553 44 H 7.927262 5.987039 6.570665 4.656490 3.121264 45 H 4.424298 8.665516 12.604129 6.933574 7.927373 46 H 4.889408 7.439632 10.073818 3.960931 6.203832 47 H 6.763424 10.822329 14.447702 8.406666 9.668277 48 H 7.096959 9.889581 12.319878 6.203426 8.333725 6 7 8 9 10 6 N 0.000000 7 N 5.198907 0.000000 8 N 7.022570 2.251759 0.000000 9 N 7.588297 10.907355 12.993692 0.000000 10 C 3.203594 2.955887 4.401571 10.335880 0.000000 11 C 2.479067 4.452977 5.824482 10.007224 1.553615 12 C 3.571665 2.419928 3.593915 10.417833 1.543447 13 C 4.634496 3.282764 4.147014 11.753334 1.526402 14 C 2.980114 5.376521 6.881293 10.009060 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503384 4.073997 4.243044 12.870073 2.558147 17 C 5.433189 3.603215 4.520628 12.107328 2.540244 18 C 1.375602 6.059643 7.810431 6.845167 4.387776 19 C 6.825216 4.961065 4.703916 14.153520 3.846275 20 C 6.768041 4.570376 4.956962 13.451821 3.829383 21 C 6.077077 2.197287 1.320604 12.465340 3.520357 22 C 2.309027 6.450725 7.899289 7.753629 4.738976 23 C 7.344327 5.143726 5.022617 14.391883 4.310510 24 C 2.447714 6.828959 8.740595 5.378871 5.501700 25 C 6.504341 1.320374 1.351967 12.056172 4.057659 26 C 3.733665 7.964343 9.783082 4.820105 6.772576 27 C 2.818810 6.726032 8.820874 4.821161 5.583812 28 C 4.864073 8.859511 10.766887 3.501709 7.874919 29 C 4.200172 7.760604 9.897458 3.502326 6.874970 30 C 5.054678 8.771967 10.823343 2.586346 7.923594 31 C 6.447314 9.923486 12.000275 1.159432 9.242797 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009260 2.714334 4.196646 9.447828 2.149971 34 H 3.970097 3.295146 3.911262 11.019794 2.194021 35 H 2.724929 5.315168 7.083211 9.201423 2.808496 36 H 4.012184 5.451105 6.766320 10.954653 2.749904 37 H 3.220537 6.383692 7.831304 10.052218 3.485320 38 H 3.785388 2.023710 4.124758 9.701098 1.926957 39 H 5.190208 3.553067 4.895195 11.388027 2.706831 40 H 7.567104 5.763449 5.184502 15.004681 4.704684 41 H 7.498280 5.178858 5.597488 13.841088 4.699171 42 H 6.380113 3.221573 2.148081 13.023905 3.914672 43 H 3.348277 7.279886 8.623244 7.724594 5.746879 44 H 7.235137 2.096529 2.143890 12.302802 4.891477 45 H 4.094125 8.310562 9.964003 5.620195 7.047815 46 H 2.436319 6.033220 8.186612 5.638310 4.822879 47 H 5.827642 9.779016 11.618095 3.482617 8.843539 48 H 4.826864 7.952438 10.154430 3.483841 7.215631 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844049 4.482838 17 C 3.536633 3.650111 1.392175 3.571939 4.870410 18 C 3.659601 4.394536 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124947 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470808 6.135978 4.769224 2.429485 23 C 5.049415 5.067310 2.784126 5.159037 6.496032 24 C 4.918520 5.535099 6.990647 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147301 6.638945 8.275041 6.577945 4.716043 27 C 5.190248 5.836531 7.009386 5.292790 4.106864 28 C 7.333148 7.781363 9.375352 7.636063 5.959615 29 C 6.548326 7.106697 8.274699 6.556263 5.488580 30 C 7.509682 7.990239 9.379748 7.630775 6.286759 31 C 8.881302 9.318951 10.677018 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715430 1.085561 2.893358 4.193994 3.011089 35 H 2.152355 4.157822 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426272 2.679705 3.753730 3.735310 39 H 3.714893 3.897705 2.124624 3.555818 4.884033 40 H 5.154905 5.039775 3.415740 5.647363 6.464766 41 H 5.585542 5.718329 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756040 6.230386 5.513553 43 H 4.933837 5.327194 7.129319 5.814302 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334658 6.777510 8.535799 6.905179 4.843901 46 H 4.534673 5.273667 6.173908 4.508258 3.698185 47 H 8.271240 8.664145 10.352616 8.618343 6.853758 48 H 7.007783 7.566669 8.529082 6.864943 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183944 6.830052 4.136331 4.805894 22 C 6.629359 7.218012 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884222 7.712983 1.466531 9.227946 9.081437 25 C 4.524543 4.140085 7.341892 5.119411 4.771203 26 C 9.088656 9.062320 2.503127 10.449567 10.429623 27 C 8.083585 7.493214 2.473752 9.371926 8.858366 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398900 8.655084 3.749946 10.668651 10.007266 30 C 10.423437 9.872583 4.258851 11.734921 11.240853 31 C 11.765843 11.086569 5.685745 13.061300 12.442729 32 H 2.761964 3.826877 4.305871 3.979016 4.792613 33 H 4.117498 4.453790 3.623405 5.440114 5.704459 34 H 2.948088 4.201563 4.643207 4.234827 5.203656 35 H 4.563084 3.784568 4.041444 5.579346 4.944277 36 H 3.389069 2.933424 5.317399 4.164096 3.785491 37 H 4.564717 4.566464 4.301992 5.517957 5.515590 38 H 3.951065 2.847705 4.891039 4.997437 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348695 4.695155 7.058870 4.013364 5.210067 43 H 7.541533 8.249669 2.209993 8.886758 9.511149 44 H 5.392498 4.653839 8.080497 5.858780 5.166835 45 H 9.207577 9.450946 2.733345 10.575041 10.795989 46 H 7.326635 6.542183 2.658613 8.566855 7.892337 47 H 11.205722 11.074154 4.641507 12.567283 12.451741 48 H 9.739354 8.740271 4.614599 10.950923 10.054587 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886247 2.532457 9.735846 0.000000 25 C 2.086434 7.654710 5.205133 8.112644 0.000000 26 C 8.909301 3.020021 11.032712 1.398886 9.209016 27 C 8.119564 3.764359 9.686106 1.398585 8.008244 28 C 9.988956 4.399601 12.127848 2.417355 10.085506 29 C 9.289037 4.943648 10.911613 2.417915 8.997861 30 C 10.165410 5.203435 12.077596 2.792526 9.993119 31 C 11.419077 6.606939 13.342013 4.219440 11.104158 32 H 4.767977 4.222393 4.826352 5.677432 5.908834 33 H 3.239564 3.778680 6.088963 4.650576 3.879577 34 H 2.642877 4.400803 5.188586 5.927306 4.126346 35 H 6.314426 4.843174 5.707572 4.821367 6.492532 36 H 5.973648 5.788562 4.300937 6.341786 6.424288 37 H 6.864328 4.693493 5.911399 5.330652 7.509963 38 H 3.744681 5.588629 5.044688 5.591310 3.222823 39 H 4.670518 7.182332 3.363508 7.316371 4.219323 40 H 4.586929 8.499820 2.156208 9.956151 5.816188 41 H 5.638003 9.353355 2.136689 9.739547 5.280779 42 H 1.077129 6.817865 4.894079 8.228459 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438344 44 H 3.127194 8.502549 5.730909 8.723074 1.077017 45 H 9.006387 2.722207 11.278186 2.156294 9.524945 46 H 7.535270 4.024985 8.783370 2.139035 7.320990 47 H 10.824900 5.058450 13.115069 3.397051 10.979421 48 H 9.656238 5.881782 11.060895 3.397835 9.150842 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366442 33 H 5.699342 4.992685 6.805578 6.223930 7.036252 34 H 6.921585 6.437932 8.156835 7.749682 8.526878 35 H 6.170785 4.572770 7.095825 5.753442 6.921191 36 H 7.649779 6.266609 8.689791 7.495035 8.626093 37 H 6.513921 5.464380 7.587811 6.704153 7.674520 38 H 6.889923 5.285897 7.752683 6.363094 7.526816 39 H 8.694267 6.918755 9.574095 7.988482 9.264270 40 H 11.120961 10.205847 12.350384 11.529912 12.542388 41 H 11.113014 9.383739 12.036153 10.452867 11.739900 42 H 9.186282 8.616886 10.345247 9.841756 10.648056 43 H 2.911306 4.307342 4.244289 5.305647 5.283323 44 H 9.822311 8.478609 10.597172 9.359909 10.388427 45 H 1.080718 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353759 3.321064 0.000000 34 H 9.896269 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239081 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972077 2.479232 4.892860 4.822441 1.768374 38 H 8.698468 4.021748 2.540862 3.480894 3.450641 39 H 10.410058 4.273444 4.487587 4.651953 3.447233 40 H 13.895252 4.515571 6.118432 4.701897 6.463248 41 H 12.877269 5.761164 6.552454 6.205406 5.490125 42 H 11.947958 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594623 5.161000 5.901271 44 H 11.411763 6.843176 4.766500 5.174297 7.101729 45 H 4.570690 6.835718 5.863963 6.895723 6.655751 46 H 4.585742 5.542426 4.546393 5.975014 3.686284 47 H 2.666959 8.938335 7.671306 8.973344 8.122364 48 H 2.667270 8.012599 6.738321 8.308529 5.951025 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052683 4.603194 2.386701 0.000000 40 H 4.987685 6.187952 5.968677 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338030 4.228551 43 H 6.830612 5.666806 6.563656 8.233916 9.337637 44 H 7.101286 8.264537 3.740180 4.576382 6.584160 45 H 7.984599 6.762854 7.384504 9.194508 11.159277 46 H 5.409924 4.812835 4.422474 5.913443 9.450796 47 H 9.684510 8.516937 8.763539 10.624108 13.250552 48 H 7.715707 7.083230 6.482898 7.969849 11.868042 41 42 43 44 45 41 H 0.000000 42 H 6.128283 0.000000 43 H 10.392205 7.464400 0.000000 44 H 5.476656 4.155445 9.289785 0.000000 45 H 11.552522 9.163676 2.249093 10.215596 0.000000 46 H 8.370958 8.092421 4.774348 7.763911 4.281442 47 H 13.082164 11.136260 4.693241 11.498794 2.449258 48 H 10.394252 10.294706 6.323540 9.403932 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260127279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861918386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2327 2219. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000709 -0.000003349 -0.000002012 2 9 0.000000389 -0.000003538 -0.000000875 3 9 0.000000234 -0.000000188 -0.000000664 4 8 -0.000000317 0.000001444 0.000000612 5 7 -0.000000708 -0.000001866 0.000003041 6 7 0.000000290 0.000000168 -0.000001452 7 7 -0.000000715 -0.000000186 0.000003919 8 7 -0.000001132 -0.000002476 0.000005346 9 7 -0.000000404 0.000005171 0.000000580 10 6 0.000000058 -0.000000293 0.000000037 11 6 0.000000479 -0.000000701 -0.000001913 12 6 -0.000000231 -0.000001959 0.000001335 13 6 0.000000111 -0.000000271 -0.000000163 14 6 0.000000717 0.000001058 -0.000003231 15 6 0.000000510 -0.000001027 -0.000001787 16 6 0.000000171 -0.000001884 -0.000000659 17 6 -0.000000109 0.000001355 0.000000042 18 6 0.000000313 -0.000000648 -0.000001335 19 6 0.000000343 -0.000001908 -0.000000798 20 6 -0.000000049 0.000001416 -0.000000076 21 6 -0.000000858 -0.000002944 0.000003686 22 6 0.000000491 -0.000002464 -0.000001579 23 6 0.000000073 -0.000000239 -0.000000544 24 6 0.000000264 0.000000628 -0.000000896 25 6 -0.000001240 -0.000000716 0.000005241 26 6 0.000000205 -0.000000041 -0.000000923 27 6 -0.000000029 0.000002491 -0.000000534 28 6 0.000000056 0.000001103 -0.000000459 29 6 -0.000000209 0.000003677 -0.000000155 30 6 -0.000000104 0.000003010 -0.000000211 31 6 -0.000000251 0.000004275 0.000000266 32 1 0.000000712 -0.000001932 -0.000002482 33 1 -0.000000324 -0.000001658 0.000001683 34 1 0.000000000 -0.000003281 0.000000735 35 1 0.000000504 0.000002239 -0.000002649 36 1 0.000000727 0.000001331 -0.000003306 37 1 0.000001041 0.000000740 -0.000004554 38 1 -0.000000519 0.000001464 0.000001919 39 1 -0.000000211 0.000002623 0.000000404 40 1 0.000000440 -0.000003184 -0.000001160 41 1 -0.000000166 0.000002701 0.000000122 42 1 -0.000000468 -0.000004385 0.000003022 43 1 0.000000552 -0.000003422 -0.000001689 44 1 -0.000001518 0.000000400 0.000006288 45 1 0.000000396 -0.000001474 -0.000001342 46 1 -0.000000039 0.000003012 -0.000000459 47 1 0.000000130 0.000000601 -0.000000598 48 1 -0.000000314 0.000005131 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006288 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000040 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= -1.91D-11 DEPred=-1.25D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.18405593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 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0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.992100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570495 2.601825 2 9 0 -3.556459 -0.945761 1.733656 3 9 0 -6.924671 -0.955660 -1.506395 4 8 0 -0.782367 0.315555 -1.214377 5 7 0 -2.183197 1.986169 0.810104 6 7 0 1.563178 -1.044154 0.236814 7 7 0 -1.974628 2.727573 -0.298777 8 7 0 -3.796990 3.457328 0.804343 9 7 0 8.658709 0.774854 -1.744837 10 6 0 -1.502786 -0.184658 -0.115626 11 6 0 -0.864154 -1.546697 0.272602 12 6 0 -1.375823 0.813213 1.054999 13 6 0 -2.968340 -0.395536 -0.486548 14 6 0 -0.773669 -2.474242 -0.935796 15 6 0 0.491475 -1.365339 0.888592 16 6 0 -3.929330 -0.768458 0.445785 17 6 0 -3.407582 -0.220032 -1.795905 18 6 0 2.655858 -0.935369 1.065366 19 6 0 -5.260857 -0.963159 0.138687 20 6 0 -4.734907 -0.405256 -2.157414 21 6 0 -3.278578 2.424588 1.443632 22 6 0 2.396179 -1.184052 2.385801 23 6 0 -5.638401 -0.773936 -1.178611 24 6 0 3.952388 -0.572936 0.483674 25 6 0 -2.967420 3.596911 -0.254027 26 6 0 5.120588 -0.540755 1.252543 27 6 0 4.028792 -0.250290 -0.875039 28 6 0 6.331272 -0.193770 0.685547 29 6 0 5.234917 0.097372 -1.453365 30 6 0 6.394923 0.127954 -0.674333 31 6 0 7.643813 0.485029 -1.264973 32 1 0 -1.519382 -1.987155 1.024912 33 1 0 -0.332476 1.112532 1.137391 34 1 0 -1.699294 0.378649 1.995724 35 1 0 -0.097707 -2.051119 -1.674383 36 1 0 -1.754207 -2.608770 -1.389375 37 1 0 -0.395086 -3.448612 -0.632401 38 1 0 -1.020621 1.253170 -1.304463 39 1 0 -2.679140 0.062830 -2.540883 40 1 0 -5.972219 -1.247832 0.898218 41 1 0 -5.068740 -0.268235 -3.174906 42 1 0 -3.646991 1.972233 2.349090 43 1 0 3.070683 -1.162160 3.224198 44 1 0 -3.088522 4.355633 -1.008772 45 1 0 5.089019 -0.794069 2.302679 46 1 0 3.126115 -0.275688 -1.466809 47 1 0 7.228945 -0.172650 1.286109 48 1 0 5.285620 0.346072 -2.503498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522098 4.239977 6.279264 0.000000 5 N 4.942334 3.366750 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665460 3.075118 4.852510 7 N 5.854572 4.486241 6.287088 2.842120 1.350110 8 N 7.009104 4.506514 5.881867 4.799367 2.183729 9 N 9.329629 12.816815 15.680984 9.467114 11.204550 10 C 3.788356 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809189 12 C 3.544994 2.882661 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411195 2.823168 14 C 3.953964 4.148029 6.361329 2.803685 4.993015 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208521 1.352435 3.580241 3.719489 3.281719 17 C 6.196504 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310850 5.658356 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350030 4.101380 2.349859 4.126919 4.586535 21 C 5.786239 3.394198 5.781240 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031228 5.788247 23 C 7.460363 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064234 5.107906 6.655898 25 C 6.973533 4.993368 6.160695 4.057589 2.083716 26 C 4.694501 8.699806 12.364148 6.454753 7.741212 27 C 4.962213 8.051397 10.994295 4.856190 6.813976 28 C 6.065377 9.971521 13.457530 7.380582 8.789985 29 C 6.276754 9.409225 12.205215 6.025979 7.982435 30 C 6.749416 10.294721 13.389479 7.200023 8.901723 31 C 8.172471 11.682681 14.641537 8.428036 10.155270 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240569 3.871197 7.397571 2.523567 2.072565 34 H 3.183488 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979911 6.916336 2.506294 5.178962 36 H 4.821522 3.970772 5.429564 3.086547 5.112260 37 H 3.909515 4.675123 7.043733 3.828529 5.900425 38 H 5.132727 4.527244 6.306942 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328355 3.895421 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647362 2.983562 5.846410 4.863019 2.123997 43 H 2.443171 6.796143 11.060211 6.060577 6.583546 44 H 7.927238 5.987041 6.570655 4.656486 3.121263 45 H 4.424296 8.665511 12.604123 6.933550 7.927334 46 H 4.889412 7.439675 10.073839 3.961000 6.203960 47 H 6.763422 10.822335 14.447700 8.406658 9.668273 48 H 7.096962 9.889624 12.319900 6.203485 8.333853 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022595 2.251759 0.000000 9 N 7.588299 10.907431 12.993784 0.000000 10 C 3.203605 2.955887 4.401565 10.335907 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571690 2.419927 3.593915 10.417888 1.543447 13 C 4.634503 3.282763 4.147002 11.753356 1.526402 14 C 2.980104 5.376521 6.881285 10.009042 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503392 4.073999 4.243035 12.870095 2.558148 17 C 5.433193 3.603211 4.520609 12.107344 2.540244 18 C 1.375602 6.059655 7.810452 6.845168 4.387781 19 C 6.825221 4.961066 4.703904 14.153539 3.846275 20 C 6.768043 4.570372 4.956940 13.451834 3.829383 21 C 6.077103 2.197288 1.320604 12.465423 3.520353 22 C 2.309027 6.450715 7.899289 7.753629 4.738971 23 C 7.344330 5.143725 5.022598 14.391897 4.310510 24 C 2.447715 6.828990 8.740636 5.378871 5.501713 25 C 6.504363 1.320374 1.351967 12.056260 4.057656 26 C 3.733668 7.964335 9.783085 4.820105 6.772575 27 C 2.818810 6.726128 8.820976 4.821161 5.583849 28 C 4.864075 8.859521 10.766909 3.501709 7.874924 29 C 4.200173 7.760707 9.897570 3.502326 6.875007 30 C 5.054679 8.772026 10.823415 2.586346 7.923616 31 C 6.447316 9.923555 12.000359 1.159432 9.242822 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009292 2.714332 4.196647 9.447893 2.149971 34 H 3.970121 3.295145 3.911263 11.019846 2.194021 35 H 2.724921 5.315169 7.083204 9.201408 2.808496 36 H 4.012177 5.451105 6.766307 10.954638 2.749904 37 H 3.220521 6.383692 7.831296 10.052183 3.485320 38 H 3.785400 2.023709 4.124754 9.701141 1.926958 39 H 5.190210 3.553060 4.895175 11.388041 2.706831 40 H 7.567110 5.763452 5.184492 15.004701 4.704684 41 H 7.498281 5.178853 5.597463 13.841097 4.699171 42 H 6.380139 3.221573 2.148080 13.023986 3.914667 43 H 3.348277 7.279872 8.623242 7.724595 5.746874 44 H 7.235158 2.096529 2.143890 12.302894 4.891474 45 H 4.094129 8.310513 9.963962 5.620195 7.047799 46 H 2.436317 6.033361 8.186753 5.638310 4.822935 47 H 5.827645 9.779003 11.618093 3.482617 8.843536 48 H 4.826863 7.952580 10.154581 3.483841 7.215681 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482841 17 C 3.536634 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437279 4.369051 2.443102 4.855177 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994562 5.374468 22 C 3.902165 4.470805 6.135977 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918520 5.535129 6.990657 5.288239 3.573483 25 C 5.581914 3.463481 3.999213 6.491244 6.155766 26 C 6.147303 6.638946 8.275039 6.577953 4.716045 27 C 5.190248 5.836604 7.009414 5.292758 4.106865 28 C 7.333150 7.781377 9.375356 7.636065 5.959616 29 C 6.548327 7.106771 8.274727 6.556232 5.488581 30 C 7.509684 7.990286 9.379766 7.630760 6.286761 31 C 8.881304 9.319003 10.677038 8.928586 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426270 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647355 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230377 5.513560 43 H 4.933836 5.327189 7.129317 5.814306 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334661 6.777481 8.535786 6.905202 4.843903 46 H 4.534673 5.273771 6.173949 4.508207 3.698186 47 H 8.271243 8.664143 10.352613 8.618353 6.853760 48 H 7.007783 7.566765 8.529122 6.864899 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183928 6.830074 4.136319 4.805876 22 C 6.629362 7.218008 1.368512 7.983014 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712988 1.466531 9.227956 9.081441 25 C 4.524539 4.140071 7.341908 5.119406 4.771189 26 C 9.088658 9.062316 2.503127 10.449569 10.429619 27 C 8.083612 7.493235 2.473752 9.371947 8.858382 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398928 8.655106 3.749947 10.668675 10.007283 30 C 10.423455 9.872595 4.258852 11.734937 11.240862 31 C 11.765864 11.086584 5.685746 13.061318 12.442740 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704457 34 H 2.948088 4.201561 4.643227 4.234827 5.203654 35 H 4.563077 3.784563 4.041441 5.579337 4.944271 36 H 3.389059 2.933425 5.317396 4.164085 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695138 7.058895 4.013349 5.210048 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653826 8.080511 5.858776 5.166821 45 H 9.207569 9.450933 2.733346 10.575036 10.795978 46 H 7.326673 6.542216 2.658614 8.566885 7.892363 47 H 11.205723 11.074148 4.641507 12.567284 12.451735 48 H 9.739391 8.740304 4.614599 10.950954 10.054612 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761877 8.799301 0.000000 24 C 7.886288 2.532457 9.735852 0.000000 25 C 2.086434 7.654704 5.205122 8.112680 0.000000 26 C 8.909307 3.020018 11.032711 1.398887 9.209012 27 C 8.119659 3.764361 9.686123 1.398585 8.008346 28 C 9.988979 4.399600 12.127850 2.417356 10.085521 29 C 9.289140 4.943650 10.911631 2.417915 8.997973 30 C 10.165477 5.203435 12.077607 2.792527 9.993188 31 C 11.419153 6.606939 13.342026 4.219440 11.104238 32 H 4.767973 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778675 6.088962 4.650614 3.879576 34 H 2.642878 4.400806 5.188585 5.927337 4.126346 35 H 6.314421 4.843177 5.707563 4.821359 6.492528 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693499 5.911395 5.330635 7.509958 38 H 3.744678 5.588615 5.044689 5.591325 3.222819 39 H 4.670501 7.182325 3.363508 7.316373 4.219306 40 H 4.586921 8.499827 2.156208 9.956162 5.816186 41 H 5.637984 9.353352 2.136689 9.739548 5.280761 42 H 1.077129 6.817873 4.894060 8.228501 3.142866 43 H 7.506550 1.076265 9.766452 2.938547 8.438335 44 H 3.127194 8.502540 5.730900 8.723108 1.077017 45 H 9.006352 2.722202 11.278179 2.156294 9.524897 46 H 7.535399 4.024989 8.783395 2.139035 7.321136 47 H 10.824901 5.058447 13.115066 3.397051 10.979411 48 H 9.656373 5.881785 11.060920 3.397835 9.150997 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699344 4.992777 6.805595 6.224021 7.036309 34 H 6.921590 6.437998 8.156851 7.749749 8.526923 35 H 6.170793 4.572738 7.095829 5.753411 6.921178 36 H 7.649785 6.266582 8.689793 7.495009 8.626081 37 H 6.513931 5.464324 7.587811 6.704097 7.674491 38 H 6.889912 5.285960 7.752684 6.363159 7.526850 39 H 8.694259 6.918774 9.574091 7.988504 9.264280 40 H 11.120965 10.205869 12.350392 11.529936 12.542405 41 H 11.113008 9.383752 12.036150 10.452880 11.739906 42 H 9.186292 8.616975 10.345273 9.841852 10.648122 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822303 8.478713 10.597184 9.360026 10.388496 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353820 3.321063 0.000000 34 H 9.896318 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894941 2.504063 4.717410 4.515150 1.770931 37 H 8.972044 2.479231 4.892865 4.822441 1.768374 38 H 8.698507 4.021748 2.540860 3.480893 3.450644 39 H 10.410070 4.273450 4.487584 4.651950 3.447231 40 H 13.895271 4.515574 6.118433 4.701898 6.463238 41 H 12.877276 5.761171 6.552451 6.205403 5.490119 42 H 11.948033 4.685821 3.632260 2.541240 6.706200 43 H 6.616601 5.156179 4.594614 5.161001 5.901275 44 H 11.411846 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863926 6.895701 6.655774 46 H 4.585742 5.542421 4.546522 5.975104 3.686227 47 H 2.666959 8.938337 7.671303 8.973346 8.122375 48 H 2.667270 8.012595 6.738437 8.308615 5.950980 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790587 0.000000 39 H 3.052691 4.603199 2.386699 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989259 4.556678 5.338014 4.228538 43 H 6.830616 5.666814 6.563639 8.233908 9.337645 44 H 7.101280 8.264533 3.740177 4.576365 6.584158 45 H 7.984619 6.762892 7.384467 9.194491 11.159274 46 H 5.409881 4.812747 4.422576 5.913477 9.450825 47 H 9.684519 8.516951 8.763524 10.624098 13.250555 48 H 7.715668 7.083152 6.482992 7.969882 11.868072 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392201 7.464408 0.000000 44 H 5.476638 4.155445 9.289773 0.000000 45 H 11.552510 9.163649 2.249082 10.215543 0.000000 46 H 8.370979 8.092540 4.774354 7.764061 4.281443 47 H 13.082157 11.136267 4.693236 11.498780 2.449257 48 H 10.394273 10.294831 6.323544 9.404097 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252071900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853862905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2267 1739. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2327 2219. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000601 -0.000003291 -0.000002153 2 9 0.000000422 -0.000003545 -0.000000918 3 9 0.000000109 -0.000000203 -0.000000708 4 8 -0.000000090 0.000001351 0.000000627 5 7 -0.000000527 -0.000001804 0.000003026 6 7 0.000000374 0.000000192 -0.000001343 7 7 -0.000001170 -0.000000245 0.000004034 8 7 -0.000001020 -0.000002227 0.000004892 9 7 -0.000000411 0.000005239 0.000000601 10 6 -0.000000021 -0.000000401 -0.000000047 11 6 0.000000512 -0.000000620 -0.000001960 12 6 -0.000000186 -0.000001880 0.000001374 13 6 0.000000034 -0.000000329 -0.000000248 14 6 0.000000694 0.000001005 -0.000003152 15 6 0.000000425 -0.000001100 -0.000001729 16 6 0.000000329 -0.000001906 -0.000000618 17 6 -0.000000082 0.000001340 0.000000088 18 6 0.000000396 -0.000000533 -0.000001341 19 6 0.000000192 -0.000001912 -0.000000852 20 6 -0.000000057 0.000001400 -0.000000082 21 6 -0.000000635 -0.000003095 0.000003684 22 6 0.000000564 -0.000002529 -0.000001724 23 6 0.000000224 -0.000000205 -0.000000506 24 6 0.000000112 0.000000617 -0.000000960 25 6 -0.000001240 -0.000000521 0.000005368 26 6 0.000000248 -0.000000061 -0.000001014 27 6 -0.000000010 0.000002509 -0.000000404 28 6 0.000000090 0.000001137 -0.000000692 29 6 -0.000000114 0.000003705 -0.000000048 30 6 -0.000000134 0.000002993 -0.000000051 31 6 -0.000000300 0.000004168 0.000000250 32 1 0.000000645 -0.000001870 -0.000002464 33 1 -0.000000298 -0.000001681 0.000001679 34 1 -0.000000037 -0.000003297 0.000000834 35 1 0.000000528 0.000002281 -0.000002683 36 1 0.000000709 0.000001323 -0.000003326 37 1 0.000001053 0.000000726 -0.000004569 38 1 -0.000000555 0.000001453 0.000001932 39 1 -0.000000256 0.000002585 0.000000425 40 1 0.000000438 -0.000003177 -0.000001140 41 1 -0.000000168 0.000002691 0.000000141 42 1 -0.000000558 -0.000004448 0.000003187 43 1 0.000000594 -0.000003421 -0.000001661 44 1 -0.000001520 0.000000334 0.000006366 45 1 0.000000380 -0.000001526 -0.000001278 46 1 -0.000000057 0.000003033 -0.000000468 47 1 0.000000101 0.000000581 -0.000000620 48 1 -0.000000326 0.000005163 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000043 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= -1.36D-12 DEPred=-1.99D-11 R= 6.85D-02 Trust test= 6.85D-02 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.80056259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -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 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.447719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570527 2.601825 2 9 0 -3.556453 -0.945736 1.733665 3 9 0 -6.924680 -0.955650 -1.506372 4 8 0 -0.782365 0.315524 -1.214394 5 7 0 -2.183172 1.986171 0.810078 6 7 0 1.563171 -1.044161 0.236819 7 7 0 -1.974605 2.727561 -0.298813 8 7 0 -3.796946 3.457351 0.804318 9 7 0 8.658684 0.774922 -1.744821 10 6 0 -1.502783 -0.184672 -0.115634 11 6 0 -0.864160 -1.546711 0.272605 12 6 0 -1.375807 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773679 -2.474268 -0.935784 15 6 0 0.491470 -1.365355 0.888596 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407586 -0.220054 -1.795906 18 6 0 2.655852 -0.935382 1.065371 19 6 0 -5.260859 -0.963141 0.138704 20 6 0 -4.734915 -0.405273 -2.157407 21 6 0 -3.278540 2.424610 1.443613 22 6 0 2.396175 -1.184080 2.385803 23 6 0 -5.638407 -0.773933 -1.178595 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967386 3.596912 -0.254061 26 6 0 5.120588 -0.540808 1.252536 27 6 0 4.028768 -0.250221 -0.875016 28 6 0 6.331269 -0.193807 0.685543 29 6 0 5.234889 0.097457 -1.453340 30 6 0 6.394906 0.127987 -0.674322 31 6 0 7.643792 0.485080 -1.264959 32 1 0 -1.519391 -1.987158 1.024919 33 1 0 -0.332457 1.112520 1.137364 34 1 0 -1.699277 0.378659 1.995711 35 1 0 -0.097714 -2.051155 -1.674374 36 1 0 -1.754218 -2.608794 -1.389363 37 1 0 -0.395102 -3.448637 -0.632381 38 1 0 -1.020615 1.253140 -1.304489 39 1 0 -2.679146 0.062792 -2.540891 40 1 0 -5.972220 -1.247798 0.898242 41 1 0 -5.068750 -0.268264 -3.174899 42 1 0 -3.646950 1.972270 2.349079 43 1 0 3.070681 -1.162191 3.224200 44 1 0 -3.088486 4.355628 -1.008813 45 1 0 5.089030 -0.794179 2.302658 46 1 0 3.126083 -0.275580 -1.466777 47 1 0 7.228950 -0.172728 1.286093 48 1 0 5.285581 0.346212 -2.503461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942352 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852487 7 N 5.854593 4.486237 6.287089 2.842120 1.350110 8 N 7.009119 4.506518 5.881886 4.799372 2.183729 9 N 9.329629 12.816790 15.680975 9.467091 11.204485 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310850 5.658338 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586542 21 C 5.786253 3.394201 5.781255 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788249 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621285 11.064230 5.107898 6.655866 25 C 6.973552 4.993367 6.160705 4.057594 2.083716 26 C 4.694502 8.699798 12.364148 6.454758 7.741208 27 C 4.962211 8.051369 10.994284 4.856156 6.813897 28 C 6.065377 9.971509 13.457529 7.380580 8.789967 29 C 6.276753 9.409195 12.205203 6.025944 7.982351 30 C 6.749415 10.294699 13.389472 7.200005 8.901669 31 C 8.172471 11.682657 14.641529 8.428014 10.155209 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240592 3.871195 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429572 3.086543 5.112264 37 H 3.909498 4.675128 7.043737 3.828528 5.900426 38 H 5.132746 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647372 2.983569 5.846429 4.863024 2.123997 43 H 2.443171 6.796135 11.060209 6.060588 6.583550 44 H 7.927258 5.987040 6.570665 4.656490 3.121264 45 H 4.424297 8.665512 12.604127 6.933569 7.927362 46 H 4.889409 7.439638 10.073822 3.960942 6.203851 47 H 6.763424 10.822328 14.447702 8.406664 9.668272 48 H 7.096959 9.889587 12.319883 6.203435 8.333743 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907364 12.993701 0.000000 10 C 3.203595 2.955887 4.401571 10.335883 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571667 2.419928 3.593915 10.417838 1.543447 13 C 4.634497 3.282764 4.147014 11.753337 1.526402 14 C 2.980113 5.376521 6.881293 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243045 12.870076 2.558148 17 C 5.433190 3.603215 4.520628 12.107331 2.540244 18 C 1.375602 6.059643 7.810432 6.845167 4.387776 19 C 6.825216 4.961065 4.703917 14.153523 3.846275 20 C 6.768041 4.570375 4.956961 13.451824 3.829383 21 C 6.077079 2.197288 1.320604 12.465348 3.520357 22 C 2.309027 6.450723 7.899287 7.753629 4.738975 23 C 7.344327 5.143726 5.022617 14.391885 4.310510 24 C 2.447714 6.828962 8.740598 5.378871 5.501701 25 C 6.504343 1.320374 1.351967 12.056181 4.057660 26 C 3.733666 7.964339 9.783077 4.820105 6.772575 27 C 2.818810 6.726046 8.820888 4.821161 5.583818 28 C 4.864074 8.859509 10.766885 3.501709 7.874919 29 C 4.200172 7.760618 9.897472 3.502326 6.874975 30 C 5.054678 8.771973 10.823349 2.586346 7.923596 31 C 6.447315 9.923493 12.000283 1.159432 9.242800 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009263 2.714334 4.196646 9.447834 2.149971 34 H 3.970099 3.295146 3.911263 11.019799 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451106 6.766320 10.954652 2.749904 37 H 3.220535 6.383692 7.831304 10.052215 3.485320 38 H 3.785390 2.023709 4.124758 9.701104 1.926957 39 H 5.190209 3.553066 4.895194 11.388031 2.706831 40 H 7.567105 5.763449 5.184502 15.004684 4.704684 41 H 7.498281 5.178858 5.597486 13.841091 4.699171 42 H 6.380115 3.221573 2.148081 13.023913 3.914673 43 H 3.348277 7.279883 8.623242 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302811 4.891477 45 H 4.094125 8.310551 9.963991 5.620195 7.047811 46 H 2.436318 6.033242 8.186634 5.638310 4.822888 47 H 5.827643 9.779010 11.618088 3.482617 8.843537 48 H 4.826864 7.952459 10.154452 3.483841 7.215639 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535101 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638941 8.275039 6.577948 4.716044 27 C 5.190248 5.836541 7.009390 5.292786 4.106864 28 C 7.333149 7.781361 9.375352 7.636065 5.959615 29 C 6.548327 7.106706 8.274703 6.556259 5.488580 30 C 7.509682 7.990244 9.379751 7.630774 6.286759 31 C 8.881302 9.318956 10.677021 8.928601 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859406 3.756040 6.230386 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334658 6.777501 8.535796 6.905184 4.843901 46 H 4.534673 5.273683 6.173915 4.508251 3.698185 47 H 8.271241 8.664140 10.352615 8.618347 6.853759 48 H 7.007783 7.566682 8.529089 6.864937 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183944 6.830053 4.136331 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524543 4.140084 7.341893 5.119411 4.771203 26 C 9.088655 9.062320 2.503127 10.449566 10.429622 27 C 8.083589 7.493218 2.473752 9.371929 8.858369 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398904 8.655088 3.749946 10.668655 10.007270 30 C 10.423439 9.872585 4.258851 11.734923 11.240855 31 C 11.765846 11.086572 5.685745 13.061303 12.442732 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623406 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317399 4.164096 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695155 7.058871 4.013365 5.210067 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653838 8.080497 5.858781 5.166835 45 H 9.207574 9.450944 2.733346 10.575039 10.795987 46 H 7.326641 6.542189 2.658613 8.566860 7.892342 47 H 11.205721 11.074153 4.641507 12.567282 12.451740 48 H 9.739360 8.740278 4.614599 10.950929 10.054592 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886250 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112647 0.000000 26 C 8.909297 3.020020 11.032711 1.398886 9.209011 27 C 8.119576 3.764359 9.686109 1.398585 8.008258 28 C 9.988954 4.399601 12.127848 2.417355 10.085504 29 C 9.289050 4.943648 10.911616 2.417915 8.997876 30 C 10.165416 5.203435 12.077598 2.792526 9.993126 31 C 11.419084 6.606939 13.342015 4.219440 11.104166 32 H 4.767978 4.222393 4.826352 5.677432 5.908834 33 H 3.239564 3.778678 6.088963 4.650578 3.879577 34 H 2.642877 4.400802 5.188586 5.927308 4.126346 35 H 6.314426 4.843175 5.707571 4.821367 6.492532 36 H 5.973648 5.788562 4.300937 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330651 7.509963 38 H 3.744681 5.588627 5.044688 5.591312 3.222823 39 H 4.670517 7.182332 3.363508 7.316372 4.219322 40 H 4.586930 8.499820 2.156208 9.956152 5.816189 41 H 5.638002 9.353354 2.136689 9.739548 5.280778 42 H 1.077129 6.817863 4.894079 8.228462 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438342 44 H 3.127194 8.502547 5.730909 8.723076 1.077017 45 H 9.006376 2.722206 11.278184 2.156294 9.524933 46 H 7.535289 4.024986 8.783375 2.139035 7.321013 47 H 10.824894 5.058449 13.115068 3.397051 10.979414 48 H 9.656257 5.881783 11.060900 3.397835 9.150864 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699339 4.992697 6.805577 6.223941 7.036257 34 H 6.921582 6.437940 8.156833 7.749690 8.526882 35 H 6.170788 4.572766 7.095828 5.753438 6.921191 36 H 7.649781 6.266606 8.689793 7.495032 8.626093 37 H 6.513925 5.464372 7.587813 6.704145 7.674517 38 H 6.889920 5.285907 7.752682 6.363104 7.526820 39 H 8.694266 6.918759 9.574095 7.988487 9.264272 40 H 11.120960 10.205850 12.350384 11.529916 12.542390 41 H 11.113014 9.383743 12.036153 10.452871 11.739903 42 H 9.186278 8.616897 10.345245 9.841768 10.648061 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822306 8.478624 10.597169 9.359925 10.388434 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353764 3.321064 0.000000 34 H 9.896274 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972074 2.479232 4.892860 4.822441 1.768374 38 H 8.698472 4.021747 2.540862 3.480894 3.450641 39 H 10.410061 4.273445 4.487586 4.651953 3.447233 40 H 13.895254 4.515571 6.118432 4.701898 6.463247 41 H 12.877272 5.761164 6.552453 6.205406 5.490125 42 H 11.947965 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901272 44 H 11.411772 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863953 6.895715 6.655756 46 H 4.585742 5.542425 4.546412 5.975027 3.686275 47 H 2.666959 8.938336 7.671301 8.973340 8.122368 48 H 2.667270 8.012599 6.738337 8.308541 5.951019 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338029 4.228551 43 H 6.830613 5.666807 6.563654 8.233915 9.337637 44 H 7.101286 8.264538 3.740181 4.576381 6.584161 45 H 7.984603 6.762862 7.384497 9.194505 11.159275 46 H 5.409918 4.812821 4.422490 5.913450 9.450801 47 H 9.684513 8.516942 8.763534 10.624106 13.250551 48 H 7.715701 7.083219 6.482913 7.969856 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464399 0.000000 44 H 5.476655 4.155445 9.289783 0.000000 45 H 11.552520 9.163665 2.249090 10.215583 0.000000 46 H 8.370963 8.092438 4.774349 7.763935 4.281442 47 H 13.082164 11.136254 4.693240 11.498786 2.449257 48 H 10.394258 10.294723 6.323541 9.403956 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259021389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860812500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2437 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2198. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2327 2219. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000718 -0.000003358 -0.000001996 2 9 0.000000382 -0.000003528 -0.000000913 3 9 0.000000223 -0.000000188 -0.000000669 4 8 -0.000000333 0.000001449 0.000000611 5 7 -0.000000775 -0.000001828 0.000003047 6 7 0.000000274 0.000000167 -0.000001468 7 7 -0.000000694 -0.000000232 0.000003994 8 7 -0.000001170 -0.000002469 0.000005411 9 7 -0.000000417 0.000005169 0.000000586 10 6 0.000000045 -0.000000280 0.000000041 11 6 0.000000472 -0.000000710 -0.000001905 12 6 -0.000000254 -0.000001915 0.000001329 13 6 0.000000086 -0.000000288 -0.000000140 14 6 0.000000718 0.000001054 -0.000003234 15 6 0.000000531 -0.000001014 -0.000001792 16 6 0.000000181 -0.000001882 -0.000000669 17 6 -0.000000076 0.000001355 0.000000079 18 6 0.000000283 -0.000000662 -0.000001343 19 6 0.000000384 -0.000001902 -0.000000781 20 6 -0.000000056 0.000001419 -0.000000097 21 6 -0.000000778 -0.000003017 0.000003670 22 6 0.000000474 -0.000002460 -0.000001558 23 6 0.000000064 -0.000000249 -0.000000518 24 6 0.000000261 0.000000629 -0.000000911 25 6 -0.000001220 -0.000000716 0.000005173 26 6 0.000000227 -0.000000041 -0.000000908 27 6 -0.000000014 0.000002501 -0.000000566 28 6 0.000000069 0.000001108 -0.000000479 29 6 -0.000000202 0.000003678 -0.000000139 30 6 -0.000000120 0.000003009 -0.000000216 31 6 -0.000000246 0.000004272 0.000000266 32 1 0.000000721 -0.000001933 -0.000002488 33 1 -0.000000328 -0.000001665 0.000001686 34 1 0.000000004 -0.000003274 0.000000720 35 1 0.000000505 0.000002238 -0.000002649 36 1 0.000000729 0.000001332 -0.000003304 37 1 0.000001041 0.000000740 -0.000004554 38 1 -0.000000515 0.000001454 0.000001913 39 1 -0.000000206 0.000002627 0.000000395 40 1 0.000000442 -0.000003182 -0.000001166 41 1 -0.000000170 0.000002701 0.000000109 42 1 -0.000000459 -0.000004365 0.000002992 43 1 0.000000556 -0.000003424 -0.000001679 44 1 -0.000001525 0.000000420 0.000006272 45 1 0.000000395 -0.000001477 -0.000001334 46 1 -0.000000038 0.000003012 -0.000000454 47 1 0.000000128 0.000000598 -0.000000595 48 1 -0.000000317 0.000005129 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000043 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= -9.55D-12 DEPred=-1.45D-11 R= 6.60D-01 Trust test= 6.60D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.20226575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.844707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570492 2.601824 2 9 0 -3.556459 -0.945765 1.733655 3 9 0 -6.924671 -0.955661 -1.506398 4 8 0 -0.782367 0.315558 -1.214376 5 7 0 -2.183200 1.986168 0.810107 6 7 0 1.563179 -1.044154 0.236813 7 7 0 -1.974630 2.727575 -0.298772 8 7 0 -3.796994 3.457326 0.804347 9 7 0 8.658712 0.774846 -1.744838 10 6 0 -1.502786 -0.184657 -0.115625 11 6 0 -0.864154 -1.546696 0.272601 12 6 0 -1.375825 0.813213 1.055001 13 6 0 -2.968340 -0.395536 -0.486548 14 6 0 -0.773668 -2.474239 -0.935798 15 6 0 0.491476 -1.365337 0.888591 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407582 -0.220030 -1.795905 18 6 0 2.655858 -0.935367 1.065365 19 6 0 -5.260856 -0.963162 0.138686 20 6 0 -4.734907 -0.405254 -2.157415 21 6 0 -3.278581 2.424585 1.443635 22 6 0 2.396179 -1.184049 2.385800 23 6 0 -5.638400 -0.773937 -1.178612 24 6 0 3.952389 -0.572936 0.483674 25 6 0 -2.967424 3.596911 -0.254022 26 6 0 5.120587 -0.540747 1.252544 27 6 0 4.028795 -0.250300 -0.875042 28 6 0 6.331272 -0.193764 0.685549 29 6 0 5.234921 0.097359 -1.453368 30 6 0 6.394925 0.127950 -0.674334 31 6 0 7.643816 0.485023 -1.264974 32 1 0 -1.519381 -1.987155 1.024911 33 1 0 -0.332478 1.112533 1.137394 34 1 0 -1.699296 0.378648 1.995725 35 1 0 -0.097706 -2.051115 -1.674385 36 1 0 -1.754206 -2.608768 -1.389377 37 1 0 -0.395084 -3.448610 -0.632405 38 1 0 -1.020622 1.253174 -1.304460 39 1 0 -2.679140 0.062835 -2.540882 40 1 0 -5.972219 -1.247836 0.898216 41 1 0 -5.068739 -0.268232 -3.174906 42 1 0 -3.646995 1.972229 2.349092 43 1 0 3.070683 -1.162157 3.224198 44 1 0 -3.088526 4.355635 -1.008766 45 1 0 5.089017 -0.794051 2.302682 46 1 0 3.126119 -0.275705 -1.466814 47 1 0 7.228943 -0.172637 1.286112 48 1 0 5.285625 0.346052 -2.503503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522096 4.239977 6.279264 0.000000 5 N 4.942332 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075119 4.852512 7 N 5.854570 4.486241 6.287088 2.842120 1.350110 8 N 7.009101 4.506515 5.881867 4.799367 2.183729 9 N 9.329629 12.816817 15.680986 9.467118 11.204557 10 C 3.788355 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544992 2.882662 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248168 9.919723 4.310850 5.658358 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786237 3.394199 5.781239 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031227 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107907 6.655902 25 C 6.973530 4.993368 6.160695 4.057590 2.083716 26 C 4.694501 8.699806 12.364147 6.454752 7.741211 27 C 4.962213 8.051400 10.994297 4.856195 6.813986 28 C 6.065377 9.971522 13.457531 7.380582 8.789986 29 C 6.276755 9.409228 12.205217 6.025984 7.982445 30 C 6.749416 10.294723 13.389480 7.200026 8.901729 31 C 8.172471 11.682683 14.641539 8.428039 10.155277 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916334 2.506294 5.178962 36 H 4.821523 3.970771 5.429563 3.086548 5.112260 37 H 3.909516 4.675122 7.043732 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411930 42 H 5.647360 2.983563 5.846409 4.863019 2.123997 43 H 2.443170 6.796143 11.060211 6.060576 6.583546 44 H 7.927235 5.987042 6.570655 4.656486 3.121263 45 H 4.424295 8.665509 12.604122 6.933548 7.927328 46 H 4.889413 7.439680 10.073842 3.961008 6.203975 47 H 6.763422 10.822334 14.447700 8.406656 9.668271 48 H 7.096962 9.889628 12.319903 6.203492 8.333867 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588299 10.907439 12.993793 0.000000 10 C 3.203606 2.955887 4.401565 10.335910 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571692 2.419927 3.593915 10.417893 1.543447 13 C 4.634504 3.282763 4.147002 11.753358 1.526402 14 C 2.980104 5.376521 6.881285 10.009041 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525775 16 C 5.503393 4.073999 4.243036 12.870098 2.558148 17 C 5.433193 3.603211 4.520608 12.107346 2.540244 18 C 1.375602 6.059657 7.810454 6.845168 4.387782 19 C 6.825222 4.961067 4.703904 14.153541 3.846275 20 C 6.768043 4.570372 4.956939 13.451836 3.829383 21 C 6.077105 2.197288 1.320604 12.465431 3.520353 22 C 2.309027 6.450713 7.899288 7.753629 4.738971 23 C 7.344330 5.143725 5.022598 14.391899 4.310510 24 C 2.447715 6.828994 8.740640 5.378871 5.501714 25 C 6.504365 1.320374 1.351967 12.056269 4.057656 26 C 3.733668 7.964334 9.783083 4.820105 6.772574 27 C 2.818810 6.726139 8.820988 4.821161 5.583853 28 C 4.864076 8.859521 10.766910 3.501709 7.874924 29 C 4.200173 7.760718 9.897583 3.502326 6.875012 30 C 5.054680 8.772033 10.823422 2.586346 7.923618 31 C 6.447316 9.923563 12.000367 1.159432 9.242825 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009295 2.714332 4.196647 9.447899 2.149972 34 H 3.970123 3.295145 3.911263 11.019851 2.194021 35 H 2.724920 5.315170 7.083203 9.201407 2.808496 36 H 4.012176 5.451106 6.766307 10.954637 2.749904 37 H 3.220519 6.383692 7.831296 10.052179 3.485320 38 H 3.785401 2.023709 4.124755 9.701146 1.926958 39 H 5.190211 3.553059 4.895174 11.388044 2.706831 40 H 7.567111 5.763452 5.184493 15.004703 4.704684 41 H 7.498281 5.178852 5.597462 13.841099 4.699171 42 H 6.380141 3.221573 2.148080 13.023993 3.914667 43 H 3.348277 7.279871 8.623241 7.724595 5.746873 44 H 7.235160 2.096529 2.143890 12.302904 4.891474 45 H 4.094129 8.310507 9.963955 5.620194 7.047797 46 H 2.436317 6.033378 8.186770 5.638310 4.822942 47 H 5.827645 9.779000 11.618090 3.482617 8.843535 48 H 4.826863 7.952597 10.154599 3.483841 7.215687 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394555 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535132 6.990658 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638945 8.275039 6.577954 4.716045 27 C 5.190248 5.836612 7.009417 5.292755 4.106865 28 C 7.333151 7.781377 9.375356 7.636066 5.959616 29 C 6.548328 7.106780 8.274731 6.556229 5.488581 30 C 7.509684 7.990291 9.379768 7.630759 6.286761 31 C 8.881304 9.319008 10.677040 8.928585 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647354 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230377 5.513560 43 H 4.933836 5.327189 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777476 8.535785 6.905205 4.843904 46 H 4.534673 5.273784 6.173955 4.508201 3.698186 47 H 8.271243 8.664141 10.352613 8.618355 6.853760 48 H 7.007783 7.566776 8.529127 6.864895 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183928 6.830076 4.136319 4.805876 22 C 6.629362 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140070 7.341909 5.119406 4.771188 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083615 7.493238 2.473753 9.371950 8.858384 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398931 8.655109 3.749947 10.668677 10.007286 30 C 10.423457 9.872596 4.258852 11.734938 11.240863 31 C 11.765867 11.086586 5.685746 13.061319 12.442742 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623429 5.440114 5.704456 34 H 2.948088 4.201561 4.643229 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579336 4.944270 36 H 3.389057 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695138 7.058897 4.013348 5.210047 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653825 8.080512 5.858776 5.166820 45 H 9.207567 9.450931 2.733346 10.575034 10.795976 46 H 7.326677 6.542221 2.658615 8.566889 7.892366 47 H 11.205722 11.074147 4.641507 12.567283 12.451735 48 H 9.739396 8.740308 4.614599 10.950958 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886291 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112684 0.000000 26 C 8.909306 3.020018 11.032710 1.398887 9.209010 27 C 8.119669 3.764361 9.686125 1.398585 8.008357 28 C 9.988980 4.399600 12.127850 2.417356 10.085522 29 C 9.289151 4.943650 10.911634 2.417915 8.997986 30 C 10.165483 5.203435 12.077608 2.792527 9.993195 31 C 11.419160 6.606939 13.342028 4.219440 11.104246 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650618 3.879576 34 H 2.642878 4.400806 5.188584 5.927340 4.126345 35 H 6.314421 4.843178 5.707562 4.821359 6.492527 36 H 5.973635 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693500 5.911394 5.330633 7.509958 38 H 3.744678 5.588614 5.044689 5.591327 3.222819 39 H 4.670501 7.182325 3.363508 7.316374 4.219305 40 H 4.586921 8.499827 2.156208 9.956163 5.816186 41 H 5.637983 9.353351 2.136689 9.739549 5.280760 42 H 1.077129 6.817873 4.894060 8.228505 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438334 44 H 3.127194 8.502539 5.730900 8.723111 1.077017 45 H 9.006346 2.722202 11.278177 2.156294 9.524890 46 H 7.535414 4.024990 8.783399 2.139035 7.321154 47 H 10.824899 5.058447 13.115066 3.397051 10.979408 48 H 9.656388 5.881785 11.060924 3.397835 9.151015 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699343 4.992787 6.805596 6.224030 7.036314 34 H 6.921590 6.438005 8.156852 7.749757 8.526927 35 H 6.170795 4.572735 7.095830 5.753408 6.921177 36 H 7.649787 6.266580 8.689794 7.495006 8.626080 37 H 6.513933 5.464317 7.587811 6.704090 7.674488 38 H 6.889911 5.285967 7.752684 6.363167 7.526854 39 H 8.694259 6.918777 9.574091 7.988507 9.264281 40 H 11.120965 10.205871 12.350392 11.529938 12.542406 41 H 11.113008 9.383754 12.036150 10.452883 11.739907 42 H 9.186291 8.616985 10.345274 9.841863 10.648128 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822301 8.478725 10.597184 9.360040 10.388504 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353826 3.321063 0.000000 34 H 9.896323 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972041 2.479231 4.892865 4.822441 1.768374 38 H 8.698512 4.021748 2.540861 3.480893 3.450643 39 H 10.410073 4.273451 4.487583 4.651950 3.447231 40 H 13.895272 4.515574 6.118433 4.701898 6.463237 41 H 12.877278 5.761172 6.552451 6.205403 5.490119 42 H 11.948040 4.685821 3.632260 2.541240 6.706200 43 H 6.616601 5.156179 4.594613 5.161001 5.901276 44 H 11.411855 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863921 6.895697 6.655777 46 H 4.585742 5.542421 4.546537 5.975114 3.686220 47 H 2.666959 8.938338 7.671302 8.973345 8.122378 48 H 2.667270 8.012594 6.738450 8.308624 5.950975 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987670 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208408 6.989259 4.556678 5.338013 4.228538 43 H 6.830616 5.666815 6.563638 8.233907 9.337645 44 H 7.101280 8.264533 3.740177 4.576364 6.584159 45 H 7.984622 6.762897 7.384463 9.194489 11.159273 46 H 5.409876 4.812737 4.422589 5.913482 9.450829 47 H 9.684521 8.516953 8.763522 10.624098 13.250555 48 H 7.715664 7.083143 6.483003 7.969887 11.868076 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392200 7.464408 0.000000 44 H 5.476637 4.155445 9.289772 0.000000 45 H 11.552509 9.163643 2.249080 10.215535 0.000000 46 H 8.370982 8.092553 4.774355 7.764079 4.281443 47 H 13.082156 11.136265 4.693235 11.498777 2.449256 48 H 10.394277 10.294845 6.323545 9.404116 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250947390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852738400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2507 2058. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000599 -0.000003285 -0.000002160 2 9 0.000000419 -0.000003550 -0.000000899 3 9 0.000000111 -0.000000204 -0.000000704 4 8 -0.000000092 0.000001365 0.000000634 5 7 -0.000000467 -0.000001808 0.000002971 6 7 0.000000381 0.000000195 -0.000001332 7 7 -0.000001214 -0.000000246 0.000004034 8 7 -0.000001046 -0.000002200 0.000004851 9 7 -0.000000401 0.000005242 0.000000595 10 6 -0.000000023 -0.000000400 -0.000000050 11 6 0.000000515 -0.000000607 -0.000001952 12 6 -0.000000186 -0.000001883 0.000001374 13 6 0.000000038 -0.000000320 -0.000000272 14 6 0.000000694 0.000001003 -0.000003157 15 6 0.000000408 -0.000001116 -0.000001730 16 6 0.000000336 -0.000001902 -0.000000613 17 6 -0.000000093 0.000001337 0.000000083 18 6 0.000000420 -0.000000526 -0.000001325 19 6 0.000000176 -0.000001917 -0.000000847 20 6 -0.000000046 0.000001400 -0.000000073 21 6 -0.000000640 -0.000003099 0.000003713 22 6 0.000000576 -0.000002530 -0.000001747 23 6 0.000000225 -0.000000198 -0.000000535 24 6 0.000000114 0.000000613 -0.000000943 25 6 -0.000001201 -0.000000525 0.000005381 26 6 0.000000233 -0.000000063 -0.000001025 27 6 -0.000000018 0.000002507 -0.000000394 28 6 0.000000081 0.000001130 -0.000000673 29 6 -0.000000124 0.000003706 -0.000000057 30 6 -0.000000121 0.000002995 -0.000000053 31 6 -0.000000305 0.000004168 0.000000255 32 1 0.000000647 -0.000001871 -0.000002464 33 1 -0.000000302 -0.000001679 0.000001679 34 1 -0.000000033 -0.000003306 0.000000836 35 1 0.000000528 0.000002280 -0.000002682 36 1 0.000000709 0.000001323 -0.000003325 37 1 0.000001053 0.000000727 -0.000004567 38 1 -0.000000551 0.000001448 0.000001937 39 1 -0.000000263 0.000002581 0.000000431 40 1 0.000000432 -0.000003178 -0.000001135 41 1 -0.000000167 0.000002690 0.000000148 42 1 -0.000000570 -0.000004457 0.000003211 43 1 0.000000591 -0.000003419 -0.000001666 44 1 -0.000001522 0.000000325 0.000006376 45 1 0.000000381 -0.000001525 -0.000001284 46 1 -0.000000056 0.000003035 -0.000000469 47 1 0.000000102 0.000000580 -0.000000621 48 1 -0.000000325 0.000005166 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001891 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 0.000000045 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 3.59D-11 DEPred=-1.84D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.32259221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 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-0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.748330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570528 2.601825 2 9 0 -3.556453 -0.945737 1.733665 3 9 0 -6.924681 -0.955650 -1.506371 4 8 0 -0.782365 0.315524 -1.214394 5 7 0 -2.183172 1.986171 0.810079 6 7 0 1.563171 -1.044161 0.236819 7 7 0 -1.974605 2.727561 -0.298812 8 7 0 -3.796946 3.457351 0.804320 9 7 0 8.658685 0.774921 -1.744820 10 6 0 -1.502783 -0.184672 -0.115634 11 6 0 -0.864160 -1.546711 0.272605 12 6 0 -1.375807 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773679 -2.474267 -0.935785 15 6 0 0.491470 -1.365355 0.888595 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407587 -0.220054 -1.795906 18 6 0 2.655852 -0.935382 1.065370 19 6 0 -5.260859 -0.963141 0.138704 20 6 0 -4.734915 -0.405273 -2.157407 21 6 0 -3.278540 2.424610 1.443614 22 6 0 2.396175 -1.184080 2.385803 23 6 0 -5.638407 -0.773933 -1.178594 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967385 3.596913 -0.254060 26 6 0 5.120588 -0.540805 1.252536 27 6 0 4.028769 -0.250224 -0.875017 28 6 0 6.331268 -0.193804 0.685544 29 6 0 5.234890 0.097454 -1.453341 30 6 0 6.394906 0.127987 -0.674322 31 6 0 7.643792 0.485080 -1.264958 32 1 0 -1.519391 -1.987159 1.024918 33 1 0 -0.332457 1.112520 1.137364 34 1 0 -1.699277 0.378658 1.995711 35 1 0 -0.097714 -2.051154 -1.674375 36 1 0 -1.754218 -2.608794 -1.389364 37 1 0 -0.395102 -3.448637 -0.632382 38 1 0 -1.020615 1.253140 -1.304489 39 1 0 -2.679146 0.062793 -2.540891 40 1 0 -5.972220 -1.247799 0.898242 41 1 0 -5.068751 -0.268263 -3.174898 42 1 0 -3.646950 1.972270 2.349080 43 1 0 3.070680 -1.162191 3.224200 44 1 0 -3.088486 4.355629 -1.008812 45 1 0 5.089029 -0.794174 2.302660 46 1 0 3.126084 -0.275586 -1.466778 47 1 0 7.228949 -0.172722 1.286095 48 1 0 5.285583 0.346207 -2.503462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279266 0.000000 5 N 4.942351 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852487 7 N 5.854593 4.486237 6.287089 2.842120 1.350110 8 N 7.009119 4.506518 5.881887 4.799373 2.183729 9 N 9.329629 12.816790 15.680976 9.467091 11.204485 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919721 4.310850 5.658338 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786252 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621285 11.064230 5.107898 6.655865 25 C 6.973551 4.993368 6.160706 4.057594 2.083716 26 C 4.694502 8.699798 12.364148 6.454758 7.741206 27 C 4.962211 8.051369 10.994285 4.856157 6.813899 28 C 6.065377 9.971509 13.457529 7.380580 8.789965 29 C 6.276753 9.409196 12.205204 6.025945 7.982353 30 C 6.749415 10.294699 13.389472 7.200005 8.901669 31 C 8.172471 11.682657 14.641530 8.428015 10.155209 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240591 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909499 4.675128 7.043738 3.828527 5.900426 38 H 5.132745 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647371 2.983570 5.846430 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060587 6.583550 44 H 7.927257 5.987040 6.570665 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933568 7.927359 46 H 4.889409 7.439639 10.073824 3.960944 6.203855 47 H 6.763424 10.822327 14.447701 8.406663 9.668269 48 H 7.096959 9.889588 12.319884 6.203437 8.333747 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907364 12.993701 0.000000 10 C 3.203595 2.955887 4.401571 10.335884 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571667 2.419928 3.593915 10.417839 1.543447 13 C 4.634497 3.282764 4.147014 11.753338 1.526402 14 C 2.980113 5.376521 6.881293 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243045 12.870076 2.558148 17 C 5.433190 3.603215 4.520628 12.107332 2.540244 18 C 1.375602 6.059643 7.810432 6.845167 4.387776 19 C 6.825216 4.961065 4.703917 14.153523 3.846275 20 C 6.768042 4.570375 4.956962 13.451825 3.829383 21 C 6.077079 2.197288 1.320604 12.465348 3.520358 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022618 14.391886 4.310510 24 C 2.447714 6.828962 8.740598 5.378871 5.501701 25 C 6.504343 1.320374 1.351967 12.056181 4.057660 26 C 3.733666 7.964337 9.783075 4.820105 6.772574 27 C 2.818810 6.726048 8.820890 4.821161 5.583819 28 C 4.864074 8.859507 10.766883 3.501709 7.874918 29 C 4.200172 7.760620 9.897474 3.502326 6.874976 30 C 5.054678 8.771973 10.823349 2.586346 7.923597 31 C 6.447315 9.923494 12.000283 1.159432 9.242800 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009263 2.714334 4.196646 9.447835 2.149971 34 H 3.970099 3.295146 3.911263 11.019799 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451106 6.766321 10.954653 2.749904 37 H 3.220535 6.383692 7.831304 10.052214 3.485320 38 H 3.785390 2.023709 4.124759 9.701104 1.926957 39 H 5.190210 3.553066 4.895195 11.388031 2.706832 40 H 7.567105 5.763449 5.184503 15.004684 4.704684 41 H 7.498281 5.178857 5.597487 13.841092 4.699171 42 H 6.380115 3.221573 2.148081 13.023913 3.914673 43 H 3.348277 7.279883 8.623241 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302812 4.891477 45 H 4.094126 8.310548 9.963987 5.620195 7.047810 46 H 2.436318 6.033246 8.186638 5.638310 4.822890 47 H 5.827643 9.779007 11.618085 3.482617 8.843536 48 H 4.826864 7.952463 10.154455 3.483841 7.215640 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431475 5.994570 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535101 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638940 8.275039 6.577949 4.716044 27 C 5.190248 5.836542 7.009391 5.292785 4.106864 28 C 7.333149 7.781360 9.375352 7.636066 5.959615 29 C 6.548327 7.106708 8.274704 6.556258 5.488580 30 C 7.509682 7.990244 9.379751 7.630774 6.286759 31 C 8.881302 9.318957 10.677021 8.928601 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859406 3.756041 6.230386 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334659 6.777499 8.535795 6.905186 4.843901 46 H 4.534673 5.273685 6.173917 4.508249 3.698185 47 H 8.271241 8.664139 10.352614 8.618348 6.853759 48 H 7.007783 7.566684 8.529090 6.864936 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183944 6.830052 4.136332 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081439 25 C 4.524544 4.140084 7.341892 5.119412 4.771203 26 C 9.088655 9.062319 2.503127 10.449565 10.429622 27 C 8.083590 7.493219 2.473752 9.371930 8.858370 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398905 8.655089 3.749946 10.668656 10.007270 30 C 10.423439 9.872586 4.258851 11.734924 11.240855 31 C 11.765846 11.086573 5.685745 13.061303 12.442732 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623406 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695155 7.058870 4.013365 5.210067 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653839 8.080497 5.858781 5.166835 45 H 9.207573 9.450943 2.733346 10.575038 10.795986 46 H 7.326643 6.542191 2.658613 8.566861 7.892344 47 H 11.205720 11.074153 4.641507 12.567281 12.451740 48 H 9.739361 8.740279 4.614599 10.950930 10.054594 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886250 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112647 0.000000 26 C 8.909295 3.020020 11.032711 1.398886 9.209009 27 C 8.119578 3.764359 9.686110 1.398585 8.008260 28 C 9.988952 4.399601 12.127848 2.417355 10.085502 29 C 9.289052 4.943648 10.911617 2.417915 8.997878 30 C 10.165416 5.203435 12.077598 2.792526 9.993126 31 C 11.419084 6.606939 13.342016 4.219440 11.104166 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650578 3.879577 34 H 2.642877 4.400801 5.188586 5.927308 4.126346 35 H 6.314426 4.843175 5.707571 4.821368 6.492532 36 H 5.973648 5.788562 4.300937 6.341787 6.424288 37 H 6.864329 4.693494 5.911399 5.330651 7.509963 38 H 3.744681 5.588627 5.044688 5.591312 3.222823 39 H 4.670517 7.182332 3.363508 7.316372 4.219322 40 H 4.586931 8.499820 2.156208 9.956152 5.816190 41 H 5.638003 9.353354 2.136689 9.739548 5.280778 42 H 1.077129 6.817863 4.894080 8.228462 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723076 1.077017 45 H 9.006372 2.722206 11.278183 2.156294 9.524929 46 H 7.535293 4.024986 8.783376 2.139035 7.321018 47 H 10.824891 5.058449 13.115067 3.397051 10.979411 48 H 9.656260 5.881783 11.060901 3.397835 9.150868 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992699 6.805575 6.223942 7.036257 34 H 6.921580 6.437941 8.156832 7.749691 8.526882 35 H 6.170789 4.572766 7.095829 5.753438 6.921191 36 H 7.649782 6.266605 8.689793 7.495032 8.626093 37 H 6.513926 5.464371 7.587814 6.704144 7.674517 38 H 6.889919 5.285909 7.752681 6.363106 7.526821 39 H 8.694266 6.918760 9.574095 7.988488 9.264273 40 H 11.120960 10.205851 12.350384 11.529916 12.542390 41 H 11.113014 9.383744 12.036154 10.452872 11.739903 42 H 9.186276 8.616899 10.345244 9.841769 10.648061 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822303 8.478626 10.597167 9.359928 10.388434 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353764 3.321064 0.000000 34 H 9.896274 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239082 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972074 2.479232 4.892860 4.822441 1.768374 38 H 8.698473 4.021747 2.540862 3.480894 3.450641 39 H 10.410062 4.273445 4.487586 4.651953 3.447233 40 H 13.895255 4.515571 6.118432 4.701898 6.463247 41 H 12.877272 5.761164 6.552453 6.205406 5.490125 42 H 11.947965 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901273 44 H 11.411772 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863949 6.895713 6.655758 46 H 4.585742 5.542425 4.546416 5.975029 3.686274 47 H 2.666959 8.938336 7.671299 8.973338 8.122369 48 H 2.667270 8.012599 6.738339 8.308543 5.951018 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208425 6.989268 4.556682 5.338030 4.228552 43 H 6.830613 5.666808 6.563653 8.233915 9.337637 44 H 7.101287 8.264538 3.740181 4.576381 6.584161 45 H 7.984605 6.762865 7.384495 9.194505 11.159274 46 H 5.409917 4.812819 4.422494 5.913452 9.450802 47 H 9.684514 8.516943 8.763533 10.624106 13.250550 48 H 7.715701 7.083217 6.482915 7.969858 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476655 4.155445 9.289782 0.000000 45 H 11.552520 9.163661 2.249090 10.215579 0.000000 46 H 8.370964 8.092442 4.774350 7.763939 4.281442 47 H 13.082164 11.136252 4.693239 11.498783 2.449257 48 H 10.394259 10.294726 6.323541 9.403960 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258876677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860667794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2327 2219. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000726 -0.000003369 -0.000001979 2 9 0.000000380 -0.000003524 -0.000000923 3 9 0.000000232 -0.000000186 -0.000000667 4 8 -0.000000342 0.000001443 0.000000607 5 7 -0.000000804 -0.000001835 0.000003071 6 7 0.000000271 0.000000165 -0.000001481 7 7 -0.000000650 -0.000000222 0.000003990 8 7 -0.000001145 -0.000002492 0.000005448 9 7 -0.000000417 0.000005169 0.000000585 10 6 0.000000058 -0.000000273 0.000000035 11 6 0.000000469 -0.000000718 -0.000001899 12 6 -0.000000259 -0.000001916 0.000001323 13 6 0.000000089 -0.000000289 -0.000000117 14 6 0.000000720 0.000001053 -0.000003237 15 6 0.000000544 -0.000001000 -0.000001795 16 6 0.000000159 -0.000001888 -0.000000663 17 6 -0.000000075 0.000001358 0.000000070 18 6 0.000000264 -0.000000673 -0.000001348 19 6 0.000000405 -0.000001897 -0.000000783 20 6 -0.000000065 0.000001418 -0.000000100 21 6 -0.000000800 -0.000003001 0.000003658 22 6 0.000000462 -0.000002453 -0.000001548 23 6 0.000000054 -0.000000255 -0.000000506 24 6 0.000000262 0.000000630 -0.000000918 25 6 -0.000001257 -0.000000724 0.000005160 26 6 0.000000240 -0.000000039 -0.000000899 27 6 -0.000000004 0.000002507 -0.000000586 28 6 0.000000078 0.000001113 -0.000000491 29 6 -0.000000195 0.000003677 -0.000000130 30 6 -0.000000122 0.000003010 -0.000000224 31 6 -0.000000263 0.000004267 0.000000277 32 1 0.000000724 -0.000001935 -0.000002490 33 1 -0.000000323 -0.000001664 0.000001688 34 1 0.000000001 -0.000003273 0.000000717 35 1 0.000000506 0.000002237 -0.000002650 36 1 0.000000729 0.000001333 -0.000003303 37 1 0.000001040 0.000000741 -0.000004553 38 1 -0.000000517 0.000001456 0.000001913 39 1 -0.000000198 0.000002631 0.000000389 40 1 0.000000445 -0.000003181 -0.000001171 41 1 -0.000000169 0.000002702 0.000000104 42 1 -0.000000447 -0.000004359 0.000002973 43 1 0.000000556 -0.000003424 -0.000001676 44 1 -0.000001522 0.000000423 0.000006266 45 1 0.000000394 -0.000001477 -0.000001331 46 1 -0.000000037 0.000003011 -0.000000452 47 1 0.000000125 0.000000598 -0.000000594 48 1 -0.000000318 0.000005126 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001891 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 0.000000047 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.23D-11 DEPred=-1.75D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.73064511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.034750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570490 2.601823 2 9 0 -3.556459 -0.945767 1.733654 3 9 0 -6.924670 -0.955661 -1.506399 4 8 0 -0.782368 0.315560 -1.214375 5 7 0 -2.183202 1.986168 0.810109 6 7 0 1.563180 -1.044153 0.236812 7 7 0 -1.974632 2.727576 -0.298769 8 7 0 -3.796997 3.457325 0.804350 9 7 0 8.658714 0.774841 -1.744839 10 6 0 -1.502787 -0.184655 -0.115625 11 6 0 -0.864153 -1.546695 0.272600 12 6 0 -1.375826 0.813213 1.055002 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474237 -0.935800 15 6 0 0.491476 -1.365336 0.888591 16 6 0 -3.929330 -0.768461 0.445783 17 6 0 -3.407582 -0.220028 -1.795905 18 6 0 2.655859 -0.935366 1.065365 19 6 0 -5.260856 -0.963163 0.138685 20 6 0 -4.734907 -0.405253 -2.157415 21 6 0 -3.278583 2.424584 1.443637 22 6 0 2.396179 -1.184047 2.385800 23 6 0 -5.638400 -0.773937 -1.178613 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967426 3.596912 -0.254018 26 6 0 5.120586 -0.540741 1.252545 27 6 0 4.028798 -0.250306 -0.875044 28 6 0 6.331272 -0.193760 0.685550 29 6 0 5.234923 0.097352 -1.453370 30 6 0 6.394927 0.127947 -0.674335 31 6 0 7.643818 0.485019 -1.264974 32 1 0 -1.519380 -1.987155 1.024910 33 1 0 -0.332480 1.112534 1.137396 34 1 0 -1.699297 0.378647 1.995726 35 1 0 -0.097706 -2.051112 -1.674386 36 1 0 -1.754206 -2.608766 -1.389378 37 1 0 -0.395083 -3.448608 -0.632407 38 1 0 -1.020623 1.253176 -1.304458 39 1 0 -2.679140 0.062838 -2.540882 40 1 0 -5.972219 -1.247839 0.898214 41 1 0 -5.068739 -0.268229 -3.174906 42 1 0 -3.646997 1.972227 2.349093 43 1 0 3.070683 -1.162155 3.224198 44 1 0 -3.088529 4.355636 -1.008762 45 1 0 5.089015 -0.794041 2.302684 46 1 0 3.126122 -0.275715 -1.466817 47 1 0 7.228942 -0.172628 1.286114 48 1 0 5.285629 0.346039 -2.503506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522095 4.239977 6.279264 0.000000 5 N 4.942330 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075119 4.852514 7 N 5.854568 4.486242 6.287088 2.842120 1.350110 8 N 7.009100 4.506515 5.881866 4.799367 2.183729 9 N 9.329630 12.816819 15.680987 9.467120 11.204562 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362339 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953966 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248169 9.919724 4.310850 5.658359 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786236 3.394199 5.781238 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031227 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621303 11.064235 5.107908 6.655904 25 C 6.973529 4.993368 6.160694 4.057589 2.083716 26 C 4.694501 8.699806 12.364147 6.454751 7.741211 27 C 4.962213 8.051403 10.994298 4.856198 6.813993 28 C 6.065377 9.971522 13.457531 7.380582 8.789986 29 C 6.276755 9.409230 12.205219 6.025987 7.982452 30 C 6.749416 10.294724 13.389481 7.200028 8.901733 31 C 8.172472 11.682684 14.641540 8.428041 10.155281 32 H 2.789563 2.395099 6.057117 3.295464 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430379 3.339085 2.055231 35 H 4.384618 4.979910 6.916334 2.506294 5.178962 36 H 4.821523 3.970770 5.429563 3.086548 5.112260 37 H 3.909518 4.675121 7.043732 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521956 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749471 5.411930 42 H 5.647359 2.983563 5.846408 4.863019 2.123997 43 H 2.443170 6.796143 11.060211 6.060575 6.583545 44 H 7.927233 5.987042 6.570654 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933546 7.927325 46 H 4.889413 7.439683 10.073844 3.961013 6.203985 47 H 6.763422 10.822334 14.447699 8.406656 9.668270 48 H 7.096962 9.889631 12.319905 6.203497 8.333877 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022599 2.251759 0.000000 9 N 7.588300 10.907444 12.993799 0.000000 10 C 3.203607 2.955887 4.401565 10.335912 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571694 2.419927 3.593915 10.417897 1.543447 13 C 4.634504 3.282764 4.147002 11.753360 1.526402 14 C 2.980103 5.376521 6.881284 10.009040 2.538993 15 C 1.294806 4.923763 6.454158 8.844155 2.525775 16 C 5.503393 4.074000 4.243035 12.870099 2.558148 17 C 5.433193 3.603210 4.520608 12.107348 2.540244 18 C 1.375602 6.059658 7.810455 6.845168 4.387782 19 C 6.825222 4.961067 4.703903 14.153542 3.846275 20 C 6.768044 4.570372 4.956938 13.451837 3.829383 21 C 6.077107 2.197288 1.320604 12.465436 3.520352 22 C 2.309027 6.450713 7.899288 7.753629 4.738971 23 C 7.344331 5.143725 5.022597 14.391900 4.310510 24 C 2.447715 6.828996 8.740643 5.378871 5.501715 25 C 6.504367 1.320374 1.351967 12.056275 4.057656 26 C 3.733668 7.964333 9.783083 4.820105 6.772574 27 C 2.818810 6.726146 8.820995 4.821161 5.583856 28 C 4.864076 8.859522 10.766911 3.501709 7.874924 29 C 4.200173 7.760726 9.897591 3.502326 6.875015 30 C 5.054680 8.772037 10.823427 2.586346 7.923620 31 C 6.447316 9.923568 12.000373 1.159432 9.242826 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009298 2.714331 4.196647 9.447903 2.149972 34 H 3.970125 3.295145 3.911263 11.019854 2.194021 35 H 2.724920 5.315170 7.083203 9.201406 2.808496 36 H 4.012176 5.451106 6.766306 10.954636 2.749904 37 H 3.220518 6.383692 7.831296 10.052177 3.485320 38 H 3.785402 2.023709 4.124755 9.701150 1.926958 39 H 5.190211 3.553059 4.895173 11.388045 2.706831 40 H 7.567111 5.763453 5.184493 15.004705 4.704684 41 H 7.498281 5.178852 5.597461 13.841100 4.699171 42 H 6.380143 3.221573 2.148080 13.023999 3.914667 43 H 3.348277 7.279870 8.623241 7.724595 5.746872 44 H 7.235162 2.096529 2.143890 12.302911 4.891474 45 H 4.094130 8.310503 9.963951 5.620194 7.047795 46 H 2.436317 6.033389 8.186780 5.638310 4.822946 47 H 5.827646 9.778999 11.618089 3.482617 8.843535 48 H 4.826863 7.952608 10.154610 3.483841 7.215691 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394556 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535134 6.990658 5.288238 3.573483 25 C 5.581915 3.463481 3.999213 6.491244 6.155767 26 C 6.147304 6.638945 8.275039 6.577955 4.716045 27 C 5.190248 5.836618 7.009419 5.292753 4.106865 28 C 7.333151 7.781378 9.375356 7.636066 5.959617 29 C 6.548328 7.106785 8.274733 6.556227 5.488581 30 C 7.509684 7.990294 9.379769 7.630758 6.286761 31 C 8.881304 9.319011 10.677041 8.928584 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623098 34 H 2.715432 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230376 5.513561 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777473 8.535783 6.905207 4.843904 46 H 4.534673 5.273791 6.173958 4.508197 3.698186 47 H 8.271243 8.664141 10.352613 8.618356 6.853760 48 H 7.007783 7.566783 8.529130 6.864891 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183927 6.830077 4.136319 4.805875 22 C 6.629362 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884236 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140070 7.341910 5.119406 4.771187 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083617 7.493240 2.473753 9.371952 8.858386 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398933 8.655111 3.749947 10.668679 10.007288 30 C 10.423459 9.872597 4.258852 11.734939 11.240864 31 C 11.765868 11.086587 5.685746 13.061321 12.442743 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623431 5.440114 5.704456 34 H 2.948088 4.201561 4.643230 4.234827 5.203653 35 H 4.563075 3.784563 4.041441 5.579335 4.944270 36 H 3.389057 2.933426 5.317396 4.164082 3.785489 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695137 7.058899 4.013348 5.210046 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653825 8.080513 5.858776 5.166820 45 H 9.207566 9.450930 2.733346 10.575033 10.795976 46 H 7.326680 6.542223 2.658615 8.566891 7.892369 47 H 11.205722 11.074147 4.641507 12.567283 12.451735 48 H 9.739398 8.740311 4.614599 10.950960 10.054619 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761876 8.799300 0.000000 24 C 7.886294 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112686 0.000000 26 C 8.909305 3.020018 11.032710 1.398887 9.209009 27 C 8.119676 3.764361 9.686127 1.398585 8.008365 28 C 9.988981 4.399600 12.127850 2.417356 10.085523 29 C 9.289158 4.943650 10.911636 2.417915 8.997994 30 C 10.165488 5.203435 12.077609 2.792527 9.993200 31 C 11.419165 6.606939 13.342029 4.219440 11.104252 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650620 3.879576 34 H 2.642878 4.400806 5.188584 5.927342 4.126345 35 H 6.314420 4.843178 5.707561 4.821359 6.492527 36 H 5.973635 5.788565 4.300928 6.341778 6.424280 37 H 6.864322 4.693501 5.911394 5.330632 7.509958 38 H 3.744678 5.588613 5.044689 5.591329 3.222819 39 H 4.670500 7.182324 3.363508 7.316374 4.219304 40 H 4.586921 8.499827 2.156208 9.956164 5.816186 41 H 5.637982 9.353351 2.136689 9.739549 5.280759 42 H 1.077129 6.817873 4.894059 8.228507 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438333 44 H 3.127194 8.502538 5.730899 8.723114 1.077017 45 H 9.006343 2.722201 11.278177 2.156295 9.524885 46 H 7.535424 4.024990 8.783401 2.139035 7.321165 47 H 10.824898 5.058446 13.115065 3.397051 10.979407 48 H 9.656398 5.881785 11.060926 3.397835 9.151026 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699343 4.992793 6.805597 6.224037 7.036318 34 H 6.921590 6.438010 8.156853 7.749761 8.526930 35 H 6.170796 4.572732 7.095830 5.753406 6.921176 36 H 7.649787 6.266578 8.689794 7.495004 8.626079 37 H 6.513934 5.464313 7.587812 6.704086 7.674486 38 H 6.889910 5.285972 7.752684 6.363172 7.526857 39 H 8.694258 6.918779 9.574091 7.988509 9.264282 40 H 11.120965 10.205873 12.350392 11.529940 12.542408 41 H 11.113007 9.383755 12.036150 10.452884 11.739908 42 H 9.186291 8.616991 10.345275 9.841869 10.648132 43 H 2.911301 4.307346 4.244285 5.305651 5.283324 44 H 9.822300 8.478733 10.597185 9.360049 10.388509 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353830 3.321063 0.000000 34 H 9.896326 2.563567 1.772995 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972038 2.479231 4.892865 4.822441 1.768374 38 H 8.698515 4.021748 2.540860 3.480893 3.450644 39 H 10.410074 4.273451 4.487583 4.651950 3.447231 40 H 13.895274 4.515574 6.118433 4.701898 6.463236 41 H 12.877279 5.761172 6.552450 6.205403 5.490118 42 H 11.948045 4.685821 3.632260 2.541240 6.706199 43 H 6.616601 5.156179 4.594613 5.161000 5.901276 44 H 11.411861 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863917 6.895695 6.655779 46 H 4.585742 5.542420 4.546547 5.975121 3.686216 47 H 2.666959 8.938338 7.671301 8.973345 8.122379 48 H 2.667270 8.012594 6.738458 8.308631 5.950972 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052693 4.603200 2.386698 0.000000 40 H 4.987669 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208407 6.989259 4.556678 5.338012 4.228537 43 H 6.830616 5.666816 6.563637 8.233907 9.337645 44 H 7.101280 8.264533 3.740177 4.576363 6.584159 45 H 7.984624 6.762900 7.384460 9.194488 11.159272 46 H 5.409873 4.812730 4.422597 5.913485 9.450831 47 H 9.684522 8.516955 8.763521 10.624097 13.250554 48 H 7.715661 7.083138 6.483010 7.969890 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128260 0.000000 43 H 10.392200 7.464408 0.000000 44 H 5.476636 4.155445 9.289771 0.000000 45 H 11.552508 9.163640 2.249079 10.215530 0.000000 46 H 8.370984 8.092562 4.774355 7.764091 4.281443 47 H 13.082156 11.136264 4.693234 11.498775 2.449256 48 H 10.394279 10.294854 6.323545 9.404129 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250294952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852085961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2279 2022. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000003277 -0.000002168 2 9 0.000000419 -0.000003553 -0.000000887 3 9 0.000000108 -0.000000205 -0.000000704 4 8 -0.000000088 0.000001367 0.000000641 5 7 -0.000000419 -0.000001815 0.000002945 6 7 0.000000385 0.000000199 -0.000001322 7 7 -0.000001258 -0.000000250 0.000004028 8 7 -0.000001057 -0.000002182 0.000004803 9 7 -0.000000396 0.000005246 0.000000593 10 6 -0.000000026 -0.000000404 -0.000000052 11 6 0.000000517 -0.000000599 -0.000001950 12 6 -0.000000181 -0.000001884 0.000001378 13 6 0.000000040 -0.000000316 -0.000000290 14 6 0.000000693 0.000001001 -0.000003155 15 6 0.000000394 -0.000001130 -0.000001731 16 6 0.000000348 -0.000001900 -0.000000612 17 6 -0.000000103 0.000001334 0.000000080 18 6 0.000000440 -0.000000517 -0.000001313 19 6 0.000000159 -0.000001919 -0.000000846 20 6 -0.000000037 0.000001401 -0.000000066 21 6 -0.000000642 -0.000003096 0.000003728 22 6 0.000000587 -0.000002535 -0.000001766 23 6 0.000000230 -0.000000192 -0.000000554 24 6 0.000000110 0.000000611 -0.000000932 25 6 -0.000001177 -0.000000517 0.000005407 26 6 0.000000221 -0.000000066 -0.000001034 27 6 -0.000000026 0.000002504 -0.000000379 28 6 0.000000076 0.000001124 -0.000000659 29 6 -0.000000134 0.000003708 -0.000000066 30 6 -0.000000115 0.000002995 -0.000000047 31 6 -0.000000297 0.000004169 0.000000249 32 1 0.000000646 -0.000001869 -0.000002465 33 1 -0.000000306 -0.000001677 0.000001679 34 1 -0.000000033 -0.000003309 0.000000840 35 1 0.000000529 0.000002280 -0.000002683 36 1 0.000000709 0.000001323 -0.000003325 37 1 0.000001053 0.000000727 -0.000004568 38 1 -0.000000549 0.000001448 0.000001937 39 1 -0.000000269 0.000002576 0.000000437 40 1 0.000000429 -0.000003179 -0.000001130 41 1 -0.000000167 0.000002688 0.000000153 42 1 -0.000000579 -0.000004467 0.000003232 43 1 0.000000590 -0.000003419 -0.000001668 44 1 -0.000001522 0.000000318 0.000006382 45 1 0.000000382 -0.000001526 -0.000001288 46 1 -0.000000055 0.000003037 -0.000000471 47 1 0.000000104 0.000000579 -0.000000622 48 1 -0.000000324 0.000005170 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006382 RMS 0.000001892 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 0.000000050 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= 5.00D-12 DEPred=-2.03D-11 R=-2.46D-01 Trust test=-2.46D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.14605157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.180652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570529 2.601825 2 9 0 -3.556452 -0.945736 1.733665 3 9 0 -6.924681 -0.955649 -1.506370 4 8 0 -0.782365 0.315523 -1.214395 5 7 0 -2.183171 1.986171 0.810077 6 7 0 1.563171 -1.044162 0.236819 7 7 0 -1.974604 2.727560 -0.298814 8 7 0 -3.796943 3.457352 0.804319 9 7 0 8.658683 0.774925 -1.744819 10 6 0 -1.502783 -0.184673 -0.115635 11 6 0 -0.864161 -1.546712 0.272605 12 6 0 -1.375806 0.813210 1.054979 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773680 -2.474269 -0.935785 15 6 0 0.491469 -1.365356 0.888595 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407587 -0.220055 -1.795906 18 6 0 2.655851 -0.935383 1.065370 19 6 0 -5.260859 -0.963140 0.138705 20 6 0 -4.734915 -0.405273 -2.157406 21 6 0 -3.278537 2.424611 1.443613 22 6 0 2.396175 -1.184082 2.385803 23 6 0 -5.638407 -0.773932 -1.178594 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967383 3.596913 -0.254061 26 6 0 5.120587 -0.540807 1.252536 27 6 0 4.028768 -0.250222 -0.875016 28 6 0 6.331268 -0.193805 0.685544 29 6 0 5.234889 0.097457 -1.453340 30 6 0 6.394905 0.127989 -0.674321 31 6 0 7.643791 0.485083 -1.264958 32 1 0 -1.519392 -1.987159 1.024918 33 1 0 -0.332456 1.112519 1.137362 34 1 0 -1.699276 0.378659 1.995710 35 1 0 -0.097715 -2.051156 -1.674375 36 1 0 -1.754219 -2.608795 -1.389363 37 1 0 -0.395103 -3.448638 -0.632381 38 1 0 -1.020614 1.253139 -1.304490 39 1 0 -2.679146 0.062792 -2.540891 40 1 0 -5.972220 -1.247797 0.898244 41 1 0 -5.068751 -0.268264 -3.174898 42 1 0 -3.646947 1.972271 2.349080 43 1 0 3.070680 -1.162193 3.224200 44 1 0 -3.088484 4.355629 -1.008813 45 1 0 5.089029 -0.794177 2.302659 46 1 0 3.126083 -0.275582 -1.466777 47 1 0 7.228949 -0.172724 1.286095 48 1 0 5.285581 0.346212 -2.503461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522112 4.239976 6.279266 0.000000 5 N 4.942352 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334864 8.665459 3.075110 4.852485 7 N 5.854594 4.486237 6.287089 2.842120 1.350110 8 N 7.009119 4.506518 5.881888 4.799373 2.183729 9 N 9.329629 12.816789 15.680976 9.467090 11.204482 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803682 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919721 4.310850 5.658337 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786253 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992984 10.103442 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621284 11.064230 5.107897 6.655864 25 C 6.973552 4.993368 6.160707 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454758 7.741206 27 C 4.962210 8.051368 10.994284 4.856155 6.813896 28 C 6.065377 9.971508 13.457529 7.380580 8.789964 29 C 6.276753 9.409194 12.205204 6.025943 7.982349 30 C 6.749415 10.294698 13.389472 7.200004 8.901666 31 C 8.172471 11.682656 14.641529 8.428014 10.155206 32 H 2.789560 2.395099 6.057110 3.295463 4.034118 33 H 3.240592 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909498 4.675129 7.043738 3.828527 5.900426 38 H 5.132746 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411939 42 H 5.647371 2.983570 5.846431 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060588 6.583550 44 H 7.927258 5.987040 6.570666 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933568 7.927359 46 H 4.889409 7.439638 10.073823 3.960942 6.203850 47 H 6.763424 10.822326 14.447701 8.406663 9.668268 48 H 7.096959 9.889587 12.319884 6.203435 8.333742 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022571 2.251759 0.000000 9 N 7.588298 10.907361 12.993697 0.000000 10 C 3.203595 2.955887 4.401571 10.335883 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571666 2.419928 3.593915 10.417836 1.543447 13 C 4.634497 3.282763 4.147015 11.753337 1.526402 14 C 2.980114 5.376520 6.881294 10.009060 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243046 12.870075 2.558147 17 C 5.433190 3.603215 4.520629 12.107331 2.540244 18 C 1.375602 6.059642 7.810430 6.845167 4.387776 19 C 6.825216 4.961065 4.703918 14.153522 3.846275 20 C 6.768042 4.570375 4.956963 13.451825 3.829383 21 C 6.077078 2.197288 1.320604 12.465344 3.520358 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022619 14.391885 4.310510 24 C 2.447714 6.828960 8.740596 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056177 4.057660 26 C 3.733666 7.964336 9.783073 4.820105 6.772574 27 C 2.818810 6.726044 8.820886 4.821162 5.583817 28 C 4.864074 8.859506 10.766881 3.501709 7.874918 29 C 4.200172 7.760616 9.897470 3.502326 6.874975 30 C 5.054678 8.771970 10.823346 2.586346 7.923596 31 C 6.447315 9.923491 12.000279 1.159432 9.242799 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009261 2.714334 4.196646 9.447832 2.149971 34 H 3.970098 3.295146 3.911263 11.019797 2.194021 35 H 2.724929 5.315168 7.083211 9.201424 2.808496 36 H 4.012184 5.451105 6.766321 10.954654 2.749904 37 H 3.220536 6.383692 7.831305 10.052216 3.485320 38 H 3.785389 2.023709 4.124759 9.701102 1.926957 39 H 5.190210 3.553066 4.895196 11.388031 2.706832 40 H 7.567104 5.763449 5.184504 15.004683 4.704684 41 H 7.498281 5.178858 5.597488 13.841092 4.699171 42 H 6.380114 3.221573 2.148081 13.023909 3.914673 43 H 3.348277 7.279883 8.623240 7.724594 5.746878 44 H 7.235138 2.096529 2.143890 12.302808 4.891477 45 H 4.094126 8.310548 9.963987 5.620195 7.047810 46 H 2.436318 6.033242 8.186633 5.638310 4.822888 47 H 5.827643 9.779007 11.618083 3.482617 8.843536 48 H 4.826864 7.952457 10.154450 3.483841 7.215639 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394535 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431475 5.994570 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535100 6.990648 5.288249 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155765 26 C 6.147302 6.638939 8.275039 6.577949 4.716044 27 C 5.190248 5.836539 7.009390 5.292786 4.106864 28 C 7.333149 7.781359 9.375352 7.636066 5.959615 29 C 6.548327 7.106705 8.274703 6.556260 5.488580 30 C 7.509682 7.990241 9.379750 7.630775 6.286759 31 C 8.881302 9.318954 10.677020 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011089 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943571 2.859407 3.756041 6.230387 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777499 8.535795 6.905185 4.843901 46 H 4.534673 5.273682 6.173915 4.508251 3.698185 47 H 8.271241 8.664138 10.352614 8.618348 6.853759 48 H 7.007783 7.566681 8.529089 6.864937 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408048 4.183945 6.830051 4.136332 4.805895 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140085 7.341891 5.119412 4.771204 26 C 9.088654 9.062319 2.503127 10.449565 10.429622 27 C 8.083589 7.493218 2.473752 9.371929 8.858370 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398904 8.655089 3.749946 10.668655 10.007270 30 C 10.423438 9.872585 4.258851 11.734923 11.240855 31 C 11.765845 11.086572 5.685745 13.061302 12.442732 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117499 4.453790 3.623405 5.440114 5.704459 34 H 2.948088 4.201563 4.643207 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348697 4.695156 7.058869 4.013366 5.210068 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653839 8.080496 5.858781 5.166836 45 H 9.207573 9.450944 2.733345 10.575038 10.795986 46 H 7.326641 6.542190 2.658613 8.566860 7.892343 47 H 11.205719 11.074153 4.641507 12.567281 12.451740 48 H 9.739360 8.740278 4.614599 10.950929 10.054593 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761894 8.799298 0.000000 24 C 7.886248 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205134 8.112645 0.000000 26 C 8.909294 3.020020 11.032711 1.398886 9.209008 27 C 8.119575 3.764359 9.686109 1.398585 8.008256 28 C 9.988951 4.399601 12.127847 2.417355 10.085500 29 C 9.289048 4.943648 10.911617 2.417915 8.997874 30 C 10.165413 5.203435 12.077598 2.792526 9.993123 31 C 11.419080 6.606939 13.342015 4.219440 11.104163 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650576 3.879577 34 H 2.642877 4.400801 5.188586 5.927306 4.126346 35 H 6.314426 4.843175 5.707571 4.821368 6.492532 36 H 5.973649 5.788562 4.300938 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330652 7.509963 38 H 3.744681 5.588628 5.044688 5.591311 3.222823 39 H 4.670518 7.182332 3.363508 7.316372 4.219323 40 H 4.586931 8.499819 2.156208 9.956151 5.816190 41 H 5.638004 9.353355 2.136689 9.739548 5.280779 42 H 1.077129 6.817862 4.894081 8.228459 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723074 1.077017 45 H 9.006372 2.722206 11.278183 2.156294 9.524929 46 H 7.535288 4.024986 8.783375 2.139035 7.321013 47 H 10.824889 5.058449 13.115067 3.397051 10.979410 48 H 9.656255 5.881783 11.060900 3.397835 9.150862 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699336 4.992695 6.805574 6.223939 7.036255 34 H 6.921580 6.437939 8.156831 7.749688 8.526880 35 H 6.170789 4.572767 7.095829 5.753439 6.921192 36 H 7.649782 6.266606 8.689794 7.495033 8.626094 37 H 6.513926 5.464373 7.587815 6.704146 7.674518 38 H 6.889919 5.285906 7.752681 6.363103 7.526819 39 H 8.694266 6.918760 9.574095 7.988487 9.264273 40 H 11.120959 10.205850 12.350383 11.529916 12.542390 41 H 11.113014 9.383743 12.036154 10.452871 11.739903 42 H 9.186274 8.616895 10.345242 9.841765 10.648058 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822302 8.478622 10.597165 9.359923 10.388431 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353762 3.321064 0.000000 34 H 9.896272 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239081 4.683858 0.000000 36 H 9.894956 2.504063 4.717407 4.515155 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698471 4.021747 2.540862 3.480894 3.450641 39 H 10.410062 4.273444 4.487587 4.651953 3.447233 40 H 13.895254 4.515571 6.118432 4.701898 6.463247 41 H 12.877272 5.761164 6.552453 6.205406 5.490125 42 H 11.947961 4.685828 3.632257 2.541239 6.706207 43 H 6.616600 5.156178 4.594621 5.160997 5.901273 44 H 11.411769 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863950 6.895713 6.655757 46 H 4.585742 5.542425 4.546411 5.975026 3.686276 47 H 2.666959 8.938336 7.671298 8.973337 8.122369 48 H 2.667270 8.012599 6.738335 8.308539 5.951019 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987685 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208426 6.989268 4.556682 5.338030 4.228553 43 H 6.830613 5.666807 6.563654 8.233916 9.337636 44 H 7.101287 8.264538 3.740181 4.576382 6.584162 45 H 7.984604 6.762864 7.384496 9.194505 11.159274 46 H 5.409918 4.812821 4.422490 5.913451 9.450801 47 H 9.684514 8.516943 8.763533 10.624107 13.250550 48 H 7.715702 7.083219 6.482912 7.969857 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128283 0.000000 43 H 10.392204 7.464397 0.000000 44 H 5.476656 4.155445 9.289782 0.000000 45 H 11.552520 9.163661 2.249090 10.215580 0.000000 46 H 8.370964 8.092438 4.774349 7.763934 4.281442 47 H 13.082164 11.136250 4.693239 11.498782 2.449257 48 H 10.394259 10.294721 6.323541 9.403954 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259264580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861055702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000734 -0.000003380 -0.000001964 2 9 0.000000376 -0.000003520 -0.000000935 3 9 0.000000238 -0.000000185 -0.000000667 4 8 -0.000000356 0.000001444 0.000000606 5 7 -0.000000845 -0.000001832 0.000003089 6 7 0.000000261 0.000000161 -0.000001493 7 7 -0.000000604 -0.000000221 0.000004001 8 7 -0.000001141 -0.000002510 0.000005501 9 7 -0.000000416 0.000005166 0.000000584 10 6 0.000000064 -0.000000264 0.000000035 11 6 0.000000465 -0.000000725 -0.000001894 12 6 -0.000000268 -0.000001911 0.000001317 13 6 0.000000085 -0.000000292 -0.000000096 14 6 0.000000723 0.000001054 -0.000003242 15 6 0.000000559 -0.000000986 -0.000001801 16 6 0.000000145 -0.000001889 -0.000000666 17 6 -0.000000066 0.000001360 0.000000074 18 6 0.000000245 -0.000000685 -0.000001354 19 6 0.000000431 -0.000001894 -0.000000778 20 6 -0.000000071 0.000001419 -0.000000107 21 6 -0.000000800 -0.000003004 0.000003645 22 6 0.000000449 -0.000002446 -0.000001530 23 6 0.000000042 -0.000000261 -0.000000492 24 6 0.000000268 0.000000631 -0.000000924 25 6 -0.000001277 -0.000000735 0.000005128 26 6 0.000000254 -0.000000036 -0.000000888 27 6 0.000000006 0.000002511 -0.000000610 28 6 0.000000085 0.000001118 -0.000000505 29 6 -0.000000183 0.000003676 -0.000000120 30 6 -0.000000123 0.000003012 -0.000000235 31 6 -0.000000287 0.000004262 0.000000292 32 1 0.000000729 -0.000001938 -0.000002492 33 1 -0.000000322 -0.000001664 0.000001690 34 1 0.000000003 -0.000003271 0.000000709 35 1 0.000000506 0.000002235 -0.000002649 36 1 0.000000730 0.000001334 -0.000003301 37 1 0.000001039 0.000000741 -0.000004552 38 1 -0.000000516 0.000001454 0.000001913 39 1 -0.000000192 0.000002635 0.000000384 40 1 0.000000447 -0.000003180 -0.000001176 41 1 -0.000000170 0.000002703 0.000000097 42 1 -0.000000436 -0.000004349 0.000002950 43 1 0.000000556 -0.000003424 -0.000001673 44 1 -0.000001521 0.000000431 0.000006258 45 1 0.000000394 -0.000001476 -0.000001328 46 1 -0.000000038 0.000003009 -0.000000449 47 1 0.000000122 0.000000598 -0.000000593 48 1 -0.000000320 0.000005122 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001891 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 0.000000053 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -5.91D-12 DEPred=-2.18D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.68145011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 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2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00001 -0.00001 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00001 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0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.482598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570487 2.601823 2 9 0 -3.556459 -0.945769 1.733653 3 9 0 -6.924670 -0.955662 -1.506401 4 8 0 -0.782368 0.315563 -1.214374 5 7 0 -2.183204 1.986168 0.810112 6 7 0 1.563180 -1.044152 0.236812 7 7 0 -1.974634 2.727577 -0.298766 8 7 0 -3.797000 3.457323 0.804352 9 7 0 8.658716 0.774836 -1.744840 10 6 0 -1.502787 -0.184654 -0.115624 11 6 0 -0.864153 -1.546694 0.272600 12 6 0 -1.375827 0.813213 1.055003 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474235 -0.935801 15 6 0 0.491476 -1.365335 0.888590 16 6 0 -3.929330 -0.768462 0.445783 17 6 0 -3.407582 -0.220026 -1.795905 18 6 0 2.655859 -0.935365 1.065364 19 6 0 -5.260856 -0.963165 0.138683 20 6 0 -4.734906 -0.405252 -2.157416 21 6 0 -3.278586 2.424582 1.443639 22 6 0 2.396179 -1.184045 2.385800 23 6 0 -5.638399 -0.773937 -1.178614 24 6 0 3.952390 -0.572936 0.483672 25 6 0 -2.967429 3.596912 -0.254015 26 6 0 5.120586 -0.540736 1.252546 27 6 0 4.028800 -0.250312 -0.875045 28 6 0 6.331272 -0.193756 0.685550 29 6 0 5.234926 0.097344 -1.453372 30 6 0 6.394928 0.127945 -0.674336 31 6 0 7.643819 0.485015 -1.264975 32 1 0 -1.519380 -1.987155 1.024909 33 1 0 -0.332481 1.112534 1.137398 34 1 0 -1.699298 0.378646 1.995727 35 1 0 -0.097705 -2.051109 -1.674387 36 1 0 -1.754205 -2.608764 -1.389379 37 1 0 -0.395081 -3.448606 -0.632409 38 1 0 -1.020623 1.253178 -1.304456 39 1 0 -2.679140 0.062841 -2.540881 40 1 0 -5.972219 -1.247842 0.898213 41 1 0 -5.068738 -0.268227 -3.174907 42 1 0 -3.647000 1.972224 2.349095 43 1 0 3.070683 -1.162152 3.224197 44 1 0 -3.088531 4.355636 -1.008759 45 1 0 5.089014 -0.794031 2.302686 46 1 0 3.126125 -0.275724 -1.466820 47 1 0 7.228942 -0.172621 1.286115 48 1 0 5.285632 0.346027 -2.503509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522094 4.239977 6.279264 0.000000 5 N 4.942329 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334878 8.665461 3.075120 4.852516 7 N 5.854566 4.486242 6.287088 2.842120 1.350110 8 N 7.009099 4.506515 5.881865 4.799367 2.183729 9 N 9.329630 12.816821 15.680988 9.467122 11.204567 10 C 3.788353 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544989 2.882662 6.362339 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823167 14 C 3.953967 4.148027 6.361328 2.803685 4.993015 15 C 1.743805 4.156435 7.804040 2.978347 4.288665 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196502 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248169 9.919724 4.310850 5.658360 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786235 3.394199 5.781238 4.212375 1.339189 22 C 1.710787 5.992994 10.103445 5.031226 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621304 11.064236 5.107908 6.655907 25 C 6.973527 4.993369 6.160694 4.057589 2.083716 26 C 4.694501 8.699806 12.364147 6.454751 7.741211 27 C 4.962213 8.051405 10.994299 4.856201 6.813999 28 C 6.065377 9.971523 13.457531 7.380582 8.789987 29 C 6.276755 9.409233 12.205220 6.025990 7.982459 30 C 6.749416 10.294726 13.389482 7.200029 8.901737 31 C 8.172472 11.682686 14.641540 8.428043 10.155286 32 H 2.789563 2.395098 6.057117 3.295464 4.034116 33 H 3.240563 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979909 6.916333 2.506294 5.178962 36 H 4.821524 3.970769 5.429562 3.086548 5.112260 37 H 3.909519 4.675121 7.043732 3.828529 5.900425 38 H 5.132722 4.527244 6.306942 0.971598 2.521956 39 H 6.389898 4.478686 4.486872 2.328354 3.895420 40 H 6.936104 2.573927 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749470 5.411929 42 H 5.647358 2.983563 5.846407 4.863019 2.123997 43 H 2.443170 6.796143 11.060211 6.060574 6.583545 44 H 7.927232 5.987042 6.570654 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933544 7.927322 46 H 4.889414 7.439686 10.073845 3.961018 6.203994 47 H 6.763422 10.822334 14.447699 8.406655 9.668269 48 H 7.096962 9.889634 12.319906 6.203501 8.333886 6 7 8 9 10 6 N 0.000000 7 N 5.198934 0.000000 8 N 7.022601 2.251759 0.000000 9 N 7.588300 10.907450 12.993806 0.000000 10 C 3.203608 2.955887 4.401565 10.335913 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571696 2.419927 3.593915 10.417901 1.543447 13 C 4.634504 3.282764 4.147001 11.753361 1.526402 14 C 2.980102 5.376521 6.881284 10.009038 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503394 4.074000 4.243035 12.870101 2.558148 17 C 5.433194 3.603210 4.520607 12.107349 2.540244 18 C 1.375602 6.059659 7.810457 6.845168 4.387783 19 C 6.825222 4.961067 4.703903 14.153543 3.846275 20 C 6.768044 4.570371 4.956937 13.451838 3.829383 21 C 6.077109 2.197288 1.320604 12.465442 3.520352 22 C 2.309027 6.450712 7.899288 7.753629 4.738970 23 C 7.344331 5.143725 5.022596 14.391901 4.310510 24 C 2.447715 6.828998 8.740646 5.378871 5.501716 25 C 6.504368 1.320374 1.351967 12.056281 4.057656 26 C 3.733668 7.964332 9.783083 4.820105 6.772574 27 C 2.818810 6.726153 8.821002 4.821161 5.583859 28 C 4.864076 8.859522 10.766912 3.501709 7.874925 29 C 4.200173 7.760733 9.897599 3.502326 6.875017 30 C 5.054680 8.772041 10.823432 2.586346 7.923622 31 C 6.447316 9.923572 12.000379 1.159432 9.242828 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009300 2.714331 4.196647 9.447908 2.149972 34 H 3.970126 3.295145 3.911263 11.019858 2.194021 35 H 2.724919 5.315170 7.083203 9.201405 2.808496 36 H 4.012175 5.451106 6.766305 10.954635 2.749904 37 H 3.220517 6.383693 7.831296 10.052174 3.485320 38 H 3.785403 2.023709 4.124754 9.701153 1.926958 39 H 5.190211 3.553058 4.895172 11.388046 2.706831 40 H 7.567111 5.763453 5.184492 15.004706 4.704684 41 H 7.498282 5.178852 5.597459 13.841101 4.699171 42 H 6.380144 3.221573 2.148080 13.024004 3.914666 43 H 3.348277 7.279869 8.623241 7.724595 5.746872 44 H 7.235163 2.096529 2.143890 12.302917 4.891474 45 H 4.094130 8.310499 9.963948 5.620194 7.047794 46 H 2.436317 6.033399 8.186790 5.638310 4.822950 47 H 5.827646 9.778998 11.618089 3.482617 8.843534 48 H 4.826863 7.952618 10.154621 3.483841 7.215695 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844040 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394557 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814932 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431462 5.994561 5.374469 22 C 3.902165 4.470805 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535136 6.990659 5.288238 3.573483 25 C 5.581914 3.463481 3.999212 6.491244 6.155767 26 C 6.147304 6.638945 8.275038 6.577955 4.716045 27 C 5.190248 5.836623 7.009421 5.292750 4.106865 28 C 7.333151 7.781379 9.375357 7.636066 5.959617 29 C 6.548328 7.106790 8.274735 6.556225 5.488582 30 C 7.509684 7.990297 9.379770 7.630757 6.286761 31 C 8.881304 9.319015 10.677043 8.928583 7.695300 32 H 1.090549 2.804207 2.630066 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623099 34 H 2.715432 1.085561 2.893357 4.193993 3.011099 35 H 2.152355 4.157825 3.520288 1.086954 2.717770 36 H 2.163876 4.222334 2.680972 1.088709 3.431959 37 H 2.157855 4.687465 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897700 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647352 6.464770 41 H 5.585545 5.718325 3.413964 5.322378 6.973639 42 H 4.943566 2.859406 3.756026 6.230376 5.513561 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777471 8.535783 6.905209 4.843904 46 H 4.534673 5.273799 6.173961 4.508193 3.698186 47 H 8.271243 8.664140 10.352612 8.618357 6.853760 48 H 7.007783 7.566790 8.529132 6.864888 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616378 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183926 6.830079 4.136318 4.805874 22 C 6.629362 7.218007 1.368512 7.983014 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884236 7.712989 1.466531 9.227958 9.081442 25 C 4.524540 4.140069 7.341912 5.119406 4.771186 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083619 7.493241 2.473753 9.371953 8.858387 28 C 10.279481 10.050053 3.768673 11.630498 11.427488 29 C 9.398935 8.655113 3.749947 10.668681 10.007289 30 C 10.423460 9.872598 4.258852 11.734940 11.240865 31 C 11.765869 11.086588 5.685746 13.061322 12.442744 32 H 2.761967 3.826884 4.305870 3.979020 4.792621 33 H 4.117499 4.453788 3.623432 5.440114 5.704456 34 H 2.948088 4.201560 4.643232 4.234827 5.203653 35 H 4.563075 3.784562 4.041440 5.579334 4.944269 36 H 3.389056 2.933426 5.317395 4.164082 3.785489 37 H 4.564710 4.566465 4.301982 5.517949 5.515590 38 H 3.951068 2.847704 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348681 4.695136 7.058900 4.013347 5.210045 43 H 7.541536 8.249663 2.209994 8.886762 9.511146 44 H 5.392496 4.653824 8.080514 5.858776 5.166819 45 H 9.207566 9.450929 2.733346 10.575033 10.795975 46 H 7.326683 6.542226 2.658615 8.566894 7.892371 47 H 11.205722 11.074146 4.641507 12.567283 12.451734 48 H 9.739401 8.740314 4.614600 10.950962 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761875 8.799300 0.000000 24 C 7.886297 2.532457 9.735854 0.000000 25 C 2.086434 7.654702 5.205121 8.112689 0.000000 26 C 8.909306 3.020017 11.032710 1.398887 9.209009 27 C 8.119682 3.764362 9.686128 1.398585 8.008372 28 C 9.988982 4.399599 12.127850 2.417356 10.085524 29 C 9.289165 4.943650 10.911637 2.417915 8.998002 30 C 10.165493 5.203435 12.077610 2.792527 9.993204 31 C 11.419171 6.606939 13.342030 4.219440 11.104258 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650623 3.879576 34 H 2.642878 4.400806 5.188584 5.927344 4.126345 35 H 6.314420 4.843178 5.707561 4.821358 6.492527 36 H 5.973634 5.788565 4.300928 6.341778 6.424280 37 H 6.864321 4.693501 5.911394 5.330631 7.509958 38 H 3.744678 5.588612 5.044689 5.591330 3.222819 39 H 4.670499 7.182324 3.363508 7.316374 4.219303 40 H 4.586921 8.499827 2.156208 9.956164 5.816186 41 H 5.637981 9.353351 2.136689 9.739549 5.280758 42 H 1.077129 6.817873 4.894058 8.228510 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438333 44 H 3.127194 8.502538 5.730899 8.723116 1.077017 45 H 9.006340 2.722201 11.278176 2.156295 9.524882 46 H 7.535433 4.024990 8.783403 2.139035 7.321175 47 H 10.824898 5.058446 13.115065 3.397051 10.979406 48 H 9.656407 5.881786 11.060928 3.397835 9.151037 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699343 4.992800 6.805598 6.224043 7.036322 34 H 6.921590 6.438014 8.156854 7.749766 8.526933 35 H 6.170796 4.572730 7.095831 5.753404 6.921175 36 H 7.649788 6.266576 8.689794 7.495002 8.626078 37 H 6.513935 5.464309 7.587812 6.704082 7.674484 38 H 6.889909 5.285977 7.752684 6.363177 7.526859 39 H 8.694258 6.918781 9.574091 7.988511 9.264283 40 H 11.120965 10.205874 12.350393 11.529942 12.542409 41 H 11.113007 9.383756 12.036150 10.452885 11.739909 42 H 9.186292 8.616997 10.345277 9.841876 10.648137 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822300 8.478740 10.597186 9.360057 10.388514 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353834 3.321062 0.000000 34 H 9.896330 2.563566 1.772995 0.000000 35 H 8.156638 3.051466 4.239091 4.683860 0.000000 36 H 9.894938 2.504062 4.717411 4.515150 1.770931 37 H 8.972036 2.479231 4.892865 4.822441 1.768374 38 H 8.698517 4.021748 2.540860 3.480893 3.450644 39 H 10.410075 4.273451 4.487583 4.651950 3.447231 40 H 13.895275 4.515574 6.118433 4.701898 6.463235 41 H 12.877280 5.761173 6.552450 6.205403 5.490118 42 H 11.948050 4.685821 3.632260 2.541240 6.706199 43 H 6.616601 5.156179 4.594612 5.161001 5.901276 44 H 11.411867 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863915 6.895693 6.655781 46 H 4.585742 5.542420 4.546556 5.975127 3.686212 47 H 2.666959 8.938338 7.671301 8.973345 8.122380 48 H 2.667270 8.012594 6.738466 8.308637 5.950969 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052693 4.603200 2.386698 0.000000 40 H 4.987668 6.187942 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208406 6.989258 4.556678 5.338011 4.228536 43 H 6.830616 5.666816 6.563636 8.233906 9.337645 44 H 7.101279 8.264533 3.740177 4.576362 6.584159 45 H 7.984626 6.762902 7.384457 9.194487 11.159272 46 H 5.409870 4.812724 4.422604 5.913488 9.450833 47 H 9.684523 8.516956 8.763520 10.624096 13.250555 48 H 7.715658 7.083132 6.483017 7.969892 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128259 0.000000 43 H 10.392200 7.464408 0.000000 44 H 5.476635 4.155445 9.289770 0.000000 45 H 11.552507 9.163638 2.249079 10.215527 0.000000 46 H 8.370986 8.092571 4.774356 7.764102 4.281443 47 H 13.082155 11.136265 4.693234 11.498774 2.449256 48 H 10.394280 10.294862 6.323545 9.404140 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898410 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249690508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851481513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1506 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2327 2219. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000585 -0.000003266 -0.000002182 2 9 0.000000421 -0.000003557 -0.000000875 3 9 0.000000103 -0.000000206 -0.000000704 4 8 -0.000000077 0.000001366 0.000000644 5 7 -0.000000371 -0.000001816 0.000002918 6 7 0.000000394 0.000000203 -0.000001309 7 7 -0.000001311 -0.000000254 0.000004023 8 7 -0.000001066 -0.000002158 0.000004747 9 7 -0.000000394 0.000005250 0.000000593 10 6 -0.000000029 -0.000000411 -0.000000055 11 6 0.000000522 -0.000000590 -0.000001951 12 6 -0.000000175 -0.000001885 0.000001383 13 6 0.000000042 -0.000000314 -0.000000311 14 6 0.000000691 0.000000998 -0.000003152 15 6 0.000000378 -0.000001146 -0.000001728 16 6 0.000000364 -0.000001899 -0.000000609 17 6 -0.000000112 0.000001332 0.000000076 18 6 0.000000463 -0.000000505 -0.000001304 19 6 0.000000134 -0.000001923 -0.000000849 20 6 -0.000000029 0.000001400 -0.000000058 21 6 -0.000000640 -0.000003096 0.000003744 22 6 0.000000600 -0.000002542 -0.000001789 23 6 0.000000241 -0.000000185 -0.000000571 24 6 0.000000102 0.000000609 -0.000000924 25 6 -0.000001152 -0.000000507 0.000005438 26 6 0.000000207 -0.000000070 -0.000001046 27 6 -0.000000035 0.000002501 -0.000000358 28 6 0.000000070 0.000001119 -0.000000646 29 6 -0.000000147 0.000003710 -0.000000075 30 6 -0.000000111 0.000002994 -0.000000035 31 6 -0.000000280 0.000004170 0.000000238 32 1 0.000000641 -0.000001866 -0.000002463 33 1 -0.000000308 -0.000001677 0.000001679 34 1 -0.000000035 -0.000003313 0.000000848 35 1 0.000000530 0.000002282 -0.000002685 36 1 0.000000708 0.000001322 -0.000003327 37 1 0.000001054 0.000000726 -0.000004568 38 1 -0.000000549 0.000001448 0.000001939 39 1 -0.000000275 0.000002572 0.000000443 40 1 0.000000426 -0.000003179 -0.000001125 41 1 -0.000000167 0.000002687 0.000000159 42 1 -0.000000591 -0.000004478 0.000003257 43 1 0.000000590 -0.000003418 -0.000001671 44 1 -0.000001523 0.000000308 0.000006392 45 1 0.000000382 -0.000001528 -0.000001290 46 1 -0.000000055 0.000003040 -0.000000473 47 1 0.000000106 0.000000578 -0.000000624 48 1 -0.000000323 0.000005174 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006392 RMS 0.000001892 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 0.000000058 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -6.68D-11 DEPred=-2.48D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.38547542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Quartic linear search produced a step of -0.11388. Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.875382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570509 2.601817 2 9 0 -3.556455 -0.945762 1.733657 3 9 0 -6.924677 -0.955657 -1.506386 4 8 0 -0.782370 0.315554 -1.214382 5 7 0 -2.183192 1.986169 0.810104 6 7 0 1.563177 -1.044154 0.236810 7 7 0 -1.974626 2.727572 -0.298778 8 7 0 -3.796980 3.457334 0.804351 9 7 0 8.658710 0.774864 -1.744827 10 6 0 -1.502787 -0.184659 -0.115630 11 6 0 -0.864156 -1.546699 0.272595 12 6 0 -1.375820 0.813211 1.054995 13 6 0 -2.968342 -0.395536 -0.486549 14 6 0 -0.773671 -2.474241 -0.935805 15 6 0 0.491474 -1.365343 0.888586 16 6 0 -3.929330 -0.768458 0.445787 17 6 0 -3.407587 -0.220032 -1.795904 18 6 0 2.655857 -0.935373 1.065363 19 6 0 -5.260858 -0.963158 0.138693 20 6 0 -4.734914 -0.405255 -2.157410 21 6 0 -3.278568 2.424591 1.443637 22 6 0 2.396177 -1.184066 2.385796 23 6 0 -5.638405 -0.773934 -1.178604 24 6 0 3.952387 -0.572938 0.483674 25 6 0 -2.967414 3.596914 -0.254022 26 6 0 5.120581 -0.540731 1.252550 27 6 0 4.028798 -0.250312 -0.875044 28 6 0 6.331266 -0.193745 0.685557 29 6 0 5.234923 0.097352 -1.453367 30 6 0 6.394924 0.127957 -0.674328 31 6 0 7.643814 0.485035 -1.264965 32 1 0 -1.519383 -1.987159 1.024904 33 1 0 -0.332472 1.112528 1.137385 34 1 0 -1.699289 0.378647 1.995721 35 1 0 -0.097709 -2.051117 -1.674392 36 1 0 -1.754209 -2.608768 -1.389384 37 1 0 -0.395088 -3.448612 -0.632413 38 1 0 -1.020623 1.253170 -1.304466 39 1 0 -2.679148 0.062830 -2.540884 40 1 0 -5.972219 -1.247830 0.898226 41 1 0 -5.068749 -0.268234 -3.174901 42 1 0 -3.646979 1.972238 2.349097 43 1 0 3.070682 -1.162181 3.224193 44 1 0 -3.088517 4.355637 -1.008767 45 1 0 5.089007 -0.794025 2.302690 46 1 0 3.126125 -0.275728 -1.466820 47 1 0 7.228934 -0.172605 1.286125 48 1 0 5.285631 0.346036 -2.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522101 4.239977 6.279266 0.000000 5 N 4.942337 3.366752 6.041700 2.975198 0.000000 6 N 2.557715 5.334873 8.665462 3.075119 4.852505 7 N 5.854577 4.486241 6.287090 2.842119 1.350110 8 N 7.009106 4.506519 5.881877 4.799369 2.183729 9 N 9.329629 12.816812 15.680992 9.467118 11.204542 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384486 3.809190 12 C 3.544997 2.882661 6.362341 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823170 14 C 3.953962 4.148032 6.361331 2.803683 4.993016 15 C 1.743805 4.156432 7.804039 2.978349 4.288662 16 C 5.208517 1.352435 3.580241 3.719489 3.281721 17 C 6.196503 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248163 9.919724 4.310853 5.658353 19 C 6.518449 2.334353 2.339794 4.850028 4.315246 20 C 7.350028 4.101380 2.349859 4.126920 4.586538 21 C 5.786241 3.394203 5.781247 4.212376 1.339189 22 C 1.710787 5.992988 10.103443 5.031233 5.788248 23 C 7.460359 3.584035 1.339761 4.976881 4.848879 24 C 3.972098 7.621297 11.064237 5.107909 6.655893 25 C 6.973536 4.993370 6.160702 4.057590 2.083716 26 C 4.694501 8.699797 12.364146 6.454751 7.741194 27 C 4.962213 8.051399 10.994303 4.856201 6.813985 28 C 6.065376 9.971513 13.457531 7.380581 8.789968 29 C 6.276755 9.409226 12.205225 6.025989 7.982441 30 C 6.749416 10.294718 13.389485 7.200027 8.901717 31 C 8.172471 11.682677 14.641544 8.428040 10.155263 32 H 2.789561 2.395099 6.057114 3.295463 4.034118 33 H 3.240574 3.871197 7.397572 2.523566 2.072565 34 H 3.183488 2.296040 6.430381 3.339085 2.055231 35 H 4.384616 4.979913 6.916339 2.506291 5.178960 36 H 4.821520 3.970776 5.429567 3.086544 5.112262 37 H 3.909511 4.675125 7.043734 3.828527 5.900425 38 H 5.132731 4.527244 6.306943 0.971598 2.521956 39 H 6.389901 4.478686 4.486872 2.328356 3.895424 40 H 6.936099 2.573928 2.602825 5.817371 4.982292 41 H 8.297624 5.180735 2.588621 4.749472 5.411934 42 H 5.647362 2.983569 5.846418 4.863021 2.123997 43 H 2.443170 6.796137 11.060209 6.060583 6.583550 44 H 7.927242 5.987043 6.570661 4.656487 3.121264 45 H 4.424295 8.665498 12.604118 6.933544 7.927306 46 H 4.889414 7.439682 10.073851 3.961019 6.203983 47 H 6.763421 10.822323 14.447698 8.406654 9.668248 48 H 7.096962 9.889629 12.319913 6.203498 8.333867 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022591 2.251759 0.000000 9 N 7.588300 10.907427 12.993774 0.000000 10 C 3.203605 2.955887 4.401567 10.335908 0.000000 11 C 2.479068 4.452977 5.824480 10.007228 1.553615 12 C 3.571685 2.419928 3.593915 10.417882 1.543447 13 C 4.634503 3.282764 4.147007 11.753359 1.526402 14 C 2.980107 5.376520 6.881288 10.009047 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525775 16 C 5.503391 4.074000 4.243041 12.870096 2.558148 17 C 5.433195 3.603212 4.520616 12.107352 2.540244 18 C 1.375602 6.059655 7.810448 6.845168 4.387782 19 C 6.825221 4.961067 4.703911 14.153541 3.846276 20 C 6.768045 4.570373 4.956948 13.451843 3.829383 21 C 6.077098 2.197287 1.320604 12.465412 3.520355 22 C 2.309027 6.450718 7.899288 7.753629 4.738973 23 C 7.344331 5.143726 5.022607 14.391903 4.310510 24 C 2.447715 6.828988 8.740630 5.378871 5.501713 25 C 6.504360 1.320374 1.351967 12.056253 4.057657 26 C 3.733669 7.964319 9.783062 4.820105 6.772570 27 C 2.818810 6.726141 8.820986 4.821161 5.583856 28 C 4.864076 8.859506 10.766887 3.501709 7.874920 29 C 4.200173 7.760717 9.897578 3.502326 6.875013 30 C 5.054680 8.772023 10.823407 2.586346 7.923617 31 C 6.447317 9.923552 12.000350 1.159432 9.242823 32 H 3.318513 4.918137 5.905810 10.903842 2.133096 33 H 3.009286 2.714332 4.196647 9.447884 2.149971 34 H 3.970116 3.295146 3.911263 11.019838 2.194021 35 H 2.724923 5.315167 7.083205 9.201413 2.808495 36 H 4.012179 5.451104 6.766312 10.954643 2.749903 37 H 3.220523 6.383691 7.831299 10.052187 3.485320 38 H 3.785400 2.023708 4.124755 9.701143 1.926958 39 H 5.190214 3.553061 4.895181 11.388051 2.706831 40 H 7.567109 5.763453 5.184500 15.004702 4.704684 41 H 7.498284 5.178855 5.597471 13.841109 4.699171 42 H 6.380134 3.221573 2.148081 13.023974 3.914670 43 H 3.348277 7.279879 8.623244 7.724594 5.746876 44 H 7.235155 2.096529 2.143890 12.302888 4.891475 45 H 4.094130 8.310487 9.963927 5.620194 7.047791 46 H 2.436317 6.033390 8.186779 5.638310 4.822949 47 H 5.827646 9.778980 11.618061 3.482617 8.843530 48 H 4.826863 7.952600 10.154599 3.483841 7.215691 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394550 5.859306 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792898 2.523497 3.431468 5.994565 5.374467 22 C 3.902165 4.470806 6.135977 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159034 6.496034 24 C 4.918521 5.535125 6.990658 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491246 6.155766 26 C 6.147305 6.638931 8.275036 6.577960 4.716045 27 C 5.190249 5.836611 7.009421 5.292755 4.106865 28 C 7.333152 7.781363 9.375354 7.636073 5.959617 29 C 6.548329 7.106776 8.274735 6.556231 5.488582 30 C 7.509685 7.990281 9.379768 7.630764 6.286761 31 C 8.881305 9.318997 10.677041 8.928590 7.695301 32 H 1.090549 2.804209 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715432 1.085561 2.893358 4.193994 3.011095 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217276 2.426270 2.679707 3.753730 3.735307 39 H 3.714895 3.897702 2.124624 3.555820 4.884034 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322378 6.973639 42 H 4.943570 2.859407 3.756033 6.230382 5.513559 43 H 4.933836 5.327192 7.129317 5.814305 3.485492 44 H 6.436400 4.443111 4.781297 7.211871 7.010413 45 H 6.334663 6.777458 8.535779 6.905214 4.843904 46 H 4.534674 5.273789 6.173962 4.508197 3.698186 47 H 8.271244 8.664124 10.352609 8.618364 6.853760 48 H 7.007784 7.566775 8.529133 6.864895 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742693 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080271 2.420736 0.000000 21 C 3.408043 4.183934 6.830069 4.136326 4.805883 22 C 6.629359 7.218010 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712992 1.466531 9.227956 9.081445 25 C 4.524543 4.140076 7.341906 5.119411 4.771195 26 C 9.088653 9.062316 2.503127 10.449564 10.429619 27 C 8.083617 7.493245 2.473753 9.371953 8.858392 28 C 10.279475 10.050055 3.768673 11.630494 11.427490 29 C 9.398933 8.655117 3.749947 10.668681 10.007294 30 C 10.423456 9.872601 4.258852 11.734938 11.240869 31 C 11.765865 11.086591 5.685746 13.061320 12.442748 32 H 2.761965 3.826880 4.305870 3.979018 4.792617 33 H 4.117499 4.453789 3.623423 5.440114 5.704457 34 H 2.948089 4.201562 4.643222 4.234828 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389062 2.933425 5.317397 4.164089 3.785490 37 H 4.564714 4.566465 4.301985 5.517953 5.515590 38 H 3.951068 2.847706 4.891044 4.997440 4.156181 39 H 3.342784 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348689 4.695145 7.058889 4.013357 5.210055 43 H 7.541533 8.249667 2.209994 8.886759 9.511147 44 H 5.392499 4.653831 8.080509 5.858781 5.166827 45 H 9.207559 9.450930 2.733346 10.575027 10.795975 46 H 7.326683 6.542231 2.658615 8.566896 7.892377 47 H 11.205716 11.074147 4.641507 12.567278 12.451736 48 H 9.739400 8.740319 4.614599 10.950964 10.054627 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886281 2.532456 9.735854 0.000000 25 C 2.086434 7.654706 5.205128 8.112676 0.000000 26 C 8.909285 3.020017 11.032709 1.398887 9.208992 27 C 8.119666 3.764362 9.686131 1.398585 8.008358 28 C 9.988958 4.399599 12.127850 2.417356 10.085503 29 C 9.289145 4.943650 10.911640 2.417915 8.997983 30 C 10.165468 5.203435 12.077612 2.792527 9.993182 31 C 11.419143 6.606939 13.342032 4.219440 11.104232 32 H 4.767977 4.222393 4.826355 5.677431 5.908834 33 H 3.239565 3.778677 6.088963 4.650608 3.879576 34 H 2.642878 4.400804 5.188585 5.927330 4.126346 35 H 6.314422 4.843177 5.707566 4.821363 6.492527 36 H 5.973641 5.788564 4.300932 6.341782 6.424283 37 H 6.864325 4.693497 5.911396 5.330637 7.509960 38 H 3.744678 5.588620 5.044690 5.591327 3.222820 39 H 4.670506 7.182329 3.363508 7.316379 4.219311 40 H 4.586927 8.499822 2.156208 9.956161 5.816191 41 H 5.637991 9.353353 2.136689 9.739554 5.280768 42 H 1.077129 6.817869 4.894069 8.228493 3.142867 43 H 7.506550 1.076265 9.766451 2.938547 8.438340 44 H 3.127194 8.502543 5.730906 8.723105 1.077017 45 H 9.006319 2.722200 11.278173 2.156295 9.524865 46 H 7.535421 4.024991 8.783408 2.139035 7.321165 47 H 10.824871 5.058445 13.115064 3.397051 10.979383 48 H 9.656387 5.881786 11.060933 3.397835 9.151018 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366443 33 H 5.699326 4.992782 6.805579 6.224023 7.036302 34 H 6.921574 6.438001 8.156836 7.749751 8.526916 35 H 6.170802 4.572736 7.095837 5.753411 6.921183 36 H 7.649793 6.266581 8.689800 7.495009 8.626085 37 H 6.513943 5.464316 7.587822 6.704092 7.674494 38 H 6.889905 5.285973 7.752679 6.363171 7.526853 39 H 8.694262 6.918787 9.574096 7.988517 9.264289 40 H 11.120959 10.205873 12.350387 11.529940 12.542405 41 H 11.113011 9.383763 12.036155 10.452894 11.739916 42 H 9.186269 8.616981 10.345251 9.841855 10.648112 43 H 2.911299 4.307346 4.244284 5.305651 5.283324 44 H 9.822284 8.478727 10.597166 9.360038 10.388492 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353812 3.321064 0.000000 34 H 9.896311 2.563569 1.772995 0.000000 35 H 8.156646 3.051466 4.239086 4.683859 0.000000 36 H 9.894946 2.504062 4.717408 4.515152 1.770931 37 H 8.972048 2.479231 4.892863 4.822442 1.768374 38 H 8.698509 4.021748 2.540860 3.480893 3.450641 39 H 10.410080 4.273448 4.487585 4.651951 3.447232 40 H 13.895271 4.515573 6.118433 4.701898 6.463241 41 H 12.877287 5.761168 6.552452 6.205404 5.490121 42 H 11.948022 4.685826 3.632259 2.541240 6.706203 43 H 6.616600 5.156177 4.594619 5.161000 5.901275 44 H 11.411842 6.843176 4.766499 5.174297 7.101724 45 H 4.570689 6.835725 5.863900 6.895677 6.655786 46 H 4.585742 5.542421 4.546541 5.975117 3.686217 47 H 2.666959 8.938339 7.671281 8.973326 8.122387 48 H 2.667270 8.012595 6.738446 8.308622 5.950976 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052688 4.603197 2.386701 0.000000 40 H 4.987676 6.187947 5.968681 4.938585 0.000000 41 H 4.433096 6.198561 4.711742 2.494348 4.285583 42 H 6.208416 6.989264 4.556679 5.338019 4.228546 43 H 6.830614 5.666810 6.563646 8.233912 9.337640 44 H 7.101281 8.264534 3.740178 4.576370 6.584163 45 H 7.984630 6.762911 7.384455 9.194490 11.159264 46 H 5.409874 4.812729 4.422601 5.913495 9.450834 47 H 9.684529 8.516967 8.763515 10.624100 13.250547 48 H 7.715665 7.083142 6.483010 7.969899 11.868081 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392203 7.464405 0.000000 44 H 5.476645 4.155445 9.289779 0.000000 45 H 11.552509 9.163614 2.249076 10.215512 0.000000 46 H 8.370994 8.092559 4.774357 7.764092 4.281443 47 H 13.082159 11.136236 4.693232 11.498752 2.449256 48 H 10.394290 10.294842 6.323546 9.404121 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898406 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249446644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851237766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3313 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000700 -0.000003398 -0.000002050 2 9 0.000000428 -0.000003539 -0.000000921 3 9 0.000000189 -0.000000187 -0.000000687 4 8 -0.000000217 0.000001373 0.000000596 5 7 -0.000000859 -0.000001755 0.000003042 6 7 0.000000295 0.000000150 -0.000001433 7 7 -0.000000743 -0.000000197 0.000003989 8 7 -0.000001063 -0.000002433 0.000005350 9 7 -0.000000471 0.000005171 0.000000626 10 6 0.000000027 -0.000000320 -0.000000014 11 6 0.000000478 -0.000000668 -0.000001963 12 6 -0.000000172 -0.000001936 0.000001339 13 6 0.000000075 -0.000000303 -0.000000140 14 6 0.000000723 0.000001017 -0.000003201 15 6 0.000000516 -0.000001058 -0.000001765 16 6 0.000000230 -0.000001877 -0.000000674 17 6 -0.000000062 0.000001340 0.000000081 18 6 0.000000324 -0.000000674 -0.000001390 19 6 0.000000307 -0.000001908 -0.000000834 20 6 -0.000000071 0.000001411 -0.000000101 21 6 -0.000000775 -0.000003010 0.000003680 22 6 0.000000460 -0.000002368 -0.000001561 23 6 0.000000119 -0.000000248 -0.000000460 24 6 0.000000217 0.000000666 -0.000000944 25 6 -0.000001262 -0.000000737 0.000005221 26 6 0.000000226 -0.000000132 -0.000000959 27 6 -0.000000043 0.000002585 -0.000000445 28 6 0.000000051 0.000001122 -0.000000495 29 6 -0.000000230 0.000003673 -0.000000142 30 6 -0.000000171 0.000002985 -0.000000121 31 6 -0.000000084 0.000004289 0.000000158 32 1 0.000000662 -0.000001872 -0.000002466 33 1 -0.000000299 -0.000001687 0.000001696 34 1 -0.000000039 -0.000003254 0.000000767 35 1 0.000000502 0.000002248 -0.000002644 36 1 0.000000721 0.000001325 -0.000003312 37 1 0.000001046 0.000000731 -0.000004561 38 1 -0.000000559 0.000001474 0.000001901 39 1 -0.000000208 0.000002628 0.000000398 40 1 0.000000451 -0.000003177 -0.000001167 41 1 -0.000000167 0.000002702 0.000000116 42 1 -0.000000485 -0.000004377 0.000003013 43 1 0.000000564 -0.000003407 -0.000001666 44 1 -0.000001522 0.000000408 0.000006292 45 1 0.000000397 -0.000001511 -0.000001321 46 1 -0.000000041 0.000003005 -0.000000464 47 1 0.000000142 0.000000588 -0.000000600 48 1 -0.000000308 0.000005143 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000001891 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 0.000000032 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 4.27D-11 DEPred=-2.88D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.40062660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 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D102 0.00888 -0.00000 0.00000 0.00000 0.00000 0.00888 D103 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D121 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.241137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570492 2.601826 2 9 0 -3.556458 -0.945763 1.733655 3 9 0 -6.924671 -0.955662 -1.506397 4 8 0 -0.782366 0.315553 -1.214377 5 7 0 -2.183197 1.986170 0.810103 6 7 0 1.563178 -1.044154 0.236815 7 7 0 -1.974627 2.727574 -0.298777 8 7 0 -3.796988 3.457331 0.804342 9 7 0 8.658708 0.774854 -1.744838 10 6 0 -1.502786 -0.184658 -0.115625 11 6 0 -0.864155 -1.546697 0.272603 12 6 0 -1.375824 0.813213 1.054998 13 6 0 -2.968340 -0.395537 -0.486549 14 6 0 -0.773670 -2.474244 -0.935793 15 6 0 0.491475 -1.365338 0.888594 16 6 0 -3.929329 -0.768460 0.445784 17 6 0 -3.407581 -0.220033 -1.795906 18 6 0 2.655858 -0.935367 1.065367 19 6 0 -5.260856 -0.963162 0.138686 20 6 0 -4.734907 -0.405258 -2.157415 21 6 0 -3.278577 2.424590 1.443631 22 6 0 2.396178 -1.184049 2.385802 23 6 0 -5.638400 -0.773939 -1.178612 24 6 0 3.952388 -0.572936 0.483675 25 6 0 -2.967418 3.596913 -0.254027 26 6 0 5.120588 -0.540761 1.252541 27 6 0 4.028790 -0.250283 -0.875037 28 6 0 6.331273 -0.193777 0.685545 29 6 0 5.234915 0.097378 -1.453363 30 6 0 6.394923 0.127954 -0.674334 31 6 0 7.643813 0.485028 -1.264974 32 1 0 -1.519382 -1.987154 1.024914 33 1 0 -0.332477 1.112532 1.137391 34 1 0 -1.699296 0.378651 1.995724 35 1 0 -0.097708 -2.051121 -1.674382 36 1 0 -1.754208 -2.608773 -1.389371 37 1 0 -0.395085 -3.448613 -0.632398 38 1 0 -1.020621 1.253169 -1.304464 39 1 0 -2.679140 0.062830 -2.540884 40 1 0 -5.972219 -1.247835 0.898217 41 1 0 -5.068739 -0.268237 -3.174906 42 1 0 -3.646992 1.972235 2.349088 43 1 0 3.070683 -1.162155 3.224199 44 1 0 -3.088518 4.355636 -1.008772 45 1 0 5.089021 -0.794080 2.302676 46 1 0 3.126111 -0.275676 -1.466806 47 1 0 7.228947 -0.172662 1.286105 48 1 0 5.285616 0.346084 -2.503496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522096 4.239976 6.279265 0.000000 5 N 4.942334 3.366753 6.041698 2.975199 0.000000 6 N 2.557715 5.334874 8.665460 3.075116 4.852510 7 N 5.854571 4.486243 6.287091 2.842121 1.350110 8 N 7.009103 4.506520 5.881873 4.799369 2.183728 9 N 9.329629 12.816814 15.680983 9.467113 11.204550 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121585 6.343817 2.384486 3.809190 12 C 3.544993 2.882662 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823169 14 C 3.953964 4.148026 6.361328 2.803685 4.993016 15 C 1.743805 4.156432 7.804039 2.978347 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281721 17 C 6.196504 3.606473 3.604841 2.741676 3.627358 18 C 2.533882 6.248166 9.919723 4.310848 5.658356 19 C 6.518453 2.334353 2.339793 4.850028 4.315245 20 C 7.350030 4.101380 2.349859 4.126920 4.586536 21 C 5.786239 3.394202 5.781242 4.212376 1.339189 22 C 1.710787 5.992992 10.103445 5.031227 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621300 11.064233 5.107904 6.655898 25 C 6.973532 4.993372 6.160700 4.057591 2.083715 26 C 4.694501 8.699806 12.364148 6.454752 7.741215 27 C 4.962212 8.051394 10.994293 4.856186 6.813971 28 C 6.065377 9.971521 13.457530 7.380581 8.789988 29 C 6.276754 9.409222 12.205213 6.025976 7.982431 30 C 6.749416 10.294720 13.389478 7.200022 8.901722 31 C 8.172472 11.682679 14.641536 8.428035 10.155269 32 H 2.789562 2.395096 6.057116 3.295463 4.034117 33 H 3.240567 3.871196 7.397571 2.523567 2.072565 34 H 3.183488 2.296040 6.430379 3.339085 2.055231 35 H 4.384617 4.979908 6.916333 2.506293 5.178962 36 H 4.821522 3.970768 5.429563 3.086549 5.112262 37 H 3.909515 4.675120 7.043732 3.828529 5.900425 38 H 5.132726 4.527244 6.306942 0.971598 2.521957 39 H 6.389900 4.478686 4.486872 2.328356 3.895421 40 H 6.936104 2.573928 2.602825 5.817371 4.982292 41 H 8.297626 5.180735 2.588621 4.749472 5.411931 42 H 5.647362 2.983567 5.846412 4.863020 2.123997 43 H 2.443171 6.796142 11.060211 6.060575 6.583545 44 H 7.927236 5.987045 6.570661 4.656488 3.121263 45 H 4.424296 8.665512 12.604124 6.933551 7.927340 46 H 4.889412 7.439671 10.073836 3.960993 6.203952 47 H 6.763422 10.822335 14.447700 8.406658 9.668277 48 H 7.096961 9.889620 12.319897 6.203480 8.333846 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022595 2.251759 0.000000 9 N 7.588299 10.907429 12.993782 0.000000 10 C 3.203605 2.955888 4.401567 10.335906 0.000000 11 C 2.479067 4.452979 5.824479 10.007227 1.553616 12 C 3.571690 2.419928 3.593915 10.417888 1.543447 13 C 4.634502 3.282766 4.147006 11.753355 1.526401 14 C 2.980105 5.376523 6.881287 10.009043 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525774 16 C 5.503391 4.074002 4.243040 12.870095 2.558147 17 C 5.433192 3.603213 4.520612 12.107343 2.540244 18 C 1.375602 6.059654 7.810451 6.845168 4.387781 19 C 6.825220 4.961070 4.703910 14.153538 3.846275 20 C 6.768042 4.570374 4.956944 13.451833 3.829383 21 C 6.077103 2.197288 1.320604 12.465422 3.520354 22 C 2.309027 6.450713 7.899287 7.753629 4.738971 23 C 7.344329 5.143728 5.022604 14.391896 4.310510 24 C 2.447715 6.828989 8.740635 5.378872 5.501712 25 C 6.504363 1.320374 1.351967 12.056257 4.057658 26 C 3.733667 7.964338 9.783087 4.820105 6.772575 27 C 2.818810 6.726122 8.820971 4.821162 5.583847 28 C 4.864075 8.859523 10.766911 3.501709 7.874924 29 C 4.200173 7.760701 9.897565 3.502327 6.875005 30 C 5.054679 8.772025 10.823414 2.586346 7.923615 31 C 6.447316 9.923554 12.000357 1.159432 9.242821 32 H 3.318513 4.918137 5.905807 10.903841 2.133096 33 H 3.009292 2.714332 4.196647 9.447893 2.149971 34 H 3.970122 3.295145 3.911263 11.019847 2.194021 35 H 2.724922 5.315170 7.083205 9.201409 2.808495 36 H 4.012177 5.451108 6.766310 10.954639 2.749904 37 H 3.220520 6.383694 7.831298 10.052182 3.485320 38 H 3.785399 2.023711 4.124756 9.701140 1.926958 39 H 5.190211 3.553061 4.895177 11.388040 2.706831 40 H 7.567109 5.763455 5.184499 15.004700 4.704684 41 H 7.498281 5.178854 5.597466 13.841096 4.699171 42 H 6.380139 3.221573 2.148080 13.023986 3.914668 43 H 3.348277 7.279870 8.623240 7.724595 5.746873 44 H 7.235157 2.096529 2.143890 12.302891 4.891476 45 H 4.094128 8.310519 9.963968 5.620195 7.047801 46 H 2.436318 6.033352 8.186744 5.638310 4.822931 47 H 5.827645 9.779007 11.618097 3.482617 8.843537 48 H 4.826863 7.952572 10.154573 3.483842 7.215679 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167166 3.064837 1.389899 3.844040 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437277 4.369052 2.443102 4.855174 5.814931 20 C 4.710689 4.804967 2.431594 4.632975 6.124948 21 C 4.792897 2.523497 3.431466 5.994563 5.374468 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784126 5.159031 6.496034 24 C 4.918520 5.535130 6.990656 5.288240 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638949 8.275040 6.577951 4.716045 27 C 5.190248 5.836601 7.009411 5.292760 4.106865 28 C 7.333150 7.781379 9.375356 7.636064 5.959616 29 C 6.548327 7.106769 8.274725 6.556234 5.488581 30 C 7.509684 7.990286 9.379765 7.630761 6.286760 31 C 8.881304 9.319003 10.677037 8.928586 7.695300 32 H 1.090549 2.804206 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623097 34 H 2.715432 1.085561 2.893357 4.193994 3.011098 35 H 2.152355 4.157825 3.520288 1.086954 2.717771 36 H 2.163876 4.222335 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714897 3.897701 2.124624 3.555823 4.884033 40 H 5.154903 5.039776 3.415740 5.647352 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756029 6.230378 5.513561 43 H 4.933836 5.327189 7.129316 5.814307 3.485492 44 H 6.436401 4.443110 4.781298 7.211873 7.010413 45 H 6.334661 6.777486 8.535788 6.905199 4.843903 46 H 4.534673 5.273766 6.173946 4.508211 3.698186 47 H 8.271242 8.664147 10.352614 8.618351 6.853760 48 H 7.007783 7.566761 8.529119 6.864902 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742690 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408041 4.183930 6.830074 4.136323 4.805878 22 C 6.629361 7.218008 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884233 7.712987 1.466531 9.227955 9.081440 25 C 4.524544 4.140074 7.341907 5.119411 4.771193 26 C 9.088659 9.062316 2.503127 10.449569 10.429619 27 C 8.083609 7.493233 2.473752 9.371945 8.858380 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398926 8.655104 3.749947 10.668673 10.007281 30 C 10.423454 9.872594 4.258852 11.734936 11.240861 31 C 11.765863 11.086583 5.685746 13.061317 12.442739 32 H 2.761965 3.826883 4.305870 3.979018 4.792621 33 H 4.117499 4.453788 3.623427 5.440114 5.704457 34 H 2.948088 4.201561 4.643229 4.234827 5.203653 35 H 4.563074 3.784562 4.041442 5.579334 4.944269 36 H 3.389056 2.933427 5.317396 4.164082 3.785490 37 H 4.564710 4.566466 4.301983 5.517950 5.515591 38 H 3.951068 2.847704 4.891040 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348685 4.695139 7.058896 4.013352 5.210049 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392501 4.653830 8.080509 5.858782 5.166826 45 H 9.207570 9.450934 2.733346 10.575036 10.795978 46 H 7.326669 6.542213 2.658614 8.566882 7.892360 47 H 11.205724 11.074149 4.641507 12.567284 12.451736 48 H 9.739388 8.740301 4.614599 10.950951 10.054609 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761880 8.799300 0.000000 24 C 7.886287 2.532456 9.735851 0.000000 25 C 2.086434 7.654702 5.205127 8.112678 0.000000 26 C 8.909310 3.020018 11.032711 1.398887 9.209014 27 C 8.119654 3.764361 9.686121 1.398585 8.008339 28 C 9.988982 4.399600 12.127849 2.417356 10.085523 29 C 9.289135 4.943650 10.911629 2.417915 8.997967 30 C 10.165477 5.203435 12.077606 2.792527 9.993186 31 C 11.419153 6.606939 13.342025 4.219440 11.104236 32 H 4.767974 4.222394 4.826357 5.677431 5.908833 33 H 3.239566 3.778673 6.088962 4.650614 3.879576 34 H 2.642877 4.400807 5.188584 5.927338 4.126345 35 H 6.314421 4.843178 5.707560 4.821360 6.492529 36 H 5.973638 5.788565 4.300928 6.341780 6.424284 37 H 6.864323 4.693499 5.911394 5.330634 7.509960 38 H 3.744679 5.588614 5.044689 5.591324 3.222821 39 H 4.670502 7.182325 3.363508 7.316373 4.219308 40 H 4.586925 8.499826 2.156208 9.956161 5.816191 41 H 5.637985 9.353351 2.136689 9.739547 5.280764 42 H 1.077129 6.817873 4.894062 8.228501 3.142867 43 H 7.506548 1.076265 9.766452 2.938547 8.438332 44 H 3.127194 8.502538 5.730906 8.723106 1.077017 45 H 9.006359 2.722203 11.278179 2.156294 9.524902 46 H 7.535391 4.024989 8.783392 2.139035 7.321126 47 H 10.824906 5.058447 13.115067 3.397051 10.979415 48 H 9.656366 5.881785 11.060918 3.397835 9.150987 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490505 8.366442 33 H 5.699347 4.992773 6.805598 6.224018 7.036309 34 H 6.921594 6.437996 8.156855 7.749748 8.526924 35 H 6.170793 4.572741 7.095828 5.753414 6.921179 36 H 7.649784 6.266585 8.689792 7.495011 8.626082 37 H 6.513928 5.464326 7.587808 6.704098 7.674490 38 H 6.889913 5.285955 7.752685 6.363155 7.526849 39 H 8.694260 6.918772 9.574092 7.988502 9.264279 40 H 11.120965 10.205867 12.350391 11.529934 12.542404 41 H 11.113008 9.383750 12.036150 10.452878 11.739905 42 H 9.186296 8.616972 10.345277 9.841849 10.648122 43 H 2.911302 4.307345 4.244286 5.305649 5.283324 44 H 9.822305 8.478706 10.597185 9.360019 10.388494 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353820 3.321061 0.000000 34 H 9.896320 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239090 4.683860 0.000000 36 H 9.894942 2.504062 4.717410 4.515151 1.770931 37 H 8.972043 2.479232 4.892864 4.822441 1.768374 38 H 8.698506 4.021748 2.540861 3.480893 3.450643 39 H 10.410070 4.273451 4.487584 4.651950 3.447231 40 H 13.895270 4.515573 6.118433 4.701898 6.463235 41 H 12.877275 5.761172 6.552451 6.205403 5.490118 42 H 11.948033 4.685822 3.632260 2.541239 6.706200 43 H 6.616601 5.156179 4.594613 5.161002 5.901276 44 H 11.411844 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835722 5.863932 6.895707 6.655772 46 H 4.585742 5.542422 4.546515 5.975100 3.686232 47 H 2.666960 8.938337 7.671308 8.973351 8.122374 48 H 2.667270 8.012595 6.738432 8.308612 5.950984 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931915 4.790586 0.000000 39 H 3.052694 4.603201 2.386698 0.000000 40 H 4.987668 6.187942 5.968680 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208410 6.989260 4.556679 5.338014 4.228541 43 H 6.830616 5.666814 6.563638 8.233908 9.337644 44 H 7.101284 8.264536 3.740179 4.576368 6.584165 45 H 7.984617 6.762886 7.384470 9.194492 11.159275 46 H 5.409885 4.812753 4.422568 5.913474 9.450822 47 H 9.684518 8.516946 8.763527 10.624099 13.250555 48 H 7.715671 7.083156 6.482986 7.969879 11.868070 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392201 7.464408 0.000000 44 H 5.476643 4.155445 9.289770 0.000000 45 H 11.552511 9.163655 2.249083 10.215548 0.000000 46 H 8.370976 8.092533 4.774353 7.764050 4.281443 47 H 13.082157 11.136272 4.693236 11.498784 2.449257 48 H 10.394270 10.294825 6.323544 9.404086 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251391949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853182999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3333. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1506 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3333. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3140 617. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000003314 -0.000002054 2 9 0.000000369 -0.000003550 -0.000000861 3 9 0.000000187 -0.000000200 -0.000000670 4 8 -0.000000245 0.000001464 0.000000644 5 7 -0.000000360 -0.000001938 0.000002873 6 7 0.000000394 0.000000195 -0.000001334 7 7 -0.000001153 -0.000000226 0.000003971 8 7 -0.000001148 -0.000002263 0.000004944 9 7 -0.000000406 0.000005209 0.000000581 10 6 0.000000062 -0.000000350 -0.000000042 11 6 0.000000510 -0.000000667 -0.000001900 12 6 -0.000000223 -0.000001889 0.000001396 13 6 0.000000098 -0.000000260 -0.000000257 14 6 0.000000705 0.000001012 -0.000003187 15 6 0.000000482 -0.000001065 -0.000001792 16 6 0.000000235 -0.000001908 -0.000000557 17 6 -0.000000168 0.000001343 0.000000003 18 6 0.000000344 -0.000000548 -0.000001342 19 6 0.000000240 -0.000001914 -0.000000805 20 6 -0.000000023 0.000001406 -0.000000035 21 6 -0.000000746 -0.000003011 0.000003795 22 6 0.000000595 -0.000002536 -0.000001740 23 6 0.000000158 -0.000000187 -0.000000651 24 6 0.000000176 0.000000600 -0.000000872 25 6 -0.000001121 -0.000000577 0.000005351 26 6 0.000000154 -0.000000052 -0.000001002 27 6 -0.000000030 0.000002484 -0.000000445 28 6 0.000000067 0.000001101 -0.000000472 29 6 -0.000000225 0.000003678 -0.000000144 30 6 -0.000000161 0.000002990 -0.000000142 31 6 -0.000000187 0.000004250 0.000000242 32 1 0.000000671 -0.000001903 -0.000002475 33 1 -0.000000333 -0.000001647 0.000001682 34 1 -0.000000005 -0.000003344 0.000000781 35 1 0.000000526 0.000002269 -0.000002679 36 1 0.000000713 0.000001331 -0.000003316 37 1 0.000001044 0.000000743 -0.000004557 38 1 -0.000000515 0.000001427 0.000001951 39 1 -0.000000246 0.000002583 0.000000432 40 1 0.000000427 -0.000003184 -0.000001132 41 1 -0.000000166 0.000002690 0.000000151 42 1 -0.000000536 -0.000004455 0.000003173 43 1 0.000000570 -0.000003422 -0.000001676 44 1 -0.000001526 0.000000341 0.000006347 45 1 0.000000395 -0.000001481 -0.000001319 46 1 -0.000000028 0.000003017 -0.000000467 47 1 0.000000128 0.000000618 -0.000000608 48 1 -0.000000305 0.000005142 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000036 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 1.18D-11 DEPred=-5.24D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.86082655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07475 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12975 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00001 0.00001 -1.01275 D11 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0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D111 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000025 0.000004 NO Predicted change in Energy=-8.636487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570511 2.601814 2 9 0 -3.556454 -0.945764 1.733656 3 9 0 -6.924679 -0.955649 -1.506383 4 8 0 -0.782370 0.315552 -1.214385 5 7 0 -2.183189 1.986165 0.810105 6 7 0 1.563177 -1.044158 0.236807 7 7 0 -1.974626 2.727569 -0.298777 8 7 0 -3.796973 3.457334 0.804360 9 7 0 8.658710 0.774866 -1.744823 10 6 0 -1.502786 -0.184662 -0.115632 11 6 0 -0.864156 -1.546703 0.272591 12 6 0 -1.375817 0.813207 1.054994 13 6 0 -2.968342 -0.395536 -0.486550 14 6 0 -0.773672 -2.474244 -0.935810 15 6 0 0.491473 -1.365348 0.888582 16 6 0 -3.929330 -0.768457 0.445787 17 6 0 -3.407589 -0.220030 -1.795905 18 6 0 2.655855 -0.935374 1.065361 19 6 0 -5.260858 -0.963155 0.138693 20 6 0 -4.734916 -0.405250 -2.157409 21 6 0 -3.278561 2.424590 1.443644 22 6 0 2.396175 -1.184065 2.385794 23 6 0 -5.638406 -0.773929 -1.178603 24 6 0 3.952386 -0.572937 0.483673 25 6 0 -2.967412 3.596913 -0.254017 26 6 0 5.120576 -0.540716 1.252553 27 6 0 4.028800 -0.250325 -0.875047 28 6 0 6.331262 -0.193729 0.685562 29 6 0 5.234926 0.097339 -1.453370 30 6 0 6.394923 0.127959 -0.674327 31 6 0 7.643814 0.485038 -1.264962 32 1 0 -1.519384 -1.987162 1.024900 33 1 0 -0.332469 1.112523 1.137383 34 1 0 -1.699286 0.378642 1.995720 35 1 0 -0.097710 -2.051119 -1.674396 36 1 0 -1.754211 -2.608769 -1.389389 37 1 0 -0.395090 -3.448616 -0.632419 38 1 0 -1.020623 1.253168 -1.304468 39 1 0 -2.679149 0.062832 -2.540885 40 1 0 -5.972219 -1.247827 0.898227 41 1 0 -5.068751 -0.268227 -3.174899 42 1 0 -3.646969 1.972237 2.349104 43 1 0 3.070678 -1.162178 3.224192 44 1 0 -3.088516 4.355637 -1.008761 45 1 0 5.089000 -0.793998 2.302697 46 1 0 3.126129 -0.275753 -1.466827 47 1 0 7.228927 -0.172576 1.286133 48 1 0 5.285636 0.346012 -2.503509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431144 0.000000 3 F 8.721172 4.673638 0.000000 4 O 4.522100 4.239977 6.279265 0.000000 5 N 4.942332 3.366751 6.041698 2.975198 0.000000 6 N 2.557715 5.334872 8.665463 3.075119 4.852503 7 N 5.854573 4.486239 6.287084 2.842119 1.350110 8 N 7.009099 4.506519 5.881878 4.799371 2.183729 9 N 9.329630 12.816811 15.680993 9.467118 11.204539 10 C 3.788355 2.866478 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809189 12 C 3.544992 2.882661 6.362340 2.397899 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823169 14 C 3.953964 4.148033 6.361334 2.803683 4.993016 15 C 1.743805 4.156431 7.804039 2.978350 4.288661 16 C 5.208515 1.352435 3.580241 3.719490 3.281719 17 C 6.196502 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248161 9.919723 4.310852 5.658347 19 C 6.518447 2.334353 2.339793 4.850028 4.315244 20 C 7.350027 4.101380 2.349859 4.126920 4.586537 21 C 5.786234 3.394204 5.781250 4.212378 1.339189 22 C 1.710787 5.992984 10.103441 5.031231 5.788240 23 C 7.460357 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621295 11.064236 5.107908 6.655888 25 C 6.973532 4.993369 6.160698 4.057592 2.083716 26 C 4.694500 8.699792 12.364145 6.454746 7.741181 27 C 4.962214 8.051400 10.994306 4.856204 6.813988 28 C 6.065376 9.971508 13.457530 7.380577 8.789956 29 C 6.276755 9.409227 12.205227 6.025992 7.982444 30 C 6.749416 10.294716 13.389485 7.200027 8.901712 31 C 8.172472 11.682676 14.641545 8.428040 10.155259 32 H 2.789561 2.395099 6.057113 3.295463 4.034118 33 H 3.240570 3.871197 7.397572 2.523566 2.072565 34 H 3.183482 2.296040 6.430380 3.339084 2.055231 35 H 4.384617 4.979914 6.916342 2.506292 5.178961 36 H 4.821521 3.970778 5.429570 3.086544 5.112262 37 H 3.909514 4.675126 7.043737 3.828528 5.900425 38 H 5.132730 4.527244 6.306941 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328356 3.895423 40 H 6.936096 2.573928 2.602825 5.817372 4.982290 41 H 8.297623 5.180735 2.588621 4.749472 5.411933 42 H 5.647354 2.983572 5.846425 4.863023 2.123997 43 H 2.443170 6.796133 11.060206 6.060580 6.583540 44 H 7.927238 5.987041 6.570656 4.656488 3.121263 45 H 4.424294 8.665490 12.604115 6.933538 7.927287 46 H 4.889415 7.439686 10.073855 3.961027 6.203995 47 H 6.763421 10.822317 14.447696 8.406649 9.668232 48 H 7.096963 9.889631 12.319917 6.203504 8.333876 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588301 10.907426 12.993769 0.000000 10 C 3.203604 2.955886 4.401569 10.335907 0.000000 11 C 2.479068 4.452977 5.824481 10.007229 1.553615 12 C 3.571683 2.419928 3.593915 10.417878 1.543447 13 C 4.634503 3.282761 4.147009 11.753359 1.526402 14 C 2.980107 5.376519 6.881290 10.009049 2.538993 15 C 1.294806 4.923762 6.454156 8.844156 2.525775 16 C 5.503391 4.073996 4.243042 12.870096 2.558148 17 C 5.433196 3.603208 4.520619 12.107353 2.540244 18 C 1.375602 6.059651 7.810442 6.845168 4.387780 19 C 6.825221 4.961063 4.703912 14.153542 3.846276 20 C 6.768046 4.570369 4.956952 13.451845 3.829383 21 C 6.077096 2.197288 1.320604 12.465406 3.520357 22 C 2.309027 6.450713 7.899279 7.753629 4.738970 23 C 7.344332 5.143721 5.022609 14.391905 4.310510 24 C 2.447715 6.828985 8.740623 5.378872 5.501711 25 C 6.504359 1.320374 1.351967 12.056250 4.057658 26 C 3.733669 7.964308 9.783045 4.820106 6.772565 27 C 2.818809 6.726147 8.820990 4.821162 5.583858 28 C 4.864077 8.859496 10.766871 3.501709 7.874916 29 C 4.200173 7.760723 9.897581 3.502327 6.875015 30 C 5.054681 8.772021 10.823401 2.586346 7.923616 31 C 6.447317 9.923550 12.000344 1.159432 9.242822 32 H 3.318513 4.918135 5.905810 10.903843 2.133096 33 H 3.009283 2.714334 4.196646 9.447880 2.149971 34 H 3.970113 3.295146 3.911263 11.019834 2.194021 35 H 2.724924 5.315167 7.083208 9.201415 2.808496 36 H 4.012179 5.451103 6.766315 10.954645 2.749903 37 H 3.220525 6.383690 7.831301 10.052191 3.485320 38 H 3.785401 2.023708 4.124757 9.701144 1.926957 39 H 5.190215 3.553058 4.895185 11.388054 2.706831 40 H 7.567109 5.763448 5.184500 15.004702 4.704684 41 H 7.498285 5.178850 5.597475 13.841111 4.699171 42 H 6.380130 3.221573 2.148081 13.023966 3.914672 43 H 3.348277 7.279872 8.623232 7.724594 5.746873 44 H 7.235155 2.096529 2.143890 12.302887 4.891475 45 H 4.094131 8.310470 9.963903 5.620195 7.047784 46 H 2.436316 6.033406 8.186793 5.638310 4.822954 47 H 5.827647 9.778966 11.618040 3.482617 8.843524 48 H 4.826863 7.952613 10.154611 3.483842 7.215695 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844046 4.482839 17 C 3.536634 3.650109 1.392175 3.571941 4.870411 18 C 3.659602 4.394544 5.859304 4.258458 2.213747 19 C 4.437279 4.369052 2.443102 4.855181 5.814930 20 C 4.710689 4.804968 2.431594 4.632979 6.124949 21 C 4.792899 2.523497 3.431471 5.994568 5.374466 22 C 3.902165 4.470799 6.135974 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159036 6.496034 24 C 4.918521 5.535119 6.990657 5.288244 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147305 6.638920 8.275032 6.577965 4.716046 27 C 5.190249 5.836612 7.009423 5.292754 4.106865 28 C 7.333152 7.781353 9.375351 7.636078 5.959617 29 C 6.548329 7.106777 8.274737 6.556230 5.488582 30 C 7.509686 7.990276 9.379768 7.630766 6.286761 31 C 8.881306 9.318994 10.677041 8.928593 7.695301 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893357 4.193994 3.011092 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753730 3.735308 39 H 3.714895 3.897702 2.124624 3.555821 4.884034 40 H 5.154905 5.039776 3.415740 5.647360 6.464768 41 H 5.585544 5.718327 3.413964 5.322381 6.973640 42 H 4.943571 2.859407 3.756038 6.230385 5.513556 43 H 4.933836 5.327184 7.129314 5.814307 3.485491 44 H 6.436400 4.443111 4.781296 7.211872 7.010413 45 H 6.334664 6.777443 8.535774 6.905221 4.843905 46 H 4.534674 5.273797 6.173967 4.508192 3.698186 47 H 8.271245 8.664111 10.352605 8.618370 6.853761 48 H 7.007784 7.566781 8.529137 6.864892 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616373 6.742693 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080271 2.420736 0.000000 21 C 3.408045 4.183938 6.830062 4.136328 4.805887 22 C 6.629356 7.218008 1.368512 7.983008 8.491154 23 C 2.357884 2.380003 8.593964 1.383336 1.382129 24 C 7.884231 7.712992 1.466531 9.227955 9.081445 25 C 4.524541 4.140076 7.341901 5.119408 4.771193 26 C 9.088649 9.062314 2.503127 10.449561 10.429617 27 C 8.083618 7.493248 2.473753 9.371955 8.858395 28 C 10.279472 10.050053 3.768673 11.630491 11.427489 29 C 9.398935 8.655120 3.749947 10.668683 10.007298 30 C 10.423455 9.872602 4.258852 11.734938 11.240870 31 C 11.765865 11.086592 5.685746 13.061320 12.442750 32 H 2.761965 3.826880 4.305870 3.979017 4.792617 33 H 4.117499 4.453789 3.623417 5.440114 5.704457 34 H 2.948088 4.201562 4.643216 4.234827 5.203654 35 H 4.563081 3.784568 4.041444 5.579343 4.944276 36 H 3.389065 2.933426 5.317399 4.164092 3.785492 37 H 4.564715 4.566466 4.301989 5.517955 5.515592 38 H 3.951067 2.847705 4.891042 4.997438 4.156179 39 H 3.342784 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348694 4.695150 7.058880 4.013363 5.210062 43 H 7.541529 8.249664 2.209994 8.886755 9.511145 44 H 5.392496 4.653829 8.080506 5.858776 5.166824 45 H 9.207554 9.450926 2.733346 10.575022 10.795971 46 H 7.326688 6.542237 2.658615 8.566900 7.892382 47 H 11.205711 11.074145 4.641507 12.567274 12.451733 48 H 9.739403 8.740324 4.614600 10.950968 10.054633 21 22 23 24 25 21 C 0.000000 22 C 6.790631 0.000000 23 C 4.761888 8.799297 0.000000 24 C 7.886273 2.532456 9.735854 0.000000 25 C 2.086434 7.654699 5.205126 8.112671 0.000000 26 C 8.909268 3.020016 11.032707 1.398887 9.208979 27 C 8.119669 3.764362 9.686133 1.398585 8.008364 28 C 9.988942 4.399598 12.127848 2.417356 10.085490 29 C 9.289146 4.943651 10.911643 2.417915 8.997989 30 C 10.165461 5.203435 12.077612 2.792527 9.993179 31 C 11.419137 6.606939 13.342033 4.219441 11.104229 32 H 4.767977 4.222393 4.826355 5.677431 5.908833 33 H 3.239564 3.778669 6.088962 4.650601 3.879577 34 H 2.642878 4.400796 5.188585 5.927325 4.126346 35 H 6.314425 4.843179 5.707569 4.821365 6.492530 36 H 5.973644 5.788565 4.300935 6.341784 6.424284 37 H 6.864327 4.693502 5.911398 5.330641 7.509960 38 H 3.744680 5.588618 5.044688 5.591326 3.222821 39 H 4.670510 7.182328 3.363508 7.316379 4.219312 40 H 4.586929 8.499819 2.156208 9.956159 5.816187 41 H 5.637995 9.353352 2.136689 9.739554 5.280766 42 H 1.077129 6.817857 4.894075 8.228484 3.142867 43 H 7.506537 1.076265 9.766448 2.938547 8.438331 44 H 3.127194 8.502537 5.730901 8.723101 1.077017 45 H 9.006296 2.722199 11.278169 2.156295 9.524845 46 H 7.535433 4.024992 8.783412 2.139035 7.321181 47 H 10.824851 5.058445 13.115061 3.397051 10.979365 48 H 9.656395 5.881786 11.060938 3.397835 9.151031 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116269 8.060037 7.490505 8.366443 33 H 5.699313 4.992784 6.805567 6.224025 7.036296 34 H 6.921563 6.438002 8.156826 7.749751 8.526911 35 H 6.170807 4.572734 7.095842 5.753410 6.921185 36 H 7.649797 6.266579 8.689805 7.495008 8.626087 37 H 6.513952 5.464315 7.587831 6.704091 7.674499 38 H 6.889899 5.285978 7.752673 6.363176 7.526852 39 H 8.694260 6.918790 9.574094 7.988520 9.264290 40 H 11.120956 10.205875 12.350384 11.529942 12.542404 41 H 11.113010 9.383767 12.036154 10.452897 11.739917 42 H 9.186251 8.616981 10.345234 9.841855 10.648103 43 H 2.911298 4.307347 4.244283 5.305651 5.283324 44 H 9.822271 8.478735 10.597154 9.360046 10.388490 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353807 3.321064 0.000000 34 H 9.896307 2.563569 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683859 0.000000 36 H 9.894948 2.504063 4.717408 4.515152 1.770931 37 H 8.972053 2.479231 4.892863 4.822441 1.768374 38 H 8.698509 4.021748 2.540861 3.480893 3.450642 39 H 10.410082 4.273447 4.487584 4.651951 3.447234 40 H 13.895271 4.515573 6.118433 4.701898 6.463244 41 H 12.877290 5.761168 6.552451 6.205404 5.490125 42 H 11.948014 4.685828 3.632257 2.541240 6.706206 43 H 6.616600 5.156177 4.594611 5.160991 5.901276 44 H 11.411840 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835726 5.863882 6.895661 6.655793 46 H 4.585742 5.542420 4.546551 5.975123 3.686210 47 H 2.666960 8.938340 7.671266 8.973313 8.122393 48 H 2.667271 8.012595 6.738452 8.308625 5.950973 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052688 4.603198 2.386699 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208421 6.989266 4.556681 5.338024 4.228551 43 H 6.830616 5.666815 6.563643 8.233910 9.337636 44 H 7.101281 8.264534 3.740179 4.576370 6.584158 45 H 7.984637 6.762924 7.384445 9.194487 11.159259 46 H 5.409869 4.812721 4.422614 5.913501 9.450838 47 H 9.684535 8.516978 8.763507 10.624098 13.250543 48 H 7.715661 7.083137 6.483019 7.969905 11.868084 41 42 43 44 45 41 H 0.000000 42 H 6.128276 0.000000 43 H 10.392201 7.464391 0.000000 44 H 5.476642 4.155445 9.289771 0.000000 45 H 11.552507 9.163590 2.249074 10.215491 0.000000 46 H 8.370999 8.092568 4.774357 7.764110 4.281443 47 H 13.082158 11.136214 4.693231 11.498734 2.449256 48 H 10.394296 10.294848 6.323546 9.404137 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251461431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853252528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2436 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3371 3105. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000725 -0.000003338 -0.000002079 2 9 0.000000429 -0.000003520 -0.000000970 3 9 0.000000131 -0.000000192 -0.000000714 4 8 -0.000000195 0.000001336 0.000000580 5 7 -0.000000886 -0.000001757 0.000003210 6 7 0.000000264 0.000000163 -0.000001480 7 7 -0.000000765 -0.000000273 0.000004112 8 7 -0.000001054 -0.000002402 0.000005320 9 7 -0.000000434 0.000005202 0.000000613 10 6 -0.000000044 -0.000000330 0.000000050 11 6 0.000000496 -0.000000731 -0.000001958 12 6 -0.000000233 -0.000001884 0.000001333 13 6 0.000000026 -0.000000363 -0.000000127 14 6 0.000000696 0.000001060 -0.000003170 15 6 0.000000429 -0.000001012 -0.000001735 16 6 0.000000278 -0.000001874 -0.000000762 17 6 0.000000020 0.000001352 0.000000178 18 6 0.000000353 -0.000000642 -0.000001313 19 6 0.000000336 -0.000001896 -0.000000822 20 6 -0.000000079 0.000001414 -0.000000150 21 6 -0.000000619 -0.000003106 0.000003526 22 6 0.000000447 -0.000002450 -0.000001567 23 6 0.000000137 -0.000000270 -0.000000353 24 6 0.000000196 0.000000638 -0.000001002 25 6 -0.000001363 -0.000000602 0.000005170 26 6 0.000000297 -0.000000042 -0.000000944 27 6 -0.000000000 0.000002512 -0.000000487 28 6 0.000000108 0.000001112 -0.000000619 29 6 -0.000000166 0.000003722 -0.000000090 30 6 -0.000000156 0.000002991 -0.000000072 31 6 -0.000000241 0.000004216 0.000000224 32 1 0.000000701 -0.000001890 -0.000002489 33 1 -0.000000302 -0.000001695 0.000001681 34 1 -0.000000024 -0.000003226 0.000000757 35 1 0.000000513 0.000002253 -0.000002669 36 1 0.000000726 0.000001326 -0.000003316 37 1 0.000001049 0.000000721 -0.000004565 38 1 -0.000000543 0.000001480 0.000001889 39 1 -0.000000217 0.000002621 0.000000385 40 1 0.000000454 -0.000003172 -0.000001175 41 1 -0.000000177 0.000002699 0.000000089 42 1 -0.000000477 -0.000004357 0.000003008 43 1 0.000000574 -0.000003430 -0.000001667 44 1 -0.000001521 0.000000407 0.000006291 45 1 0.000000388 -0.000001534 -0.000001297 46 1 -0.000000058 0.000003040 -0.000000458 47 1 0.000000103 0.000000565 -0.000000619 48 1 -0.000000323 0.000005157 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001891 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 0.000000043 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= 1.46D-11 DEPred=-8.64D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.71359824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.502782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570504 2.601826 2 9 0 -3.556455 -0.945754 1.733659 3 9 0 -6.924674 -0.955660 -1.506388 4 8 0 -0.782366 0.315543 -1.214383 5 7 0 -2.183189 1.986171 0.810094 6 7 0 1.563176 -1.044156 0.236817 7 7 0 -1.974619 2.727571 -0.298790 8 7 0 -3.796975 3.457338 0.804332 9 7 0 8.658700 0.774877 -1.744833 10 6 0 -1.502785 -0.184663 -0.115628 11 6 0 -0.864156 -1.546701 0.272605 12 6 0 -1.375818 0.813213 1.054992 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773673 -2.474252 -0.935789 15 6 0 0.491473 -1.365343 0.888595 16 6 0 -3.929329 -0.768456 0.445788 17 6 0 -3.407583 -0.220041 -1.795906 18 6 0 2.655856 -0.935372 1.065368 19 6 0 -5.260857 -0.963156 0.138693 20 6 0 -4.734909 -0.405264 -2.157412 21 6 0 -3.278566 2.424597 1.443623 22 6 0 2.396178 -1.184060 2.385803 23 6 0 -5.638402 -0.773938 -1.178605 24 6 0 3.952385 -0.572936 0.483677 25 6 0 -2.967407 3.596913 -0.254040 26 6 0 5.120589 -0.540781 1.252538 27 6 0 4.028782 -0.250258 -0.875029 28 6 0 6.331272 -0.193791 0.685544 29 6 0 5.234905 0.097409 -1.453354 30 6 0 6.394917 0.127965 -0.674330 31 6 0 7.643806 0.485046 -1.264969 32 1 0 -1.519385 -1.987155 1.024917 33 1 0 -0.332470 1.112529 1.137382 34 1 0 -1.699290 0.378655 1.995719 35 1 0 -0.097711 -2.051132 -1.674378 36 1 0 -1.754211 -2.608781 -1.389367 37 1 0 -0.395090 -3.448621 -0.632391 38 1 0 -1.020619 1.253159 -1.304473 39 1 0 -2.679142 0.062817 -2.540886 40 1 0 -5.972219 -1.247823 0.898226 41 1 0 -5.068743 -0.268247 -3.174904 42 1 0 -3.646980 1.972247 2.349083 43 1 0 3.070683 -1.162168 3.224200 44 1 0 -3.088507 4.355634 -1.008787 45 1 0 5.089026 -0.794121 2.302668 46 1 0 3.126100 -0.275637 -1.466794 47 1 0 7.228949 -0.172691 1.286099 48 1 0 5.285603 0.346134 -2.503482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522102 4.239976 6.279265 0.000000 5 N 4.942341 3.366751 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665459 3.075114 4.852502 7 N 5.854580 4.486242 6.287092 2.842122 1.350110 8 N 7.009110 4.506519 5.881877 4.799370 2.183729 9 N 9.329629 12.816805 15.680980 9.467105 11.204528 10 C 3.788360 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121585 6.343817 2.384487 3.809190 12 C 3.545000 2.882660 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411195 2.823170 14 C 3.953961 4.148028 6.361330 2.803684 4.993016 15 C 1.743805 4.156430 7.804038 2.978348 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281721 17 C 6.196506 3.606473 3.604842 2.741675 3.627360 18 C 2.533882 6.248162 9.919722 4.310849 5.658351 19 C 6.518452 2.334353 2.339794 4.850027 4.315245 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786245 3.394202 5.781245 4.212377 1.339189 22 C 1.710787 5.992990 10.103444 5.031231 5.788249 23 C 7.460362 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064232 5.107902 6.655888 25 C 6.973540 4.993371 6.160703 4.057592 2.083716 26 C 4.694502 8.699804 12.364148 6.454756 7.741216 27 C 4.962211 8.051384 10.994289 4.856175 6.813945 28 C 6.065377 9.971517 13.457530 7.380582 8.789983 29 C 6.276754 9.409212 12.205209 6.025964 7.982402 30 C 6.749415 10.294712 13.389476 7.200016 8.901705 31 C 8.172471 11.682671 14.641534 8.428028 10.155250 32 H 2.789561 2.395096 6.057114 3.295463 4.034117 33 H 3.240577 3.871195 7.397572 2.523567 2.072565 34 H 3.183494 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979909 6.916336 2.506292 5.178961 36 H 4.821519 3.970773 5.429566 3.086547 5.112263 37 H 3.909508 4.675122 7.043734 3.828528 5.900426 38 H 5.132733 4.527243 6.306942 0.971598 2.521958 39 H 6.389903 4.478686 4.486872 2.328356 3.895424 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297626 5.180735 2.588621 4.749472 5.411934 42 H 5.647367 2.983567 5.846415 4.863021 2.123997 43 H 2.443171 6.796139 11.060210 6.060580 6.583549 44 H 7.927245 5.987044 6.570664 4.656489 3.121264 45 H 4.424296 8.665513 12.604125 6.933559 7.927352 46 H 4.889411 7.439658 10.073830 3.960974 6.203914 47 H 6.763423 10.822333 14.447701 8.406661 9.668279 48 H 7.096961 9.889607 12.319891 6.203463 8.333808 6 7 8 9 10 6 N 0.000000 7 N 5.198922 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588299 10.907407 12.993755 0.000000 10 C 3.203601 2.955889 4.401568 10.335899 0.000000 11 C 2.479067 4.452979 5.824480 10.007226 1.553615 12 C 3.571683 2.419928 3.593915 10.417872 1.543447 13 C 4.634500 3.282766 4.147008 11.753349 1.526401 14 C 2.980107 5.376523 6.881289 10.009048 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525774 16 C 5.503389 4.074001 4.243042 12.870088 2.558147 17 C 5.433191 3.603215 4.520617 12.107339 2.540244 18 C 1.375602 6.059651 7.810446 6.845168 4.387780 19 C 6.825218 4.961069 4.703912 14.153532 3.846275 20 C 6.768042 4.570376 4.956949 13.451830 3.829383 21 C 6.077095 2.197288 1.320604 12.465398 3.520355 22 C 2.309027 6.450717 7.899289 7.753629 4.738973 23 C 7.344328 5.143729 5.022608 14.391892 4.310509 24 C 2.447715 6.828980 8.740624 5.378871 5.501709 25 C 6.504356 1.320374 1.351967 12.056232 4.057659 26 C 3.733667 7.964341 9.783087 4.820105 6.772576 27 C 2.818810 6.726094 8.820941 4.821162 5.583836 28 C 4.864075 8.859520 10.766905 3.501709 7.874923 29 C 4.200172 7.760671 9.897532 3.502327 6.874994 30 C 5.054679 8.772007 10.823393 2.586346 7.923609 31 C 6.447316 9.923533 12.000333 1.159432 9.242814 32 H 3.318513 4.918137 5.905808 10.903841 2.133096 33 H 3.009282 2.714332 4.196647 9.447874 2.149971 34 H 3.970115 3.295145 3.911262 11.019831 2.194021 35 H 2.724924 5.315170 7.083206 9.201414 2.808495 36 H 4.012179 5.451108 6.766313 10.954644 2.749904 37 H 3.220525 6.383694 7.831300 10.052193 3.485320 38 H 3.785396 2.023711 4.124757 9.701128 1.926958 39 H 5.190210 3.553064 4.895182 11.388037 2.706832 40 H 7.567107 5.763454 5.184500 15.004694 4.704684 41 H 7.498281 5.178857 5.597472 13.841094 4.699171 42 H 6.380131 3.221573 2.148080 13.023962 3.914669 43 H 3.348277 7.279876 8.623243 7.724595 5.746875 44 H 7.235151 2.096529 2.143890 12.302864 4.891476 45 H 4.094127 8.310534 9.963982 5.620195 7.047806 46 H 2.436318 6.033310 8.186702 5.638310 4.822915 47 H 5.827644 9.779011 11.618099 3.482617 8.843538 48 H 4.826863 7.952530 10.154528 3.483842 7.215664 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167166 3.064836 1.389898 3.844042 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870410 18 C 3.659602 4.394548 5.859304 4.258456 2.213747 19 C 4.437277 4.369051 2.443102 4.855177 5.814929 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431468 5.994565 5.374467 22 C 3.902165 4.470807 6.135977 4.769226 2.429484 23 C 5.049415 5.067309 2.784126 5.159032 6.496033 24 C 4.918520 5.535121 6.990653 5.288242 3.573482 25 C 5.581917 3.463482 3.999218 6.491248 6.155766 26 C 6.147302 6.638949 8.275040 6.577949 4.716044 27 C 5.190248 5.836579 7.009403 5.292769 4.106865 28 C 7.333149 7.781375 9.375355 7.636064 5.959616 29 C 6.548327 7.106746 8.274717 6.556243 5.488581 30 C 7.509683 7.990272 9.379760 7.630765 6.286760 31 C 8.881303 9.318988 10.677031 8.928591 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623095 34 H 2.715432 1.085561 2.893358 4.193994 3.011096 35 H 2.152355 4.157824 3.520289 1.086954 2.717771 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426272 2.679706 3.753731 3.735307 39 H 3.714896 3.897703 2.124624 3.555821 4.884033 40 H 5.154903 5.039776 3.415740 5.647355 6.464767 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756032 6.230379 5.513558 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436402 4.443111 4.781300 7.211874 7.010413 45 H 6.334660 6.777495 8.535792 6.905192 4.843902 46 H 4.534673 5.273734 6.173934 4.508226 3.698186 47 H 8.271242 8.664147 10.352615 8.618348 6.853759 48 H 7.007783 7.566732 8.529107 6.864915 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183933 6.830068 4.136325 4.805882 22 C 6.629360 7.218009 1.368512 7.983012 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884229 7.712986 1.466531 9.227952 9.081440 25 C 4.524544 4.140078 7.341903 5.119412 4.771197 26 C 9.088658 9.062318 2.503127 10.449568 10.429620 27 C 8.083601 7.493227 2.473752 9.371939 8.858376 28 C 10.279478 10.050054 3.768673 11.630495 11.427489 29 C 9.398917 8.655098 3.749946 10.668666 10.007276 30 C 10.423449 9.872591 4.258851 11.734931 11.240859 31 C 11.765857 11.086579 5.685746 13.061312 12.442737 32 H 2.761964 3.826881 4.305870 3.979017 4.792618 33 H 4.117499 4.453789 3.623421 5.440114 5.704457 34 H 2.948088 4.201562 4.643223 4.234827 5.203654 35 H 4.563076 3.784563 4.041443 5.579337 4.944271 36 H 3.389060 2.933426 5.317397 4.164086 3.785490 37 H 4.564712 4.566466 4.301985 5.517952 5.515591 38 H 3.951067 2.847705 4.891041 4.997439 4.156179 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348687 4.695143 7.058889 4.013354 5.210053 43 H 7.541535 8.249666 2.209994 8.886760 9.511147 44 H 5.392501 4.653833 8.080506 5.858783 5.166830 45 H 9.207572 9.450938 2.733346 10.575038 10.795982 46 H 7.326658 6.542203 2.658614 8.566873 7.892353 47 H 11.205723 11.074151 4.641507 12.567284 12.451738 48 H 9.739377 8.740292 4.614599 10.950942 10.054602 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761883 8.799300 0.000000 24 C 7.886276 2.532456 9.735850 0.000000 25 C 2.086434 7.654706 5.205130 8.112669 0.000000 26 C 8.909309 3.020019 11.032711 1.398887 9.209016 27 C 8.119626 3.764360 9.686116 1.398585 8.008309 28 C 9.988976 4.399600 12.127849 2.417355 10.085519 29 C 9.289105 4.943649 10.911624 2.417915 8.997934 30 C 10.165457 5.203435 12.077603 2.792527 9.993166 31 C 11.419130 6.606940 13.342021 4.219440 11.104213 32 H 4.767975 4.222393 4.826355 5.677431 5.908834 33 H 3.239566 3.778677 6.088962 4.650603 3.879576 34 H 2.642877 4.400807 5.188585 5.927329 4.126345 35 H 6.314422 4.843177 5.707563 4.821363 6.492529 36 H 5.973640 5.788563 4.300931 6.341782 6.424286 37 H 6.864325 4.693496 5.911396 5.330639 7.509961 38 H 3.744680 5.588619 5.044689 5.591321 3.222822 39 H 4.670506 7.182328 3.363508 7.316373 4.219313 40 H 4.586926 8.499824 2.156208 9.956158 5.816191 41 H 5.637990 9.353353 2.136689 9.739548 5.280769 42 H 1.077129 6.817872 4.894066 8.228489 3.142866 43 H 7.506550 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730908 8.723096 1.077017 45 H 9.006370 2.722204 11.278182 2.156294 9.524918 46 H 7.535353 4.024987 8.783385 2.139035 7.321083 47 H 10.824906 5.058448 13.115068 3.397051 10.979419 48 H 9.656326 5.881784 11.060910 3.397835 9.150942 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060034 7.490506 8.366442 33 H 5.699347 4.992745 6.805593 6.223990 7.036292 34 H 6.921592 6.437976 8.156849 7.749727 8.526910 35 H 6.170790 4.572750 7.095828 5.753423 6.921183 36 H 7.649782 6.266593 8.689791 7.495019 8.626085 37 H 6.513924 5.464343 7.587807 6.704115 7.674498 38 H 6.889917 5.285937 7.752686 6.363136 7.526839 39 H 8.694263 6.918767 9.574093 7.988496 9.264277 40 H 11.120964 10.205860 12.350389 11.529927 12.542399 41 H 11.113011 9.383747 12.036151 10.452875 11.739904 42 H 9.186293 8.616945 10.345269 9.841820 10.648103 43 H 2.911304 4.307344 4.244287 5.305649 5.283324 44 H 9.822308 8.478676 10.597182 9.359985 10.388473 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353802 3.321062 0.000000 34 H 9.896305 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239087 4.683860 0.000000 36 H 9.894946 2.504062 4.717409 4.515152 1.770931 37 H 8.972053 2.479232 4.892863 4.822442 1.768374 38 H 8.698495 4.021748 2.540862 3.480894 3.450641 39 H 10.410067 4.273449 4.487585 4.651951 3.447231 40 H 13.895264 4.515571 6.118433 4.701897 6.463238 41 H 12.877274 5.761169 6.552452 6.205404 5.490120 42 H 11.948011 4.685823 3.632259 2.541239 6.706201 43 H 6.616601 5.156178 4.594617 5.161002 5.901275 44 H 11.411819 6.843177 4.766499 5.174297 7.101727 45 H 4.570690 6.835721 5.863943 6.895713 6.655765 46 H 4.585742 5.542423 4.546476 5.975072 3.686249 47 H 2.666960 8.938336 7.671309 8.973350 8.122371 48 H 2.667270 8.012596 6.738397 8.308586 5.950997 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052691 4.603199 2.386699 0.000000 40 H 4.987672 6.187945 5.968680 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208413 6.989262 4.556680 5.338018 4.228543 43 H 6.830614 5.666811 6.563644 8.233911 9.337642 44 H 7.101286 8.264537 3.740180 4.576373 6.584165 45 H 7.984611 6.762874 7.384482 9.194498 11.159276 46 H 5.409898 4.812778 4.422538 5.913464 9.450813 47 H 9.684515 8.516942 8.763532 10.624103 13.250554 48 H 7.715683 7.083179 6.482958 7.969870 11.868061 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392202 7.464407 0.000000 44 H 5.476648 4.155445 9.289776 0.000000 45 H 11.552515 9.163664 2.249086 10.215565 0.000000 46 H 8.370970 8.092498 4.774352 7.764006 4.281442 47 H 13.082160 11.136271 4.693238 11.498789 2.449257 48 H 10.394265 10.294788 6.323543 9.404037 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253754839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855545914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000624 -0.000003312 -0.000002055 2 9 0.000000348 -0.000003547 -0.000000875 3 9 0.000000212 -0.000000199 -0.000000661 4 8 -0.000000270 0.000001504 0.000000678 5 7 -0.000000462 -0.000001859 0.000002851 6 7 0.000000345 0.000000192 -0.000001362 7 7 -0.000001033 -0.000000236 0.000003896 8 7 -0.000001183 -0.000002354 0.000005073 9 7 -0.000000387 0.000005200 0.000000567 10 6 0.000000061 -0.000000315 -0.000000065 11 6 0.000000488 -0.000000597 -0.000001872 12 6 -0.000000226 -0.000001902 0.000001344 13 6 0.000000069 -0.000000251 -0.000000236 14 6 0.000000723 0.000001003 -0.000003236 15 6 0.000000529 -0.000001123 -0.000001789 16 6 0.000000217 -0.000001906 -0.000000533 17 6 -0.000000161 0.000001342 0.000000008 18 6 0.000000324 -0.000000583 -0.000001326 19 6 0.000000304 -0.000001914 -0.000000771 20 6 -0.000000032 0.000001410 -0.000000046 21 6 -0.000000789 -0.000003013 0.000003841 22 6 0.000000567 -0.000002525 -0.000001696 23 6 0.000000111 -0.000000189 -0.000000689 24 6 0.000000218 0.000000613 -0.000000850 25 6 -0.000001062 -0.000000630 0.000005318 26 6 0.000000186 -0.000000062 -0.000000960 27 6 -0.000000010 0.000002515 -0.000000541 28 6 0.000000057 0.000001119 -0.000000531 29 6 -0.000000142 0.000003671 -0.000000099 30 6 -0.000000103 0.000003014 -0.000000234 31 6 -0.000000341 0.000004226 0.000000326 32 1 0.000000692 -0.000001922 -0.000002477 33 1 -0.000000334 -0.000001642 0.000001691 34 1 0.000000005 -0.000003356 0.000000768 35 1 0.000000518 0.000002254 -0.000002657 36 1 0.000000719 0.000001333 -0.000003306 37 1 0.000001042 0.000000745 -0.000004552 38 1 -0.000000510 0.000001411 0.000001957 39 1 -0.000000243 0.000002592 0.000000428 40 1 0.000000417 -0.000003187 -0.000001137 41 1 -0.000000162 0.000002692 0.000000154 42 1 -0.000000528 -0.000004438 0.000003140 43 1 0.000000568 -0.000003408 -0.000001677 44 1 -0.000001521 0.000000354 0.000006333 45 1 0.000000389 -0.000001478 -0.000001327 46 1 -0.000000040 0.000003016 -0.000000457 47 1 0.000000128 0.000000601 -0.000000598 48 1 -0.000000320 0.000005141 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006333 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000035 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -1.59D-11 DEPred=-1.50D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.49985064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D111 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.848710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570506 2.601819 2 9 0 -3.556456 -0.945760 1.733657 3 9 0 -6.924676 -0.955653 -1.506387 4 8 0 -0.782368 0.315549 -1.214383 5 7 0 -2.183190 1.986167 0.810102 6 7 0 1.563177 -1.044157 0.236811 7 7 0 -1.974624 2.727569 -0.298781 8 7 0 -3.796976 3.457334 0.804349 9 7 0 8.658707 0.774868 -1.744828 10 6 0 -1.502786 -0.184662 -0.115630 11 6 0 -0.864156 -1.546702 0.272597 12 6 0 -1.375818 0.813209 1.054994 13 6 0 -2.968341 -0.395537 -0.486549 14 6 0 -0.773672 -2.474246 -0.935802 15 6 0 0.491474 -1.365345 0.888588 16 6 0 -3.929330 -0.768457 0.445787 17 6 0 -3.407586 -0.220034 -1.795905 18 6 0 2.655856 -0.935372 1.065364 19 6 0 -5.260858 -0.963155 0.138692 20 6 0 -4.734913 -0.405256 -2.157411 21 6 0 -3.278564 2.424592 1.443636 22 6 0 2.396176 -1.184061 2.385798 23 6 0 -5.638404 -0.773932 -1.178605 24 6 0 3.952386 -0.572936 0.483675 25 6 0 -2.967412 3.596912 -0.254025 26 6 0 5.120582 -0.540742 1.252547 27 6 0 4.028793 -0.250299 -0.875040 28 6 0 6.331266 -0.193754 0.685554 29 6 0 5.234918 0.097365 -1.453364 30 6 0 6.394921 0.127960 -0.674328 31 6 0 7.643811 0.485039 -1.264966 32 1 0 -1.519384 -1.987159 1.024907 33 1 0 -0.332470 1.112526 1.137383 34 1 0 -1.699288 0.378647 1.995720 35 1 0 -0.097709 -2.051124 -1.674389 36 1 0 -1.754210 -2.608773 -1.389380 37 1 0 -0.395090 -3.448617 -0.632408 38 1 0 -1.020621 1.253165 -1.304468 39 1 0 -2.679145 0.062826 -2.540885 40 1 0 -5.972219 -1.247825 0.898225 41 1 0 -5.068747 -0.268235 -3.174902 42 1 0 -3.646974 1.972240 2.349097 43 1 0 3.070680 -1.162171 3.224196 44 1 0 -3.088515 4.355635 -1.008771 45 1 0 5.089011 -0.794047 2.302685 46 1 0 3.126118 -0.275707 -1.466814 47 1 0 7.228937 -0.172623 1.286119 48 1 0 5.285623 0.346059 -2.503499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522100 4.239977 6.279265 0.000000 5 N 4.942334 3.366750 6.041698 2.975198 0.000000 6 N 2.557715 5.334873 8.665461 3.075118 4.852504 7 N 5.854574 4.486239 6.287086 2.842119 1.350110 8 N 7.009102 4.506517 5.881876 4.799370 2.183729 9 N 9.329630 12.816810 15.680988 9.467114 11.204537 10 C 3.788356 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809189 12 C 3.544994 2.882661 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823169 14 C 3.953963 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978349 4.288662 16 C 5.208517 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741676 3.627360 18 C 2.533882 6.248163 9.919723 4.310851 5.658349 19 C 6.518449 2.334353 2.339794 4.850028 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586537 21 C 5.786237 3.394202 5.781248 4.212377 1.339189 22 C 1.710787 5.992987 10.103443 5.031230 5.788243 23 C 7.460360 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064235 5.107906 6.655889 25 C 6.973533 4.993368 6.160698 4.057591 2.083716 26 C 4.694501 8.699798 12.364146 6.454750 7.741196 27 C 4.962213 8.051395 10.994299 4.856193 6.813972 28 C 6.065376 9.971513 13.457530 7.380579 8.789968 29 C 6.276755 9.409222 12.205220 6.025981 7.982429 30 C 6.749416 10.294716 13.389482 7.200023 8.901711 31 C 8.172472 11.682676 14.641541 8.428036 10.155257 32 H 2.789561 2.395099 6.057114 3.295463 4.034117 33 H 3.240571 3.871197 7.397572 2.523566 2.072565 34 H 3.183485 2.296040 6.430380 3.339084 2.055231 35 H 4.384616 4.979913 6.916340 2.506293 5.178961 36 H 4.821521 3.970776 5.429568 3.086545 5.112262 37 H 3.909513 4.675125 7.043735 3.828528 5.900425 38 H 5.132730 4.527243 6.306942 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328356 3.895423 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588621 4.749472 5.411933 42 H 5.647357 2.983569 5.846421 4.863022 2.123997 43 H 2.443171 6.796136 11.060208 6.060579 6.583543 44 H 7.927239 5.987041 6.570657 4.656488 3.121263 45 H 4.424295 8.665501 12.604119 6.933546 7.927314 46 H 4.889413 7.439676 10.073845 3.961006 6.203964 47 H 6.763422 10.822325 14.447698 8.406654 9.668252 48 H 7.096962 9.889623 12.319907 6.203489 8.333851 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588300 10.907421 12.993767 0.000000 10 C 3.203603 2.955886 4.401568 10.335904 0.000000 11 C 2.479068 4.452977 5.824480 10.007228 1.553616 12 C 3.571684 2.419928 3.593915 10.417877 1.543447 13 C 4.634503 3.282762 4.147008 11.753355 1.526402 14 C 2.980107 5.376520 6.881289 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844156 2.525775 16 C 5.503391 4.073997 4.243040 12.870094 2.558148 17 C 5.433194 3.603210 4.520617 12.107347 2.540244 18 C 1.375602 6.059652 7.810444 6.845168 4.387780 19 C 6.825221 4.961064 4.703910 14.153539 3.846276 20 C 6.768044 4.570370 4.956949 13.451839 3.829383 21 C 6.077097 2.197288 1.320604 12.465406 3.520356 22 C 2.309027 6.450714 7.899282 7.753629 4.738971 23 C 7.344331 5.143723 5.022607 14.391900 4.310510 24 C 2.447715 6.828984 8.740625 5.378872 5.501711 25 C 6.504359 1.320374 1.351967 12.056246 4.057658 26 C 3.733668 7.964322 9.783064 4.820105 6.772570 27 C 2.818810 6.726128 8.820972 4.821162 5.583850 28 C 4.864076 8.859507 10.766887 3.501709 7.874919 29 C 4.200173 7.760705 9.897564 3.502327 6.875007 30 C 5.054680 8.772018 10.823400 2.586346 7.923614 31 C 6.447317 9.923546 12.000342 1.159432 9.242820 32 H 3.318513 4.918135 5.905809 10.903842 2.133096 33 H 3.009284 2.714333 4.196646 9.447879 2.149971 34 H 3.970114 3.295146 3.911263 11.019834 2.194021 35 H 2.724924 5.315168 7.083207 9.201414 2.808496 36 H 4.012179 5.451104 6.766313 10.954644 2.749904 37 H 3.220524 6.383691 7.831300 10.052191 3.485320 38 H 3.785399 2.023708 4.124757 9.701138 1.926958 39 H 5.190213 3.553060 4.895183 11.388047 2.706831 40 H 7.567109 5.763450 5.184498 15.004700 4.704684 41 H 7.498283 5.178851 5.597473 13.841104 4.699171 42 H 6.380132 3.221573 2.148081 13.023967 3.914671 43 H 3.348277 7.279872 8.623235 7.724595 5.746873 44 H 7.235155 2.096529 2.143890 12.302881 4.891475 45 H 4.094130 8.310496 9.963936 5.620195 7.047793 46 H 2.436317 6.033369 8.186758 5.638310 4.822939 47 H 5.827646 9.778986 11.618065 3.482617 8.843530 48 H 4.826863 7.952582 10.154580 3.483842 7.215683 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394546 5.859304 4.258457 2.213747 19 C 4.437279 4.369052 2.443102 4.855180 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470802 6.135975 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159035 6.496034 24 C 4.918521 5.535121 6.990656 5.288243 3.573483 25 C 5.581916 3.463482 3.999215 6.491247 6.155766 26 C 6.147304 6.638932 8.275036 6.577959 4.716045 27 C 5.190249 5.836600 7.009416 5.292760 4.106865 28 C 7.333151 7.781363 9.375353 7.636072 5.959617 29 C 6.548328 7.106766 8.274729 6.556235 5.488581 30 C 7.509685 7.990276 9.379765 7.630765 6.286761 31 C 8.881305 9.318993 10.677038 8.928592 7.695301 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193993 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897702 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322380 6.973639 42 H 4.943570 2.859406 3.756035 6.230382 5.513557 43 H 4.933836 5.327186 7.129315 5.814307 3.485492 44 H 6.436400 4.443111 4.781296 7.211872 7.010413 45 H 6.334662 6.777464 8.535781 6.905209 4.843904 46 H 4.534674 5.273773 6.173954 4.508205 3.698186 47 H 8.271244 8.664127 10.352609 8.618361 6.853760 48 H 7.007784 7.566763 8.529126 6.864900 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616374 6.742692 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408043 4.183936 6.830065 4.136326 4.805885 22 C 6.629358 7.218008 1.368512 7.983010 8.491155 23 C 2.357884 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712989 1.466531 9.227954 9.081443 25 C 4.524541 4.140075 7.341902 5.119408 4.771193 26 C 9.088653 9.062315 2.503127 10.449564 10.429619 27 C 8.083612 7.493240 2.473752 9.371949 8.858387 28 C 10.279475 10.050054 3.768673 11.630493 11.427489 29 C 9.398929 8.655111 3.749947 10.668676 10.007289 30 C 10.423453 9.872597 4.258852 11.734936 11.240865 31 C 11.765863 11.086587 5.685746 13.061317 12.442745 32 H 2.761965 3.826881 4.305870 3.979018 4.792618 33 H 4.117499 4.453789 3.623419 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563079 3.784566 4.041443 5.579340 4.944274 36 H 3.389063 2.933426 5.317398 4.164089 3.785491 37 H 4.564714 4.566466 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997439 4.156180 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348691 4.695147 7.058884 4.013359 5.210058 43 H 7.541532 8.249664 2.209994 8.886758 9.511146 44 H 5.392496 4.653829 8.080506 5.858777 5.166824 45 H 9.207562 9.450931 2.733346 10.575029 10.795976 46 H 7.326677 6.542223 2.658615 8.566890 7.892370 47 H 11.205717 11.074147 4.641507 12.567279 12.451735 48 H 9.739394 8.740311 4.614599 10.950958 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761885 8.799298 0.000000 24 C 7.886275 2.532456 9.735853 0.000000 25 C 2.086434 7.654701 5.205126 8.112672 0.000000 26 C 8.909286 3.020017 11.032709 1.398887 9.208995 27 C 8.119653 3.764361 9.686127 1.398585 8.008344 28 C 9.988957 4.399599 12.127849 2.417356 10.085503 29 C 9.289132 4.943650 10.911636 2.417915 8.997970 30 C 10.165462 5.203435 12.077608 2.792527 9.993176 31 C 11.419137 6.606939 13.342028 4.219441 11.104225 32 H 4.767976 4.222393 4.826356 5.677431 5.908833 33 H 3.239564 3.778672 6.088962 4.650603 3.879576 34 H 2.642878 4.400800 5.188585 5.927327 4.126346 35 H 6.314424 4.843178 5.707567 4.821363 6.492529 36 H 5.973642 5.788565 4.300933 6.341783 6.424283 37 H 6.864326 4.693500 5.911397 5.330640 7.509960 38 H 3.744680 5.588617 5.044689 5.591324 3.222821 39 H 4.670508 7.182327 3.363508 7.316376 4.219311 40 H 4.586927 8.499822 2.156208 9.956159 5.816187 41 H 5.637993 9.353352 2.136689 9.739551 5.280766 42 H 1.077129 6.817863 4.894071 8.228487 3.142867 43 H 7.506541 1.076265 9.766449 2.938547 8.438332 44 H 3.127194 8.502538 5.730902 8.723101 1.077017 45 H 9.006326 2.722201 11.278174 2.156294 9.524875 46 H 7.535403 4.024990 8.783402 2.139035 7.321144 47 H 10.824875 5.058446 13.115064 3.397051 10.979388 48 H 9.656370 5.881785 11.060927 3.397835 9.150998 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490505 8.366443 33 H 5.699328 4.992771 6.805579 6.224013 7.036296 34 H 6.921575 6.437993 8.156836 7.749743 8.526912 35 H 6.170800 4.572740 7.095836 5.753414 6.921183 36 H 7.649791 6.266584 8.689799 7.495011 8.626086 37 H 6.513941 5.464325 7.587821 6.704100 7.674498 38 H 6.889906 5.285963 7.752678 6.363161 7.526848 39 H 8.694261 6.918781 9.574094 7.988510 9.264284 40 H 11.120960 10.205870 12.350387 11.529937 12.542403 41 H 11.113010 9.383758 12.036153 10.452888 11.739912 42 H 9.186269 8.616969 10.345250 9.841843 10.648105 43 H 2.911300 4.307346 4.244285 5.305650 5.283324 44 H 9.822287 8.478713 10.597167 9.360024 10.388486 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353807 3.321064 0.000000 34 H 9.896307 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972052 2.479231 4.892863 4.822441 1.768374 38 H 8.698504 4.021748 2.540861 3.480893 3.450642 39 H 10.410076 4.273448 4.487584 4.651951 3.447233 40 H 13.895269 4.515573 6.118433 4.701898 6.463242 41 H 12.877283 5.761169 6.552451 6.205404 5.490122 42 H 11.948015 4.685826 3.632258 2.541240 6.706204 43 H 6.616600 5.156178 4.594612 5.160995 5.901276 44 H 11.411835 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863907 6.895682 6.655781 46 H 4.585742 5.542421 4.546523 5.975104 3.686225 47 H 2.666960 8.938339 7.671284 8.973328 8.122384 48 H 2.667270 8.012595 6.738433 8.308611 5.950981 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208417 6.989264 4.556680 5.338022 4.228547 43 H 6.830616 5.666815 6.563642 8.233910 9.337639 44 H 7.101282 8.264535 3.740179 4.576370 6.584159 45 H 7.984626 6.762904 7.384459 9.194491 11.159267 46 H 5.409880 4.812743 4.422585 5.913486 9.450829 47 H 9.684527 8.516963 8.763517 10.624099 13.250549 48 H 7.715669 7.083153 6.482996 7.969891 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392201 7.464396 0.000000 44 H 5.476642 4.155445 9.289772 0.000000 45 H 11.552510 9.163620 2.249079 10.215522 0.000000 46 H 8.370987 8.092541 4.774355 7.764071 4.281443 47 H 13.082158 11.136238 4.693234 11.498758 2.449256 48 H 10.394283 10.294827 6.323545 9.404100 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898406 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252581630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854372696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3313 2791. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3109 587. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000700 -0.000003345 -0.000002101 2 9 0.000000423 -0.000003522 -0.000000952 3 9 0.000000135 -0.000000194 -0.000000701 4 8 -0.000000205 0.000001337 0.000000591 5 7 -0.000000725 -0.000001831 0.000003119 6 7 0.000000295 0.000000171 -0.000001468 7 7 -0.000000881 -0.000000234 0.000004149 8 7 -0.000001052 -0.000002293 0.000005196 9 7 -0.000000347 0.000005240 0.000000568 10 6 -0.000000001 -0.000000328 0.000000023 11 6 0.000000497 -0.000000695 -0.000001952 12 6 -0.000000231 -0.000001876 0.000001343 13 6 0.000000039 -0.000000347 -0.000000170 14 6 0.000000698 0.000001037 -0.000003178 15 6 0.000000407 -0.000001015 -0.000001721 16 6 0.000000291 -0.000001884 -0.000000699 17 6 -0.000000024 0.000001348 0.000000140 18 6 0.000000373 -0.000000620 -0.000001290 19 6 0.000000301 -0.000001899 -0.000000823 20 6 -0.000000061 0.000001410 -0.000000120 21 6 -0.000000641 -0.000003095 0.000003561 22 6 0.000000478 -0.000002469 -0.000001615 23 6 0.000000153 -0.000000251 -0.000000432 24 6 0.000000169 0.000000620 -0.000000971 25 6 -0.000001351 -0.000000625 0.000005202 26 6 0.000000331 -0.000000055 -0.000000954 27 6 0.000000014 0.000002539 -0.000000523 28 6 0.000000122 0.000001145 -0.000000771 29 6 -0.000000027 0.000003736 -0.000000009 30 6 -0.000000033 0.000003031 -0.000000129 31 6 -0.000000577 0.000004103 0.000000391 32 1 0.000000686 -0.000001889 -0.000002481 33 1 -0.000000304 -0.000001693 0.000001685 34 1 -0.000000031 -0.000003248 0.000000777 35 1 0.000000518 0.000002260 -0.000002674 36 1 0.000000724 0.000001326 -0.000003317 37 1 0.000001049 0.000000725 -0.000004564 38 1 -0.000000545 0.000001463 0.000001904 39 1 -0.000000225 0.000002612 0.000000400 40 1 0.000000445 -0.000003173 -0.000001163 41 1 -0.000000172 0.000002695 0.000000105 42 1 -0.000000499 -0.000004393 0.000003068 43 1 0.000000579 -0.000003427 -0.000001667 44 1 -0.000001523 0.000000385 0.000006317 45 1 0.000000382 -0.000001548 -0.000001293 46 1 -0.000000072 0.000003051 -0.000000456 47 1 0.000000072 0.000000545 -0.000000620 48 1 -0.000000352 0.000005169 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006317 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000053 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -8.64D-12 DEPred=-5.85D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.21330240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 -0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 -0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 -0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00001 -0.00001 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00001 -0.00001 3.13707 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000455 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.431695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570521 2.601835 2 9 0 -3.556454 -0.945730 1.733667 3 9 0 -6.924675 -0.955660 -1.506376 4 8 0 -0.782362 0.315520 -1.214391 5 7 0 -2.183174 1.986175 0.810071 6 7 0 1.563171 -1.044159 0.236827 7 7 0 -1.974601 2.727563 -0.298820 8 7 0 -3.796951 3.457351 0.804297 9 7 0 8.658678 0.774925 -1.744829 10 6 0 -1.502782 -0.184671 -0.115631 11 6 0 -0.864160 -1.546709 0.272616 12 6 0 -1.375809 0.813216 1.054979 13 6 0 -2.968338 -0.395546 -0.486547 14 6 0 -0.773679 -2.474271 -0.935769 15 6 0 0.491470 -1.365350 0.888605 16 6 0 -3.929328 -0.768446 0.445794 17 6 0 -3.407582 -0.220062 -1.795906 18 6 0 2.655853 -0.935380 1.065376 19 6 0 -5.260857 -0.963143 0.138703 20 6 0 -4.734909 -0.405283 -2.157409 21 6 0 -3.278547 2.424613 1.443597 22 6 0 2.396178 -1.184076 2.385810 23 6 0 -5.638403 -0.773940 -1.178597 24 6 0 3.952379 -0.572936 0.483683 25 6 0 -2.967384 3.596912 -0.254078 26 6 0 5.120599 -0.540856 1.252524 27 6 0 4.028756 -0.250174 -0.875003 28 6 0 6.331278 -0.193853 0.685529 29 6 0 5.234875 0.097507 -1.453330 30 6 0 6.394902 0.127990 -0.674325 31 6 0 7.643787 0.485083 -1.264965 32 1 0 -1.519391 -1.987152 1.024932 33 1 0 -0.332459 1.112526 1.137364 34 1 0 -1.699282 0.378669 1.995712 35 1 0 -0.097715 -2.051162 -1.674362 36 1 0 -1.754218 -2.608801 -1.389346 37 1 0 -0.395100 -3.448639 -0.632361 38 1 0 -1.020611 1.253135 -1.304491 39 1 0 -2.679140 0.062783 -2.540891 40 1 0 -5.972220 -1.247798 0.898241 41 1 0 -5.068743 -0.268278 -3.174902 42 1 0 -3.646963 1.972274 2.349062 43 1 0 3.070685 -1.162183 3.224206 44 1 0 -3.088481 4.355626 -1.008832 45 1 0 5.089050 -0.794268 2.302637 46 1 0 3.126062 -0.275497 -1.466753 47 1 0 7.228967 -0.172812 1.286068 48 1 0 5.285558 0.346300 -2.503442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431155 0.000000 3 F 8.721179 4.673638 0.000000 4 O 4.522113 4.239975 6.279265 0.000000 5 N 4.942359 3.366749 6.041702 2.975199 0.000000 6 N 2.557714 5.334865 8.665456 3.075107 4.852487 7 N 5.854598 4.486240 6.287095 2.842122 1.350111 8 N 7.009128 4.506517 5.881882 4.799370 2.183729 9 N 9.329628 12.816787 15.680965 9.467082 11.204480 10 C 3.788369 2.866475 5.650268 1.405871 2.456101 11 C 2.830361 3.121586 6.343816 2.384487 3.809190 12 C 3.545017 2.882659 6.362341 2.397900 1.444871 13 C 4.969675 2.361766 4.123880 2.411195 2.823171 14 C 3.953954 4.148032 6.361331 2.803684 4.993017 15 C 1.743805 4.156429 7.804037 2.978350 4.288661 16 C 5.208525 1.352435 3.580241 3.719489 3.281721 17 C 6.196511 3.606473 3.604842 2.741675 3.627364 18 C 2.533881 6.248158 9.919720 4.310848 5.658343 19 C 6.518455 2.334353 2.339794 4.850027 4.315246 20 C 7.350034 4.101380 2.349859 4.126920 4.586542 21 C 5.786263 3.394199 5.781249 4.212377 1.339189 22 C 1.710787 5.992990 10.103445 5.031238 5.788256 23 C 7.460365 3.584035 1.339761 4.976880 4.848881 24 C 3.972098 7.621287 11.064227 5.107894 6.655868 25 C 6.973558 4.993369 6.160708 4.057593 2.083716 26 C 4.694503 8.699808 12.364151 6.454765 7.741236 27 C 4.962209 8.051359 10.994272 4.856135 6.813868 28 C 6.065378 9.971517 13.457529 7.380584 8.789990 29 C 6.276751 9.409185 12.205190 6.025925 7.982324 30 C 6.749415 10.294698 13.389464 7.199997 8.901667 31 C 8.172471 11.682655 14.641520 8.428006 10.155206 32 H 2.789560 2.395098 6.057111 3.295463 4.034117 33 H 3.240597 3.871194 7.397572 2.523566 2.072566 34 H 3.183510 2.296038 6.430381 3.339086 2.055231 35 H 4.384609 4.979912 6.916338 2.506291 5.178961 36 H 4.821513 3.970778 5.429568 3.086546 5.112264 37 H 3.909495 4.675126 7.043735 3.828528 5.900426 38 H 5.132748 4.527241 6.306941 0.971598 2.521958 39 H 6.389908 4.478686 4.486872 2.328356 3.895428 40 H 6.936105 2.573928 2.602826 5.817371 4.982291 41 H 8.297630 5.180735 2.588621 4.749472 5.411938 42 H 5.647383 2.983563 5.846418 4.863021 2.123997 43 H 2.443172 6.796141 11.060212 6.060588 6.583558 44 H 7.927263 5.987042 6.570670 4.656490 3.121264 45 H 4.424299 8.665530 12.604136 6.933585 7.927412 46 H 4.889406 7.439619 10.073804 3.960905 6.203795 47 H 6.763425 10.822341 14.447706 8.406674 9.668309 48 H 7.096958 9.889571 12.319864 6.203406 8.333697 6 7 8 9 10 6 N 0.000000 7 N 5.198907 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588296 10.907353 12.993696 0.000000 10 C 3.203594 2.955889 4.401569 10.335878 0.000000 11 C 2.479067 4.452979 5.824480 10.007223 1.553615 12 C 3.571669 2.419928 3.593915 10.417836 1.543447 13 C 4.634495 3.282768 4.147010 11.753330 1.526401 14 C 2.980113 5.376523 6.881290 10.009056 2.538993 15 C 1.294806 4.923761 6.454155 8.844153 2.525774 16 C 5.503384 4.074002 4.243042 12.870071 2.558147 17 C 5.433187 3.603219 4.520623 12.107321 2.540244 18 C 1.375602 6.059644 7.810438 6.845167 4.387777 19 C 6.825215 4.961070 4.703914 14.153516 3.846275 20 C 6.768038 4.570381 4.956956 13.451813 3.829383 21 C 6.077081 2.197288 1.320604 12.465347 3.520355 22 C 2.309027 6.450726 7.899297 7.753629 4.738978 23 C 7.344325 5.143732 5.022613 14.391876 4.310509 24 C 2.447714 6.828960 8.740602 5.378871 5.501700 25 C 6.504341 1.320374 1.351967 12.056171 4.057659 26 C 3.733664 7.964364 9.783111 4.820105 6.772584 27 C 2.818810 6.726009 8.820855 4.821161 5.583803 28 C 4.864072 8.859528 10.766913 3.501709 7.874925 29 C 4.200172 7.760582 9.897440 3.502326 6.874961 30 C 5.054677 8.771965 10.823347 2.586346 7.923592 31 C 6.447313 9.923484 12.000279 1.159432 9.242795 32 H 3.318514 4.918137 5.905809 10.903840 2.133095 33 H 3.009264 2.714332 4.196647 9.447833 2.149971 34 H 3.970102 3.295145 3.911262 11.019800 2.194022 35 H 2.724929 5.315169 7.083206 9.201421 2.808495 36 H 4.012183 5.451110 6.766316 10.954650 2.749905 37 H 3.220534 6.383694 7.831301 10.052213 3.485320 38 H 3.785387 2.023711 4.124757 9.701094 1.926958 39 H 5.190206 3.553070 4.895189 11.388018 2.706832 40 H 7.567103 5.763454 5.184501 15.004679 4.704683 41 H 7.498277 5.178863 5.597481 13.841078 4.699171 42 H 6.380117 3.221573 2.148080 13.023915 3.914669 43 H 3.348277 7.279887 8.623253 7.724595 5.746881 44 H 7.235137 2.096529 2.143890 12.302798 4.891477 45 H 4.094123 8.310598 9.964051 5.620195 7.047828 46 H 2.436320 6.033175 8.186571 5.638311 4.822860 47 H 5.827641 9.779045 11.618135 3.482616 8.843548 48 H 4.826864 7.952401 10.154396 3.483841 7.215618 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167166 3.064836 1.389898 3.844045 4.482838 17 C 3.536633 3.650111 1.392175 3.571938 4.870410 18 C 3.659601 4.394541 5.859301 4.258457 2.213747 19 C 4.437277 4.369052 2.443102 4.855179 5.814928 20 C 4.710687 4.804970 2.431594 4.632975 6.124947 21 C 4.792897 2.523497 3.431470 5.994566 5.374465 22 C 3.902166 4.470813 6.135980 4.769223 2.429485 23 C 5.049414 5.067310 2.784126 5.159033 6.496032 24 C 4.918519 5.535104 6.990646 5.288246 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147300 6.638964 8.275046 6.577935 4.716043 27 C 5.190247 5.836519 7.009376 5.292796 4.106864 28 C 7.333147 7.781379 9.375356 7.636054 5.959614 29 C 6.548325 7.106687 8.274689 6.556267 5.488580 30 C 7.509680 7.990243 9.379745 7.630772 6.286758 31 C 8.881300 9.318955 10.677014 8.928599 7.695298 32 H 1.090549 2.804207 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157822 3.520290 1.086954 2.717770 36 H 2.163876 4.222336 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426272 2.679705 3.753731 3.735308 39 H 3.714894 3.897705 2.124624 3.555818 4.884033 40 H 5.154904 5.039775 3.415740 5.647358 6.464766 41 H 5.585542 5.718329 3.413964 5.322377 6.973638 42 H 4.943568 2.859406 3.756033 6.230380 5.513555 43 H 4.933837 5.327199 7.129321 5.814301 3.485492 44 H 6.436402 4.443111 4.781302 7.211875 7.010413 45 H 6.334656 6.777541 8.535809 6.905163 4.843900 46 H 4.534673 5.273639 6.173891 4.508274 3.698185 47 H 8.271238 8.664169 10.352623 8.618330 6.853757 48 H 7.007782 7.566649 8.529068 6.864953 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742689 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408042 4.183938 6.830059 4.136326 4.805887 22 C 6.629362 7.218012 1.368512 7.983013 8.491158 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884222 7.712980 1.466531 9.227946 9.081434 25 C 4.524545 4.140084 7.341895 5.119414 4.771204 26 C 9.088662 9.062323 2.503127 10.449572 10.429624 27 C 8.083577 7.493203 2.473751 9.371918 8.858355 28 C 10.279478 10.050054 3.768673 11.630495 11.427488 29 C 9.398892 8.655072 3.749946 10.668643 10.007254 30 C 10.423435 9.872577 4.258850 11.734919 11.240846 31 C 11.765841 11.086562 5.685745 13.061297 12.442721 32 H 2.761963 3.826878 4.305871 3.979015 4.792615 33 H 4.117498 4.453790 3.623412 5.440114 5.704458 34 H 2.948088 4.201563 4.643215 4.234827 5.203655 35 H 4.563078 3.784563 4.041444 5.579339 4.944271 36 H 3.389064 2.933425 5.317398 4.164090 3.785490 37 H 4.564715 4.566464 4.301988 5.517954 5.515589 38 H 3.951066 2.847705 4.891039 4.997438 4.156180 39 H 3.342783 1.079644 6.516413 3.859795 2.142973 40 H 2.146600 3.859021 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837101 3.391125 1.079587 42 H 3.348687 4.695146 7.058880 4.013355 5.210057 43 H 7.541537 8.249670 2.209993 8.886762 9.511150 44 H 5.392502 4.653840 8.080499 5.858785 5.166838 45 H 9.207588 9.450953 2.733345 10.575051 10.795994 46 H 7.326621 6.542164 2.658612 8.566841 7.892320 47 H 11.205730 11.074157 4.641507 12.567290 12.451743 48 H 9.739342 8.740254 4.614598 10.950911 10.054570 21 22 23 24 25 21 C 0.000000 22 C 6.790649 0.000000 23 C 4.761887 8.799301 0.000000 24 C 7.886255 2.532457 9.735844 0.000000 25 C 2.086434 7.654715 5.205135 8.112647 0.000000 26 C 8.909330 3.020022 11.032714 1.398886 9.209041 27 C 8.119549 3.764357 9.686096 1.398585 8.008220 28 C 9.988982 4.399603 12.127849 2.417355 10.085528 29 C 9.289024 4.943647 10.911603 2.417914 8.997839 30 C 10.165417 5.203435 12.077591 2.792526 9.993119 31 C 11.419083 6.606939 13.342007 4.219439 11.104158 32 H 4.767975 4.222394 4.826352 5.677431 5.908834 33 H 3.239566 3.778685 6.088963 4.650582 3.879576 34 H 2.642877 4.400811 5.188585 5.927314 4.126345 35 H 6.314422 4.843174 5.707565 4.821366 6.492530 36 H 5.973643 5.788561 4.300933 6.341785 6.424289 37 H 6.864325 4.693489 5.911396 5.330647 7.509963 38 H 3.744679 5.588629 5.044688 5.591309 3.222822 39 H 4.670511 7.182332 3.363508 7.316367 4.219321 40 H 4.586926 8.499824 2.156208 9.956152 5.816192 41 H 5.637996 9.353355 2.136689 9.739543 5.280778 42 H 1.077129 6.817877 4.894068 8.228470 3.142867 43 H 7.506559 1.076265 9.766453 2.938547 8.438348 44 H 3.127194 8.502551 5.730914 8.723075 1.077017 45 H 9.006433 2.722210 11.278193 2.156294 9.524988 46 H 7.535234 4.024983 8.783355 2.139035 7.320944 47 H 10.824939 5.058452 13.115073 3.397050 10.979456 48 H 9.656211 5.881781 11.060880 3.397835 9.150802 26 27 28 29 30 26 C 0.000000 27 C 2.408940 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447151 1.426914 32 H 6.799488 6.116272 8.060032 7.490507 8.366441 33 H 5.699366 4.992672 6.805598 6.223919 7.036258 34 H 6.921605 6.437924 8.156853 7.749676 8.526884 35 H 6.170776 4.572778 7.095817 5.753447 6.921189 36 H 7.649770 6.266615 8.689782 7.495040 8.626091 37 H 6.513903 5.464391 7.587795 6.704161 7.674515 38 H 6.889934 5.285878 7.752692 6.363077 7.526812 39 H 8.694268 6.918742 9.574093 7.988469 9.264262 40 H 11.120967 10.205840 12.350389 11.529905 12.542387 41 H 11.113014 9.383728 12.036151 10.452854 11.739892 42 H 9.186313 8.616875 10.345276 9.841747 10.648066 43 H 2.911309 4.307340 4.244291 5.305646 5.283324 44 H 9.822334 8.478583 10.597192 9.359883 10.388424 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353764 3.321062 0.000000 34 H 9.896275 2.563569 1.772995 0.000000 35 H 8.156653 3.051466 4.239084 4.683859 0.000000 36 H 9.894952 2.504062 4.717408 4.515154 1.770931 37 H 8.972072 2.479232 4.892860 4.822442 1.768374 38 H 8.698463 4.021748 2.540862 3.480894 3.450641 39 H 10.410050 4.273446 4.487586 4.651953 3.447229 40 H 13.895250 4.515571 6.118432 4.701897 6.463241 41 H 12.877260 5.761166 6.552453 6.205405 5.490120 42 H 11.947968 4.685823 3.632260 2.541239 6.706201 43 H 6.616601 5.156179 4.594627 5.161008 5.901271 44 H 11.411760 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835715 5.863999 6.895755 6.655737 46 H 4.585743 5.542427 4.546361 5.974993 3.686302 47 H 2.666959 8.938333 7.671335 8.973369 8.122352 48 H 2.667270 8.012600 6.738300 8.308515 5.951035 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790585 0.000000 39 H 3.052687 4.603196 2.386701 0.000000 40 H 4.987677 6.187949 5.968678 4.938585 0.000000 41 H 4.433095 6.198560 4.711741 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338022 4.228542 43 H 6.830611 5.666803 6.563655 8.233915 9.337643 44 H 7.101288 8.264538 3.740180 4.576381 6.584166 45 H 7.984584 6.762825 7.384524 9.194513 11.159288 46 H 5.409939 4.812861 4.422437 5.913423 9.450783 47 H 9.684498 8.516914 8.763553 10.624109 13.250560 48 H 7.715716 7.083247 6.482870 7.969830 11.868031 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392205 7.464415 0.000000 44 H 5.476658 4.155445 9.289788 0.000000 45 H 11.552526 9.163724 2.249099 10.215638 0.000000 46 H 8.370941 8.092390 4.774345 7.763861 4.281442 47 H 13.082165 11.136301 4.693245 11.498829 2.449258 48 H 10.394234 10.294684 6.323538 9.403887 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898392 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260510558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862301630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2267 1739. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000687 -0.000003327 -0.000001996 2 9 0.000000314 -0.000003531 -0.000000919 3 9 0.000000229 -0.000000196 -0.000000657 4 8 -0.000000335 0.000001541 0.000000691 5 7 -0.000000504 -0.000001914 0.000002880 6 7 0.000000379 0.000000225 -0.000001426 7 7 -0.000000903 -0.000000385 0.000004009 8 7 -0.000001185 -0.000002382 0.000005104 9 7 -0.000000409 0.000005187 0.000000571 10 6 0.000000043 -0.000000306 -0.000000052 11 6 0.000000431 -0.000000575 -0.000001809 12 6 -0.000000312 -0.000001787 0.000001307 13 6 0.000000006 -0.000000266 -0.000000166 14 6 0.000000723 0.000000982 -0.000003259 15 6 0.000000512 -0.000001157 -0.000001787 16 6 0.000000157 -0.000001902 -0.000000601 17 6 -0.000000078 0.000001347 0.000000090 18 6 0.000000310 -0.000000641 -0.000001246 19 6 0.000000446 -0.000001893 -0.000000741 20 6 -0.000000057 0.000001419 -0.000000084 21 6 -0.000000682 -0.000003040 0.000003770 22 6 0.000000530 -0.000002501 -0.000001720 23 6 0.000000043 -0.000000222 -0.000000601 24 6 0.000000180 0.000000607 -0.000000878 25 6 -0.000001213 -0.000000553 0.000005322 26 6 0.000000229 -0.000000055 -0.000000943 27 6 -0.000000013 0.000002526 -0.000000598 28 6 0.000000082 0.000001093 -0.000000434 29 6 -0.000000281 0.000003658 -0.000000143 30 6 -0.000000142 0.000002990 -0.000000184 31 6 -0.000000173 0.000004291 0.000000254 32 1 0.000000744 -0.000001932 -0.000002510 33 1 -0.000000338 -0.000001639 0.000001706 34 1 0.000000034 -0.000003364 0.000000710 35 1 0.000000536 0.000002253 -0.000002671 36 1 0.000000724 0.000001340 -0.000003300 37 1 0.000001043 0.000000744 -0.000004548 38 1 -0.000000489 0.000001415 0.000001945 39 1 -0.000000229 0.000002607 0.000000403 40 1 0.000000420 -0.000003184 -0.000001162 41 1 -0.000000173 0.000002700 0.000000107 42 1 -0.000000501 -0.000004421 0.000003099 43 1 0.000000549 -0.000003405 -0.000001690 44 1 -0.000001508 0.000000363 0.000006314 45 1 0.000000389 -0.000001468 -0.000001314 46 1 -0.000000020 0.000003011 -0.000000449 47 1 0.000000117 0.000000609 -0.000000601 48 1 -0.000000313 0.000005138 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000048 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= 5.00D-12 DEPred=-4.43D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.99884033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63949 0.36051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 0.00000 -0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R43 2.61004 0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.289866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570516 2.601829 2 9 0 -3.556456 -0.945739 1.733664 3 9 0 -6.924676 -0.955656 -1.506380 4 8 0 -0.782364 0.315531 -1.214388 5 7 0 -2.183179 1.986172 0.810082 6 7 0 1.563173 -1.044159 0.236821 7 7 0 -1.974609 2.727564 -0.298807 8 7 0 -3.796961 3.457344 0.804315 9 7 0 8.658688 0.774906 -1.744829 10 6 0 -1.502783 -0.184668 -0.115630 11 6 0 -0.864158 -1.546706 0.272609 12 6 0 -1.375812 0.813213 1.054985 13 6 0 -2.968339 -0.395542 -0.486548 14 6 0 -0.773676 -2.474262 -0.935781 15 6 0 0.491471 -1.365349 0.888599 16 6 0 -3.929329 -0.768449 0.445792 17 6 0 -3.407583 -0.220052 -1.795905 18 6 0 2.655854 -0.935378 1.065372 19 6 0 -5.260858 -0.963146 0.138699 20 6 0 -4.734910 -0.405273 -2.157410 21 6 0 -3.278553 2.424605 1.443611 22 6 0 2.396178 -1.184071 2.385806 23 6 0 -5.638403 -0.773936 -1.178600 24 6 0 3.952381 -0.572936 0.483680 25 6 0 -2.967395 3.596911 -0.254060 26 6 0 5.120593 -0.540815 1.252533 27 6 0 4.028769 -0.250219 -0.875016 28 6 0 6.331274 -0.193817 0.685538 29 6 0 5.234891 0.097456 -1.453342 30 6 0 6.394909 0.127980 -0.674326 31 6 0 7.643795 0.485068 -1.264965 32 1 0 -1.519389 -1.987155 1.024923 33 1 0 -0.332463 1.112526 1.137371 34 1 0 -1.699283 0.378660 1.995715 35 1 0 -0.097712 -2.051148 -1.674371 36 1 0 -1.754215 -2.608790 -1.389359 37 1 0 -0.395097 -3.448632 -0.632378 38 1 0 -1.020615 1.253146 -1.304482 39 1 0 -2.679141 0.062798 -2.540888 40 1 0 -5.972220 -1.247806 0.898235 41 1 0 -5.068744 -0.268262 -3.174902 42 1 0 -3.646967 1.972261 2.349074 43 1 0 3.070683 -1.162179 3.224202 44 1 0 -3.088494 4.355627 -1.008811 45 1 0 5.089036 -0.794189 2.302654 46 1 0 3.126082 -0.275572 -1.466775 47 1 0 7.228956 -0.172744 1.286086 48 1 0 5.285581 0.346214 -2.503462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431154 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522108 4.239976 6.279265 0.000000 5 N 4.942350 3.366748 6.041700 2.975198 0.000000 6 N 2.557715 5.334869 8.665458 3.075111 4.852493 7 N 5.854590 4.486238 6.287091 2.842120 1.350110 8 N 7.009119 4.506514 5.881877 4.799369 2.183729 9 N 9.329629 12.816796 15.680973 9.467093 11.204500 10 C 3.788365 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343817 2.384487 3.809189 12 C 3.545009 2.882660 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953957 4.148033 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804038 2.978350 4.288661 16 C 5.208523 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248161 9.919721 4.310849 5.658345 19 C 6.518454 2.334353 2.339794 4.850027 4.315244 20 C 7.350032 4.101380 2.349859 4.126920 4.586540 21 C 5.786254 3.394198 5.781248 4.212376 1.339189 22 C 1.710787 5.992990 10.103445 5.031236 5.788252 23 C 7.460364 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621291 11.064230 5.107898 6.655875 25 C 6.973550 4.993366 6.160702 4.057591 2.083716 26 C 4.694503 8.699806 12.364149 6.454760 7.741222 27 C 4.962210 8.051373 10.994281 4.856156 6.813905 28 C 6.065378 9.971517 13.457530 7.380583 8.789982 29 C 6.276753 9.409199 12.205200 6.025945 7.982361 30 C 6.749415 10.294705 13.389470 7.200006 8.901682 31 C 8.172471 11.682663 14.641527 8.428017 10.155223 32 H 2.789561 2.395100 6.057113 3.295464 4.034117 33 H 3.240588 3.871195 7.397572 2.523566 2.072565 34 H 3.183501 2.296039 6.430381 3.339085 2.055231 35 H 4.384612 4.979914 6.916340 2.506292 5.178961 36 H 4.821516 3.970779 5.429568 3.086545 5.112263 37 H 3.909501 4.675127 7.043735 3.828528 5.900425 38 H 5.132742 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895427 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749471 5.411936 42 H 5.647374 2.983563 5.846419 4.863020 2.123997 43 H 2.443171 6.796140 11.060211 6.060585 6.583553 44 H 7.927255 5.987040 6.570662 4.656488 3.121264 45 H 4.424298 8.665521 12.604130 6.933571 7.927377 46 H 4.889408 7.439640 10.073818 3.960941 6.203855 47 H 6.763424 10.822336 14.447703 8.406666 9.668288 48 H 7.096959 9.889590 12.319879 6.203436 8.333752 6 7 8 9 10 6 N 0.000000 7 N 5.198913 0.000000 8 N 7.022579 2.251759 0.000000 9 N 7.588298 10.907377 12.993721 0.000000 10 C 3.203597 2.955887 4.401568 10.335887 0.000000 11 C 2.479067 4.452977 5.824479 10.007224 1.553615 12 C 3.571674 2.419928 3.593915 10.417850 1.543447 13 C 4.634498 3.282764 4.147007 11.753339 1.526402 14 C 2.980111 5.376521 6.881288 10.009053 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503387 4.073998 4.243039 12.870079 2.558148 17 C 5.433189 3.603215 4.520619 12.107330 2.540244 18 C 1.375602 6.059647 7.810440 6.845167 4.387778 19 C 6.825217 4.961067 4.703910 14.153524 3.846275 20 C 6.768040 4.570376 4.956952 13.451822 3.829383 21 C 6.077086 2.197288 1.320604 12.465367 3.520354 22 C 2.309027 6.450722 7.899292 7.753629 4.738975 23 C 7.344327 5.143727 5.022608 14.391884 4.310510 24 C 2.447714 6.828968 8.740610 5.378871 5.501704 25 C 6.504347 1.320374 1.351967 12.056198 4.057658 26 C 3.733665 7.964349 9.783094 4.820105 6.772579 27 C 2.818810 6.726051 8.820897 4.821161 5.583820 28 C 4.864073 8.859520 10.766904 3.501709 7.874923 29 C 4.200172 7.760626 9.897484 3.502326 6.874978 30 C 5.054678 8.771983 10.823366 2.586346 7.923600 31 C 6.447314 9.923505 12.000302 1.159432 9.242804 32 H 3.318514 4.918136 5.905808 10.903841 2.133096 33 H 3.009272 2.714333 4.196647 9.447849 2.149971 34 H 3.970106 3.295145 3.911263 11.019811 2.194021 35 H 2.724926 5.315168 7.083206 9.201417 2.808496 36 H 4.012181 5.451106 6.766313 10.954647 2.749904 37 H 3.220531 6.383692 7.831300 10.052206 3.485320 38 H 3.785391 2.023709 4.124756 9.701109 1.926958 39 H 5.190208 3.553066 4.895186 11.388028 2.706831 40 H 7.567106 5.763451 5.184497 15.004687 4.704684 41 H 7.498279 5.178858 5.597476 13.841087 4.699171 42 H 6.380122 3.221573 2.148081 13.023933 3.914669 43 H 3.348277 7.279882 8.623247 7.724595 5.746878 44 H 7.235143 2.096529 2.143890 12.302828 4.891475 45 H 4.094125 8.310562 9.964010 5.620195 7.047815 46 H 2.436319 6.033244 8.186638 5.638310 4.822888 47 H 5.827643 9.779023 11.618110 3.482617 8.843542 48 H 4.826863 7.952465 10.154462 3.483841 7.215641 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482839 17 C 3.536633 3.650110 1.392175 3.571938 4.870410 18 C 3.659601 4.394543 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710688 4.804969 2.431594 4.632976 6.124947 21 C 4.792897 2.523497 3.431468 5.994565 5.374465 22 C 3.902166 4.470809 6.135979 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159034 6.496033 24 C 4.918520 5.535110 6.990650 5.288245 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147301 6.638953 8.275042 6.577944 4.716044 27 C 5.190247 5.836548 7.009391 5.292783 4.106864 28 C 7.333148 7.781373 9.375355 7.636060 5.959615 29 C 6.548326 7.106715 8.274703 6.556255 5.488580 30 C 7.509682 7.990254 9.379752 7.630769 6.286759 31 C 8.881302 9.318968 10.677022 8.928596 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897704 2.124624 3.555818 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464767 41 H 5.585543 5.718328 3.413964 5.322378 6.973638 42 H 4.943568 2.859406 3.756033 6.230381 5.513556 43 H 4.933837 5.327194 7.129319 5.814303 3.485492 44 H 6.436400 4.443111 4.781298 7.211873 7.010413 45 H 6.334658 6.777513 8.535799 6.905180 4.843901 46 H 4.534673 5.273687 6.173914 4.508249 3.698185 47 H 8.271240 8.664153 10.352618 8.618341 6.853758 48 H 7.007783 7.566690 8.529088 6.864934 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408041 4.183936 6.830061 4.136325 4.805886 22 C 6.629361 7.218011 1.368512 7.983012 8.491157 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884226 7.712983 1.466531 9.227949 9.081437 25 C 4.524541 4.140079 7.341898 5.119409 4.771198 26 C 9.088660 9.062320 2.503127 10.449569 10.429622 27 C 8.083590 7.493216 2.473752 9.371929 8.858366 28 C 10.279477 10.050054 3.768673 11.630495 11.427488 29 C 9.398905 8.655086 3.749946 10.668655 10.007266 30 C 10.423442 9.872584 4.258851 11.734925 11.240853 31 C 11.765849 11.086571 5.685745 13.061304 12.442729 32 H 2.761965 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623414 5.440114 5.704458 34 H 2.948088 4.201563 4.643216 4.234827 5.203655 35 H 4.563080 3.784565 4.041443 5.579341 4.944273 36 H 3.389065 2.933424 5.317398 4.164091 3.785490 37 H 4.564715 4.566464 4.301988 5.517955 5.515590 38 H 3.951066 2.847705 4.891040 4.997438 4.156180 39 H 3.342783 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348687 4.695146 7.058881 4.013355 5.210057 43 H 7.541536 8.249668 2.209993 8.886761 9.511149 44 H 5.392497 4.653834 8.080502 5.858779 5.166830 45 H 9.207579 9.450945 2.733346 10.575044 10.795988 46 H 7.326641 6.542185 2.658613 8.566859 7.892338 47 H 11.205726 11.074153 4.641507 12.567286 12.451740 48 H 9.739361 8.740274 4.614599 10.950928 10.054587 21 22 23 24 25 21 C 0.000000 22 C 6.790644 0.000000 23 C 4.761885 8.799301 0.000000 24 C 7.886262 2.532457 9.735847 0.000000 25 C 2.086434 7.654710 5.205129 8.112656 0.000000 26 C 8.909314 3.020021 11.032713 1.398886 9.209025 27 C 8.119586 3.764359 9.686107 1.398585 8.008265 28 C 9.988973 4.399602 12.127849 2.417355 10.085519 29 C 9.289062 4.943648 10.911614 2.417915 8.997885 30 C 10.165432 5.203435 12.077597 2.792526 9.993139 31 C 11.419102 6.606939 13.342014 4.219440 11.104181 32 H 4.767975 4.222394 4.826354 5.677431 5.908833 33 H 3.239565 3.778681 6.088963 4.650590 3.879576 34 H 2.642878 4.400807 5.188586 5.927318 4.126346 35 H 6.314422 4.843175 5.707567 4.821364 6.492529 36 H 5.973642 5.788562 4.300933 6.341784 6.424285 37 H 6.864325 4.693494 5.911397 5.330645 7.509960 38 H 3.744679 5.588625 5.044689 5.591314 3.222820 39 H 4.670510 7.182330 3.363508 7.316370 4.219316 40 H 4.586925 8.499824 2.156208 9.956155 5.816188 41 H 5.637994 9.353354 2.136689 9.739546 5.280772 42 H 1.077129 6.817872 4.894069 8.228476 3.142867 43 H 7.506553 1.076265 9.766452 2.938547 8.438343 44 H 3.127194 8.502547 5.730906 8.723084 1.077017 45 H 9.006395 2.722207 11.278187 2.156294 9.524948 46 H 7.535294 4.024985 8.783371 2.139035 7.321015 47 H 10.824915 5.058450 13.115070 3.397051 10.979432 48 H 9.656267 5.881783 11.060896 3.397835 9.150872 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366442 33 H 5.699352 4.992707 6.805591 6.223952 7.036271 34 H 6.921594 6.437948 8.156846 7.749699 8.526893 35 H 6.170784 4.572763 7.095823 5.753434 6.921186 36 H 7.649777 6.266603 8.689788 7.495029 8.626088 37 H 6.513917 5.464368 7.587805 6.704139 7.674509 38 H 6.889924 5.285908 7.752687 6.363107 7.526825 39 H 8.694265 6.918755 9.574093 7.988483 9.264270 40 H 11.120965 10.205851 12.350388 11.529917 12.542393 41 H 11.113012 9.383738 12.036151 10.452865 11.739899 42 H 9.186297 8.616908 10.345266 9.841781 10.648079 43 H 2.911306 4.307342 4.244289 5.305647 5.283324 44 H 9.822318 8.478629 10.597183 9.359934 10.388446 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353779 3.321063 0.000000 34 H 9.896286 2.563568 1.772995 0.000000 35 H 8.156650 3.051466 4.239085 4.683859 0.000000 36 H 9.894950 2.504063 4.717408 4.515153 1.770931 37 H 8.972065 2.479232 4.892862 4.822441 1.768374 38 H 8.698477 4.021748 2.540861 3.480893 3.450642 39 H 10.410058 4.273446 4.487585 4.651952 3.447231 40 H 13.895257 4.515573 6.118433 4.701898 6.463243 41 H 12.877267 5.761167 6.552453 6.205405 5.490121 42 H 11.947984 4.685824 3.632259 2.541239 6.706202 43 H 6.616601 5.156179 4.594622 5.161003 5.901272 44 H 11.411787 6.843176 4.766499 5.174297 7.101726 45 H 4.570690 6.835718 5.863966 6.895728 6.655752 46 H 4.585742 5.542425 4.546419 5.975032 3.686274 47 H 2.666959 8.938335 7.671316 8.973354 8.122363 48 H 2.667270 8.012598 6.738347 8.308549 5.951015 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052686 4.603195 2.386701 0.000000 40 H 4.987678 6.187949 5.968679 4.938585 0.000000 41 H 4.433096 6.198560 4.711741 2.494348 4.285583 42 H 6.208416 6.989263 4.556679 5.338021 4.228542 43 H 6.830613 5.666808 6.563650 8.233913 9.337642 44 H 7.101284 8.264535 3.740178 4.576375 6.584160 45 H 7.984599 6.762854 7.384501 9.194505 11.159281 46 H 5.409917 4.812819 4.422490 5.913445 9.450800 47 H 9.684508 8.516932 8.763540 10.624105 13.250557 48 H 7.715698 7.083214 6.482915 7.969851 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392204 7.464408 0.000000 44 H 5.476650 4.155445 9.289783 0.000000 45 H 11.552520 9.163686 2.249092 10.215597 0.000000 46 H 8.370957 8.092444 4.774349 7.763936 4.281442 47 H 13.082162 11.136278 4.693241 11.498804 2.449258 48 H 10.394251 10.294734 6.323541 9.403963 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258353625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860144668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3400 3104. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000570 -0.000003373 -0.000001976 2 9 0.000000426 -0.000003552 -0.000000818 3 9 0.000000260 -0.000000183 -0.000000652 4 8 -0.000000220 0.000001348 0.000000628 5 7 -0.000000528 -0.000001880 0.000003009 6 7 0.000000304 0.000000152 -0.000001259 7 7 -0.000000938 -0.000000040 0.000003788 8 7 -0.000000975 -0.000002389 0.000005096 9 7 -0.000000368 0.000005231 0.000000569 10 6 0.000000156 -0.000000335 -0.000000080 11 6 0.000000508 -0.000000666 -0.000001877 12 6 -0.000000157 -0.000002010 0.000001339 13 6 0.000000183 -0.000000250 -0.000000192 14 6 0.000000723 0.000001030 -0.000003201 15 6 0.000000624 -0.000000983 -0.000001917 16 6 0.000000129 -0.000001928 -0.000000554 17 6 -0.000000219 0.000001355 -0.000000108 18 6 0.000000262 -0.000000582 -0.000001558 19 6 0.000000214 -0.000001902 -0.000000883 20 6 -0.000000063 0.000001394 -0.000000011 21 6 -0.000001027 -0.000002869 0.000003785 22 6 0.000000562 -0.000002476 -0.000001666 23 6 0.000000132 -0.000000214 -0.000000598 24 6 0.000000188 0.000000620 -0.000000930 25 6 -0.000001248 -0.000000716 0.000005378 26 6 0.000000189 -0.000000068 -0.000000983 27 6 0.000000002 0.000002514 -0.000000462 28 6 0.000000101 0.000001120 -0.000000604 29 6 -0.000000181 0.000003697 -0.000000061 30 6 -0.000000089 0.000003024 -0.000000180 31 6 -0.000000392 0.000004170 0.000000322 32 1 0.000000663 -0.000001908 -0.000002470 33 1 -0.000000298 -0.000001656 0.000001687 34 1 -0.000000048 -0.000003315 0.000000825 35 1 0.000000516 0.000002259 -0.000002662 36 1 0.000000705 0.000001327 -0.000003321 37 1 0.000001040 0.000000744 -0.000004560 38 1 -0.000000561 0.000001470 0.000001956 39 1 -0.000000217 0.000002605 0.000000430 40 1 0.000000447 -0.000003177 -0.000001144 41 1 -0.000000148 0.000002692 0.000000157 42 1 -0.000000494 -0.000004442 0.000003120 43 1 0.000000604 -0.000003423 -0.000001617 44 1 -0.000001503 0.000000333 0.000006349 45 1 0.000000394 -0.000001515 -0.000001302 46 1 -0.000000024 0.000003033 -0.000000442 47 1 0.000000119 0.000000576 -0.000000602 48 1 -0.000000325 0.000005157 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006349 RMS 0.000001893 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 0.000000040 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -1.77D-11 DEPred=-1.29D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.37598516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D108 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13343 D112 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000024 0.000004 NO Predicted change in Energy=-5.734643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570527 2.601834 2 9 0 -3.556455 -0.945726 1.733669 3 9 0 -6.924677 -0.955653 -1.506373 4 8 0 -0.782362 0.315517 -1.214393 5 7 0 -2.183170 1.986174 0.810069 6 7 0 1.563170 -1.044161 0.236826 7 7 0 -1.974599 2.727560 -0.298824 8 7 0 -3.796946 3.457351 0.804296 9 7 0 8.658675 0.774935 -1.744826 10 6 0 -1.502781 -0.184674 -0.115632 11 6 0 -0.864161 -1.546712 0.272615 12 6 0 -1.375806 0.813213 1.054978 13 6 0 -2.968338 -0.395546 -0.486547 14 6 0 -0.773681 -2.474275 -0.935770 15 6 0 0.491470 -1.365354 0.888604 16 6 0 -3.929329 -0.768443 0.445796 17 6 0 -3.407582 -0.220063 -1.795906 18 6 0 2.655852 -0.935383 1.065376 19 6 0 -5.260858 -0.963137 0.138705 20 6 0 -4.734910 -0.405282 -2.157408 21 6 0 -3.278541 2.424614 1.443597 22 6 0 2.396178 -1.184081 2.385809 23 6 0 -5.638404 -0.773936 -1.178595 24 6 0 3.952377 -0.572936 0.483684 25 6 0 -2.967381 3.596910 -0.254080 26 6 0 5.120597 -0.540853 1.252525 27 6 0 4.028755 -0.250175 -0.875003 28 6 0 6.331275 -0.193848 0.685531 29 6 0 5.234874 0.097508 -1.453329 30 6 0 6.394900 0.127995 -0.674323 31 6 0 7.643784 0.485091 -1.264962 32 1 0 -1.519392 -1.987154 1.024931 33 1 0 -0.332455 1.112523 1.137361 34 1 0 -1.699278 0.378667 1.995711 35 1 0 -0.097715 -2.051166 -1.674362 36 1 0 -1.754219 -2.608802 -1.389348 37 1 0 -0.395104 -3.448643 -0.632361 38 1 0 -1.020610 1.253132 -1.304492 39 1 0 -2.679140 0.062779 -2.540891 40 1 0 -5.972221 -1.247789 0.898244 41 1 0 -5.068744 -0.268277 -3.174901 42 1 0 -3.646955 1.972277 2.349064 43 1 0 3.070684 -1.162188 3.224205 44 1 0 -3.088479 4.355622 -1.008835 45 1 0 5.089048 -0.794265 2.302638 46 1 0 3.126062 -0.275500 -1.466753 47 1 0 7.228964 -0.172804 1.286071 48 1 0 5.285557 0.346301 -2.503441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431156 0.000000 3 F 8.721179 4.673638 0.000000 4 O 4.522114 4.239976 6.279265 0.000000 5 N 4.942360 3.366747 6.041701 2.975199 0.000000 6 N 2.557715 5.334865 8.665456 3.075107 4.852484 7 N 5.854600 4.486237 6.287091 2.842120 1.350111 8 N 7.009128 4.506513 5.881879 4.799370 2.183729 9 N 9.329628 12.816786 15.680965 9.467079 11.204471 10 C 3.788370 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121588 6.343817 2.384487 3.809189 12 C 3.545018 2.882659 6.362341 2.397900 1.444871 13 C 4.969675 2.361766 4.123880 2.411195 2.823170 14 C 3.953953 4.148035 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978351 4.288660 16 C 5.208526 1.352435 3.580241 3.719489 3.281719 17 C 6.196511 3.606473 3.604841 2.741675 3.627364 18 C 2.533882 6.248158 9.919720 4.310848 5.658339 19 C 6.518456 2.334353 2.339793 4.850027 4.315244 20 C 7.350034 4.101380 2.349858 4.126920 4.586541 21 C 5.786262 3.394196 5.781249 4.212377 1.339189 22 C 1.710788 5.992990 10.103445 5.031239 5.788255 23 C 7.460365 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621286 11.064227 5.107893 6.655863 25 C 6.973559 4.993365 6.160703 4.057592 2.083716 26 C 4.694503 8.699807 12.364150 6.454764 7.741229 27 C 4.962209 8.051359 10.994272 4.856134 6.813863 28 C 6.065378 9.971516 13.457528 7.380582 8.789982 29 C 6.276752 9.409185 12.205190 6.025923 7.982318 30 C 6.749415 10.294696 13.389464 7.199995 8.901659 31 C 8.172470 11.682653 14.641520 8.428004 10.155197 32 H 2.789560 2.395101 6.057111 3.295464 4.034117 33 H 3.240599 3.871194 7.397572 2.523566 2.072566 34 H 3.183509 2.296038 6.430381 3.339085 2.055231 35 H 4.384608 4.979915 6.916342 2.506292 5.178961 36 H 4.821513 3.970782 5.429570 3.086544 5.112264 37 H 3.909494 4.675129 7.043736 3.828528 5.900425 38 H 5.132749 4.527241 6.306940 0.971598 2.521957 39 H 6.389908 4.478686 4.486872 2.328356 3.895429 40 H 6.936105 2.573928 2.602825 5.817371 4.982289 41 H 8.297629 5.180735 2.588621 4.749471 5.411938 42 H 5.647382 2.983561 5.846420 4.863021 2.123997 43 H 2.443172 6.796140 11.060212 6.060588 6.583556 44 H 7.927265 5.987038 6.570663 4.656488 3.121263 45 H 4.424299 8.665528 12.604134 6.933583 7.927405 46 H 4.889406 7.439619 10.073804 3.960904 6.203791 47 H 6.763425 10.822339 14.447704 8.406671 9.668300 48 H 7.096958 9.889571 12.319864 6.203405 8.333691 6 7 8 9 10 6 N 0.000000 7 N 5.198905 0.000000 8 N 7.022570 2.251759 0.000000 9 N 7.588296 10.907345 12.993686 0.000000 10 C 3.203593 2.955888 4.401568 10.335875 0.000000 11 C 2.479067 4.452978 5.824480 10.007223 1.553615 12 C 3.571665 2.419928 3.593915 10.417829 1.543447 13 C 4.634495 3.282765 4.147009 11.753328 1.526402 14 C 2.980114 5.376522 6.881290 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844153 2.525774 16 C 5.503384 4.073998 4.243039 12.870069 2.558148 17 C 5.433187 3.603217 4.520623 12.107319 2.540244 18 C 1.375602 6.059642 7.810434 6.845167 4.387775 19 C 6.825215 4.961066 4.703910 14.153515 3.846276 20 C 6.768038 4.570378 4.956955 13.451812 3.829383 21 C 6.077077 2.197288 1.320604 12.465336 3.520355 22 C 2.309027 6.450726 7.899294 7.753629 4.738977 23 C 7.344325 5.143728 5.022610 14.391875 4.310510 24 C 2.447714 6.828956 8.740596 5.378871 5.501698 25 C 6.504339 1.320374 1.351967 12.056162 4.057658 26 C 3.733664 7.964358 9.783103 4.820105 6.772581 27 C 2.818810 6.726005 8.820850 4.821161 5.583801 28 C 4.864072 8.859522 10.766904 3.501709 7.874922 29 C 4.200172 7.760577 9.897433 3.502326 6.874959 30 C 5.054677 8.771958 10.823339 2.586346 7.923590 31 C 6.447313 9.923476 12.000269 1.159432 9.242792 32 H 3.318514 4.918137 5.905808 10.903841 2.133095 33 H 3.009260 2.714333 4.196647 9.447825 2.149971 34 H 3.970099 3.295146 3.911263 11.019792 2.194021 35 H 2.724929 5.315169 7.083207 9.201422 2.808495 36 H 4.012184 5.451107 6.766315 10.954652 2.749904 37 H 3.220537 6.383693 7.831301 10.052219 3.485320 38 H 3.785386 2.023709 4.124756 9.701089 1.926957 39 H 5.190205 3.553069 4.895190 11.388017 2.706831 40 H 7.567104 5.763450 5.184496 15.004678 4.704684 41 H 7.498277 5.178860 5.597481 13.841077 4.699171 42 H 6.380114 3.221574 2.148081 13.023904 3.914670 43 H 3.348277 7.279887 8.623250 7.724594 5.746880 44 H 7.235135 2.096529 2.143890 12.302789 4.891476 45 H 4.094123 8.310593 9.964043 5.620195 7.047825 46 H 2.436320 6.033172 8.186567 5.638310 4.822859 47 H 5.827641 9.779037 11.618125 3.482617 8.843545 48 H 4.826864 7.952395 10.154389 3.483841 7.215615 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844048 4.482839 17 C 3.536633 3.650111 1.392175 3.571938 4.870410 18 C 3.659601 4.394538 5.859300 4.258458 2.213747 19 C 4.437279 4.369052 2.443102 4.855183 5.814929 20 C 4.710687 4.804970 2.431594 4.632976 6.124947 21 C 4.792897 2.523498 3.431470 5.994566 5.374464 22 C 3.902166 4.470811 6.135980 4.769223 2.429485 23 C 5.049415 5.067310 2.784126 5.159036 6.496033 24 C 4.918519 5.535099 6.990645 5.288247 3.573482 25 C 5.581916 3.463482 3.999218 6.491248 6.155765 26 C 6.147300 6.638958 8.275044 6.577937 4.716043 27 C 5.190247 5.836514 7.009376 5.292797 4.106863 28 C 7.333147 7.781373 9.375354 7.636057 5.959614 29 C 6.548325 7.106681 8.274688 6.556269 5.488579 30 C 7.509680 7.990236 9.379744 7.630774 6.286758 31 C 8.881300 9.318948 10.677012 8.928602 7.695298 32 H 1.090549 2.804208 2.630062 2.153536 2.109215 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753731 3.735309 39 H 3.714893 3.897705 2.124624 3.555817 4.884032 40 H 5.154906 5.039775 3.415740 5.647362 6.464767 41 H 5.585542 5.718329 3.413964 5.322377 6.973638 42 H 4.943568 2.859406 3.756034 6.230381 5.513554 43 H 4.933837 5.327197 7.129321 5.814301 3.485492 44 H 6.436401 4.443111 4.781299 7.211874 7.010412 45 H 6.334655 6.777534 8.535807 6.905165 4.843899 46 H 4.534673 5.273636 6.173891 4.508275 3.698184 47 H 8.271238 8.664162 10.352621 8.618333 6.853757 48 H 7.007782 7.566644 8.529067 6.864955 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616370 6.742688 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080266 2.420736 0.000000 21 C 3.408041 4.183939 6.830055 4.136325 4.805888 22 C 6.629362 7.218012 1.368512 7.983013 8.491158 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884222 7.712979 1.466531 9.227946 9.081434 25 C 4.524541 4.140082 7.341892 5.119409 4.771201 26 C 9.088661 9.062321 2.503127 10.449571 10.429623 27 C 8.083577 7.493202 2.473751 9.371918 8.858355 28 C 10.279476 10.050053 3.768673 11.630494 11.427487 29 C 9.398891 8.655071 3.749945 10.668643 10.007254 30 C 10.423434 9.872576 4.258850 11.734918 11.240845 31 C 11.765840 11.086561 5.685745 13.061296 12.442721 32 H 2.761965 3.826878 4.305871 3.979017 4.792615 33 H 4.117498 4.453790 3.623408 5.440114 5.704459 34 H 2.948088 4.201564 4.643211 4.234827 5.203656 35 H 4.563082 3.784565 4.041443 5.579343 4.944274 36 H 3.389067 2.933424 5.317399 4.164094 3.785490 37 H 4.564717 4.566464 4.301990 5.517957 5.515589 38 H 3.951065 2.847705 4.891038 4.997437 4.156179 39 H 3.342784 1.079644 6.516412 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837101 3.391125 1.079587 42 H 3.348687 4.695149 7.058875 4.013356 5.210060 43 H 7.541537 8.249670 2.209993 8.886762 9.511150 44 H 5.392497 4.653837 8.080496 5.858778 5.166833 45 H 9.207586 9.450952 2.733345 10.575050 10.795993 46 H 7.326621 6.542165 2.658612 8.566842 7.892321 47 H 11.205728 11.074156 4.641507 12.567289 12.451742 48 H 9.739342 8.740254 4.614598 10.950911 10.054570 21 22 23 24 25 21 C 0.000000 22 C 6.790646 0.000000 23 C 4.761887 8.799301 0.000000 24 C 7.886249 2.532456 9.735844 0.000000 25 C 2.086434 7.654714 5.205130 8.112642 0.000000 26 C 8.909322 3.020022 11.032713 1.398886 9.209034 27 C 8.119543 3.764357 9.686096 1.398585 8.008216 28 C 9.988973 4.399602 12.127848 2.417355 10.085520 29 C 9.289017 4.943647 10.911602 2.417914 8.997833 30 C 10.165408 5.203435 12.077590 2.792526 9.993112 31 C 11.419074 6.606939 13.342006 4.219439 11.104149 32 H 4.767975 4.222393 4.826353 5.677431 5.908833 33 H 3.239566 3.778684 6.088963 4.650576 3.879577 34 H 2.642877 4.400808 5.188586 5.927308 4.126346 35 H 6.314423 4.843173 5.707569 4.821366 6.492530 36 H 5.973644 5.788561 4.300935 6.341786 6.424286 37 H 6.864325 4.693490 5.911398 5.330651 7.509961 38 H 3.744679 5.588629 5.044687 5.591306 3.222821 39 H 4.670513 7.182331 3.363508 7.316366 4.219320 40 H 4.586924 8.499824 2.156208 9.956151 5.816186 41 H 5.637998 9.353355 2.136689 9.739542 5.280776 42 H 1.077129 6.817873 4.894071 8.228463 3.142867 43 H 7.506556 1.076265 9.766453 2.938547 8.438348 44 H 3.127194 8.502551 5.730907 8.723070 1.077017 45 H 9.006424 2.722209 11.278192 2.156294 9.524981 46 H 7.535231 4.024983 8.783355 2.139035 7.320941 47 H 10.824928 5.058451 13.115071 3.397050 10.979447 48 H 9.656204 5.881781 11.060880 3.397834 9.150796 26 27 28 29 30 26 C 0.000000 27 C 2.408940 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447151 1.426914 32 H 6.799488 6.116273 8.060033 7.490508 8.366442 33 H 5.699359 4.992666 6.805591 6.223913 7.036250 34 H 6.921599 6.437919 8.156846 7.749670 8.526877 35 H 6.170777 4.572778 7.095818 5.753448 6.921190 36 H 7.649771 6.266616 8.689784 7.495041 8.626092 37 H 6.513908 5.464395 7.587801 6.704166 7.674520 38 H 6.889931 5.285876 7.752688 6.363073 7.526809 39 H 8.694267 6.918741 9.574092 7.988468 9.264261 40 H 11.120966 10.205840 12.350388 11.529905 12.542386 41 H 11.113013 9.383728 12.036150 10.452854 11.739892 42 H 9.186304 8.616869 10.345265 9.841739 10.648056 43 H 2.911309 4.307340 4.244291 5.305646 5.283323 44 H 9.822329 8.478579 10.597185 9.359878 10.388417 45 H 1.080718 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353755 3.321063 0.000000 34 H 9.896268 2.563568 1.772995 0.000000 35 H 8.156655 3.051466 4.239083 4.683858 0.000000 36 H 9.894954 2.504063 4.717408 4.515154 1.770931 37 H 8.972078 2.479232 4.892860 4.822441 1.768374 38 H 8.698459 4.021748 2.540862 3.480893 3.450642 39 H 10.410048 4.273445 4.487586 4.651953 3.447230 40 H 13.895249 4.515573 6.118432 4.701898 6.463246 41 H 12.877259 5.761165 6.552453 6.205406 5.490122 42 H 11.947958 4.685824 3.632259 2.541239 6.706203 43 H 6.616600 5.156179 4.594626 5.161005 5.901270 44 H 11.411752 6.843176 4.766499 5.174297 7.101728 45 H 4.570690 6.835715 5.863992 6.895748 6.655737 46 H 4.585743 5.542427 4.546357 5.974989 3.686303 47 H 2.666959 8.938333 7.671326 8.973361 8.122354 48 H 2.667270 8.012600 6.738294 8.308510 5.951036 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052684 4.603194 2.386701 0.000000 40 H 4.987682 6.187951 5.968677 4.938585 0.000000 41 H 4.433095 6.198559 4.711741 2.494348 4.285583 42 H 6.208418 6.989263 4.556679 5.338025 4.228542 43 H 6.830612 5.666804 6.563655 8.233915 9.337642 44 H 7.101285 8.264536 3.740179 4.576380 6.584159 45 H 7.984586 6.762830 7.384521 9.194512 11.159287 46 H 5.409939 4.812864 4.422435 5.913423 9.450784 47 H 9.684500 8.516920 8.763549 10.624108 13.250559 48 H 7.715717 7.083252 6.482867 7.969830 11.868031 41 42 43 44 45 41 H 0.000000 42 H 6.128275 0.000000 43 H 10.392205 7.464410 0.000000 44 H 5.476654 4.155445 9.289788 0.000000 45 H 11.552525 9.163714 2.249098 10.215632 0.000000 46 H 8.370941 8.092386 4.774345 7.763858 4.281442 47 H 13.082164 11.136289 4.693244 11.498820 2.449258 48 H 10.394234 10.294677 6.323538 9.403881 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898393 0.0621371 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9262830265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8864621291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3000 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000794 -0.000003300 -0.000002098 2 9 0.000000339 -0.000003514 -0.000001028 3 9 0.000000113 -0.000000203 -0.000000703 4 8 -0.000000289 0.000001468 0.000000655 5 7 -0.000000706 -0.000001860 0.000003073 6 7 0.000000319 0.000000210 -0.000001551 7 7 -0.000000872 -0.000000470 0.000004241 8 7 -0.000001237 -0.000002348 0.000005265 9 7 -0.000000414 0.000005192 0.000000589 10 6 -0.000000075 -0.000000297 0.000000028 11 6 0.000000432 -0.000000648 -0.000001918 12 6 -0.000000310 -0.000001757 0.000001341 13 6 -0.000000093 -0.000000363 -0.000000130 14 6 0.000000700 0.000001000 -0.000003225 15 6 0.000000337 -0.000001135 -0.000001693 16 6 0.000000327 -0.000001869 -0.000000739 17 6 0.000000044 0.000001345 0.000000256 18 6 0.000000398 -0.000000648 -0.000001067 19 6 0.000000474 -0.000001898 -0.000000699 20 6 -0.000000036 0.000001438 -0.000000165 21 6 -0.000000435 -0.000003169 0.000003557 22 6 0.000000488 -0.000002498 -0.000001637 23 6 0.000000068 -0.000000251 -0.000000470 24 6 0.000000211 0.000000617 -0.000000877 25 6 -0.000001262 -0.000000501 0.000005159 26 6 0.000000298 -0.000000037 -0.000000910 27 6 -0.000000003 0.000002519 -0.000000611 28 6 0.000000075 0.000001128 -0.000000534 29 6 -0.000000141 0.000003682 -0.000000142 30 6 -0.000000112 0.000003002 -0.000000159 31 6 -0.000000278 0.000004238 0.000000270 32 1 0.000000741 -0.000001900 -0.000002511 33 1 -0.000000345 -0.000001668 0.000001701 34 1 0.000000029 -0.000003284 0.000000686 35 1 0.000000527 0.000002255 -0.000002679 36 1 0.000000744 0.000001338 -0.000003298 37 1 0.000001049 0.000000730 -0.000004559 38 1 -0.000000491 0.000001431 0.000001898 39 1 -0.000000236 0.000002611 0.000000392 40 1 0.000000420 -0.000003185 -0.000001165 41 1 -0.000000191 0.000002703 0.000000078 42 1 -0.000000484 -0.000004374 0.000003030 43 1 0.000000526 -0.000003421 -0.000001737 44 1 -0.000001533 0.000000428 0.000006276 45 1 0.000000384 -0.000001472 -0.000001331 46 1 -0.000000067 0.000003005 -0.000000479 47 1 0.000000097 0.000000606 -0.000000608 48 1 -0.000000325 0.000005125 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000052 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.77D-11 DEPred=-5.73D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.55262100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13707 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 0.00000 0.00000 -1.01275 D11 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0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.250160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570507 2.601825 2 9 0 -3.556457 -0.945751 1.733660 3 9 0 -6.924675 -0.955657 -1.506386 4 8 0 -0.782367 0.315544 -1.214384 5 7 0 -2.183189 1.986170 0.810095 6 7 0 1.563176 -1.044156 0.236816 7 7 0 -1.974621 2.727568 -0.298790 8 7 0 -3.796976 3.457335 0.804334 9 7 0 8.658701 0.774877 -1.744831 10 6 0 -1.502785 -0.184662 -0.115629 11 6 0 -0.864156 -1.546701 0.272603 12 6 0 -1.375817 0.813213 1.054992 13 6 0 -2.968340 -0.395539 -0.486548 14 6 0 -0.773672 -2.474250 -0.935792 15 6 0 0.491473 -1.365344 0.888594 16 6 0 -3.929330 -0.768453 0.445789 17 6 0 -3.407584 -0.220040 -1.795905 18 6 0 2.655856 -0.935373 1.065368 19 6 0 -5.260858 -0.963152 0.138694 20 6 0 -4.734910 -0.405263 -2.157412 21 6 0 -3.278565 2.424595 1.443625 22 6 0 2.396178 -1.184063 2.385802 23 6 0 -5.638403 -0.773935 -1.178605 24 6 0 3.952385 -0.572937 0.483677 25 6 0 -2.967410 3.596910 -0.254040 26 6 0 5.120589 -0.540775 1.252540 27 6 0 4.028784 -0.250265 -0.875030 28 6 0 6.331272 -0.193785 0.685546 29 6 0 5.234908 0.097403 -1.453355 30 6 0 6.394918 0.127965 -0.674329 31 6 0 7.643806 0.485046 -1.264967 32 1 0 -1.519385 -1.987156 1.024914 33 1 0 -0.332469 1.112529 1.137381 34 1 0 -1.699288 0.378653 1.995719 35 1 0 -0.097708 -2.051131 -1.674380 36 1 0 -1.754210 -2.608778 -1.389371 37 1 0 -0.395091 -3.448621 -0.632394 38 1 0 -1.020619 1.253160 -1.304472 39 1 0 -2.679142 0.062816 -2.540886 40 1 0 -5.972220 -1.247819 0.898228 41 1 0 -5.068743 -0.268246 -3.174903 42 1 0 -3.646976 1.972246 2.349086 43 1 0 3.070683 -1.162172 3.224199 44 1 0 -3.088512 4.355630 -1.008788 45 1 0 5.089024 -0.794110 2.302671 46 1 0 3.126103 -0.275648 -1.466797 47 1 0 7.228947 -0.172680 1.286103 48 1 0 5.285606 0.346124 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522104 4.239977 6.279265 0.000000 5 N 4.942341 3.366749 6.041698 2.975198 0.000000 6 N 2.557715 5.334873 8.665460 3.075116 4.852502 7 N 5.854581 4.486238 6.287087 2.842119 1.350110 8 N 7.009110 4.506513 5.881872 4.799368 2.183729 9 N 9.329629 12.816807 15.680982 9.467107 11.204528 10 C 3.788360 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121588 6.343818 2.384487 3.809189 12 C 3.545001 2.882661 6.362340 2.397899 1.444871 13 C 4.969669 2.361766 4.123880 2.411195 2.823168 14 C 3.953961 4.148033 6.361331 2.803684 4.993016 15 C 1.743805 4.156433 7.804039 2.978350 4.288662 16 C 5.208521 1.352435 3.580241 3.719489 3.281718 17 C 6.196505 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248164 9.919723 4.310851 5.658351 19 C 6.518453 2.334352 2.339794 4.850027 4.315243 20 C 7.350030 4.101380 2.349859 4.126919 4.586538 21 C 5.786245 3.394198 5.781245 4.212376 1.339189 22 C 1.710787 5.992991 10.103445 5.031233 5.788249 23 C 7.460362 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064233 5.107904 6.655888 25 C 6.973541 4.993365 6.160697 4.057590 2.083716 26 C 4.694502 8.699805 12.364149 6.454756 7.741212 27 C 4.962212 8.051388 10.994292 4.856179 6.813948 28 C 6.065377 9.971518 13.457531 7.380583 8.789980 29 C 6.276754 9.409215 12.205212 6.025968 7.982406 30 C 6.749415 10.294714 13.389477 7.200018 8.901705 31 C 8.172471 11.682673 14.641535 8.428030 10.155249 32 H 2.789562 2.395101 6.057114 3.295463 4.034117 33 H 3.240579 3.871196 7.397572 2.523567 2.072565 34 H 3.183492 2.296040 6.430381 3.339084 2.055231 35 H 4.384614 4.979914 6.916340 2.506294 5.178961 36 H 4.821520 3.970778 5.429568 3.086545 5.112261 37 H 3.909509 4.675126 7.043734 3.828529 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521956 39 H 6.389902 4.478686 4.486872 2.328355 3.895424 40 H 6.936103 2.573927 2.602825 5.817371 4.982289 41 H 8.297626 5.180735 2.588622 4.749471 5.411934 42 H 5.647366 2.983563 5.846417 4.863020 2.123997 43 H 2.443171 6.796140 11.060211 6.060582 6.583549 44 H 7.927246 5.987039 6.570655 4.656486 3.121264 45 H 4.424297 8.665513 12.604125 6.933559 7.927346 46 H 4.889411 7.439662 10.073834 3.960980 6.203921 47 H 6.763423 10.822333 14.447701 8.406661 9.668274 48 H 7.096961 9.889611 12.319895 6.203468 8.333814 6 7 8 9 10 6 N 0.000000 7 N 5.198922 0.000000 8 N 7.022587 2.251759 0.000000 9 N 7.588299 10.907409 12.993756 0.000000 10 C 3.203602 2.955886 4.401567 10.335899 0.000000 11 C 2.479067 4.452977 5.824479 10.007226 1.553616 12 C 3.571682 2.419927 3.593915 10.417871 1.543447 13 C 4.634501 3.282762 4.147005 11.753350 1.526402 14 C 2.980107 5.376520 6.881287 10.009047 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525775 16 C 5.503390 4.073997 4.243037 12.870089 2.558148 17 C 5.433192 3.603211 4.520615 12.107340 2.540244 18 C 1.375602 6.059652 7.810446 6.845168 4.387780 19 C 6.825220 4.961064 4.703906 14.153533 3.846275 20 C 6.768043 4.570372 4.956947 13.451831 3.829383 21 C 6.077095 2.197287 1.320604 12.465397 3.520354 22 C 2.309027 6.450719 7.899289 7.753629 4.738973 23 C 7.344330 5.143724 5.022603 14.391894 4.310510 24 C 2.447715 6.828982 8.740624 5.378871 5.501710 25 C 6.504356 1.320374 1.351967 12.056234 4.057656 26 C 3.733667 7.964339 9.783084 4.820105 6.772576 27 C 2.818810 6.726100 8.820946 4.821161 5.583838 28 C 4.864075 8.859519 10.766903 3.501709 7.874923 29 C 4.200172 7.760676 9.897537 3.502326 6.874996 30 C 5.054679 8.772009 10.823393 2.586346 7.923610 31 C 6.447315 9.923535 12.000334 1.159432 9.242815 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009282 2.714333 4.196647 9.447872 2.149971 34 H 3.970113 3.295145 3.911263 11.019829 2.194021 35 H 2.724923 5.315169 7.083206 9.201412 2.808496 36 H 4.012179 5.451104 6.766310 10.954642 2.749904 37 H 3.220526 6.383691 7.831298 10.052194 3.485320 38 H 3.785397 2.023708 4.124755 9.701129 1.926958 39 H 5.190210 3.553062 4.895182 11.388038 2.706831 40 H 7.567109 5.763449 5.184494 15.004696 4.704684 41 H 7.498281 5.178854 5.597470 13.841096 4.699171 42 H 6.380130 3.221573 2.148080 13.023960 3.914669 43 H 3.348277 7.279878 8.623243 7.724595 5.746876 44 H 7.235152 2.096529 2.143890 12.302868 4.891474 45 H 4.094128 8.310529 9.963975 5.620195 7.047804 46 H 2.436318 6.033319 8.186711 5.638310 4.822919 47 H 5.827644 9.779008 11.618094 3.482617 8.843537 48 H 4.826863 7.952538 10.154536 3.483841 7.215667 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389898 3.844045 4.482840 17 C 3.536634 3.650109 1.392175 3.571939 4.870410 18 C 3.659602 4.394548 5.859304 4.258456 2.213747 19 C 4.437279 4.369051 2.443102 4.855180 5.814931 20 C 4.710689 4.804969 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431467 5.994565 5.374466 22 C 3.902166 4.470807 6.135977 4.769227 2.429485 23 C 5.049416 5.067310 2.784127 5.159034 6.496034 24 C 4.918520 5.535120 6.990654 5.288242 3.573483 25 C 5.581915 3.463482 3.999214 6.491245 6.155766 26 C 6.147303 6.638945 8.275040 6.577951 4.716045 27 C 5.190248 5.836582 7.009406 5.292768 4.106865 28 C 7.333150 7.781372 9.375355 7.636065 5.959616 29 C 6.548327 7.106748 8.274720 6.556242 5.488581 30 C 7.509683 7.990271 9.379761 7.630765 6.286760 31 C 8.881303 9.318987 10.677032 8.928591 7.695300 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623096 34 H 2.715431 1.085561 2.893357 4.193993 3.011094 35 H 2.152355 4.157824 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897703 2.124624 3.555819 4.884032 40 H 5.154905 5.039776 3.415740 5.647359 6.464769 41 H 5.585544 5.718327 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756032 6.230380 5.513557 43 H 4.933836 5.327191 7.129318 5.814305 3.485492 44 H 6.436399 4.443110 4.781295 7.211871 7.010413 45 H 6.334661 6.777489 8.535791 6.905195 4.843903 46 H 4.534673 5.273739 6.173938 4.508222 3.698186 47 H 8.271242 8.664143 10.352615 8.618351 6.853759 48 H 7.007783 7.566736 8.529111 6.864913 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183934 6.830067 4.136323 4.805882 22 C 6.629361 7.218009 1.368512 7.983012 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712987 1.466531 9.227953 9.081441 25 C 4.524539 4.140074 7.341904 5.119405 4.771192 26 C 9.088658 9.062318 2.503128 10.449568 10.429621 27 C 8.083604 7.493230 2.473752 9.371941 8.858378 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398920 8.655101 3.749947 10.668668 10.007279 30 C 10.423450 9.872592 4.258851 11.734932 11.240860 31 C 11.765858 11.086580 5.685746 13.061313 12.442738 32 H 2.761966 3.826880 4.305871 3.979018 4.792618 33 H 4.117499 4.453789 3.623421 5.440114 5.704457 34 H 2.948088 4.201562 4.643221 4.234827 5.203655 35 H 4.563080 3.784566 4.041442 5.579341 4.944274 36 H 3.389063 2.933424 5.317397 4.164089 3.785490 37 H 4.564714 4.566464 4.301987 5.517953 5.515590 38 H 3.951067 2.847705 4.891042 4.997438 4.156180 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695144 7.058887 4.013354 5.210055 43 H 7.541535 8.249666 2.209993 8.886761 9.511147 44 H 5.392494 4.653828 8.080508 5.858775 5.166823 45 H 9.207572 9.450938 2.733346 10.575038 10.795982 46 H 7.326662 6.542207 2.658614 8.566877 7.892356 47 H 11.205723 11.074151 4.641507 12.567284 12.451738 48 H 9.739381 8.740295 4.614599 10.950946 10.054606 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761882 8.799300 0.000000 24 C 7.886275 2.532457 9.735851 0.000000 25 C 2.086434 7.654707 5.205124 8.112670 0.000000 26 C 8.909305 3.020019 11.032712 1.398887 9.209014 27 C 8.119630 3.764360 9.686119 1.398585 8.008316 28 C 9.988972 4.399600 12.127850 2.417355 10.085518 29 C 9.289108 4.943649 10.911627 2.417915 8.997940 30 C 10.165456 5.203435 12.077604 2.792527 9.993168 31 C 11.419129 6.606939 13.342023 4.219440 11.104215 32 H 4.767975 4.222394 4.826356 5.677431 5.908832 33 H 3.239565 3.778678 6.088963 4.650602 3.879577 34 H 2.642878 4.400805 5.188585 5.927327 4.126346 35 H 6.314423 4.843176 5.707567 4.821362 6.492529 36 H 5.973639 5.788564 4.300933 6.341781 6.424282 37 H 6.864324 4.693497 5.911396 5.330641 7.509959 38 H 3.744678 5.588621 5.044689 5.591322 3.222820 39 H 4.670507 7.182328 3.363508 7.316373 4.219311 40 H 4.586923 8.499825 2.156208 9.956159 5.816185 41 H 5.637991 9.353353 2.136689 9.739549 5.280765 42 H 1.077129 6.817870 4.894067 8.228487 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438339 44 H 3.127194 8.502544 5.730900 8.723099 1.077017 45 H 9.006362 2.722204 11.278181 2.156294 9.524913 46 H 7.535360 4.024988 8.783389 2.139035 7.321093 47 H 10.824900 5.058448 13.115068 3.397051 10.979415 48 H 9.656332 5.881784 11.060914 3.397835 9.150950 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699344 4.992748 6.805590 6.223993 7.036291 34 H 6.921588 6.437977 8.156845 7.749728 8.526908 35 H 6.170791 4.572748 7.095828 5.753420 6.921182 36 H 7.649784 6.266590 8.689792 7.495017 8.626085 37 H 6.513929 5.464342 7.587811 6.704114 7.674500 38 H 6.889917 5.285942 7.752685 6.363141 7.526841 39 H 8.694263 6.918769 9.574093 7.988498 9.264278 40 H 11.120964 10.205863 12.350390 11.529929 12.542400 41 H 11.113011 9.383749 12.036152 10.452878 11.739905 42 H 9.186288 8.616947 10.345264 9.841822 10.648101 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822307 8.478683 10.597182 9.359992 10.388477 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353801 3.321064 0.000000 34 H 9.896302 2.563568 1.772995 0.000000 35 H 8.156645 3.051466 4.239087 4.683859 0.000000 36 H 9.894945 2.504063 4.717409 4.515152 1.770931 37 H 8.972055 2.479231 4.892863 4.822440 1.768374 38 H 8.698496 4.021748 2.540861 3.480893 3.450643 39 H 10.410068 4.273447 4.487585 4.651951 3.447232 40 H 13.895265 4.515574 6.118433 4.701898 6.463243 41 H 12.877275 5.761168 6.552452 6.205404 5.490122 42 H 11.948009 4.685824 3.632258 2.541239 6.706202 43 H 6.616601 5.156178 4.594618 5.161000 5.901273 44 H 11.411823 6.843174 4.766499 5.174297 7.101726 45 H 4.570689 6.835722 5.863938 6.895707 6.655767 46 H 4.585742 5.542423 4.546483 5.975076 3.686244 47 H 2.666959 8.938337 7.671304 8.973344 8.122372 48 H 2.667270 8.012596 6.738401 8.308588 5.950993 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052687 4.603196 2.386700 0.000000 40 H 4.987677 6.187947 5.968679 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208414 6.989262 4.556679 5.338019 4.228542 43 H 6.830615 5.666812 6.563646 8.233911 9.337642 44 H 7.101280 8.264533 3.740177 4.576369 6.584156 45 H 7.984613 6.762881 7.384480 9.194497 11.159275 46 H 5.409894 4.812774 4.422546 5.913468 9.450817 47 H 9.684517 8.516947 8.763530 10.624102 13.250554 48 H 7.715679 7.083176 6.482965 7.969873 11.868064 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392202 7.464405 0.000000 44 H 5.476642 4.155445 9.289779 0.000000 45 H 11.552514 9.163655 2.249085 10.215560 0.000000 46 H 8.370973 8.092503 4.774352 7.764017 4.281443 47 H 13.082160 11.136263 4.693237 11.498786 2.449257 48 H 10.394268 10.294792 6.323543 9.404048 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254348097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856139133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3347 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000576 -0.000003323 -0.000002101 2 9 0.000000467 -0.000003565 -0.000000817 3 9 0.000000169 -0.000000193 -0.000000688 4 8 -0.000000121 0.000001323 0.000000594 5 7 -0.000000546 -0.000001693 0.000002889 6 7 0.000000317 0.000000158 -0.000001329 7 7 -0.000001124 -0.000000104 0.000003947 8 7 -0.000001057 -0.000002233 0.000004963 9 7 -0.000000425 0.000005224 0.000000611 10 6 0.000000051 -0.000000377 -0.000000028 11 6 0.000000549 -0.000000650 -0.000001947 12 6 -0.000000157 -0.000001971 0.000001370 13 6 0.000000163 -0.000000293 -0.000000291 14 6 0.000000703 0.000001046 -0.000003152 15 6 0.000000503 -0.000001024 -0.000001778 16 6 0.000000292 -0.000001895 -0.000000599 17 6 -0.000000160 0.000001344 -0.000000011 18 6 0.000000406 -0.000000525 -0.000001466 19 6 0.000000081 -0.000001928 -0.000000904 20 6 -0.000000043 0.000001394 -0.000000040 21 6 -0.000000812 -0.000003092 0.000003808 22 6 0.000000517 -0.000002508 -0.000001695 23 6 0.000000229 -0.000000201 -0.000000548 24 6 0.000000145 0.000000624 -0.000000992 25 6 -0.000001087 -0.000000709 0.000005349 26 6 0.000000178 -0.000000059 -0.000001029 27 6 -0.000000032 0.000002483 -0.000000343 28 6 0.000000066 0.000001115 -0.000000617 29 6 -0.000000201 0.000003701 -0.000000073 30 6 -0.000000142 0.000002991 -0.000000049 31 6 -0.000000197 0.000004212 0.000000192 32 1 0.000000639 -0.000001888 -0.000002452 33 1 -0.000000297 -0.000001696 0.000001670 34 1 -0.000000056 -0.000003284 0.000000868 35 1 0.000000513 0.000002269 -0.000002666 36 1 0.000000701 0.000001318 -0.000003334 37 1 0.000001048 0.000000731 -0.000004570 38 1 -0.000000568 0.000001465 0.000001943 39 1 -0.000000252 0.000002594 0.000000436 40 1 0.000000446 -0.000003178 -0.000001134 41 1 -0.000000155 0.000002689 0.000000173 42 1 -0.000000572 -0.000004449 0.000003209 43 1 0.000000616 -0.000003427 -0.000001626 44 1 -0.000001527 0.000000329 0.000006375 45 1 0.000000385 -0.000001524 -0.000001284 46 1 -0.000000039 0.000003032 -0.000000458 47 1 0.000000126 0.000000582 -0.000000612 48 1 -0.000000316 0.000005162 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000043 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -3.64D-12 DEPred=-2.25D-11 R= 1.62D-01 Trust test= 1.62D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.97781419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -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 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.613600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570524 2.601829 2 9 0 -3.556455 -0.945736 1.733666 3 9 0 -6.924678 -0.955652 -1.506376 4 8 0 -0.782363 0.315524 -1.214391 5 7 0 -2.183174 1.986172 0.810078 6 7 0 1.563172 -1.044161 0.236822 7 7 0 -1.974604 2.727562 -0.298813 8 7 0 -3.796951 3.457349 0.804312 9 7 0 8.658683 0.774920 -1.744826 10 6 0 -1.502783 -0.184671 -0.115632 11 6 0 -0.864160 -1.546710 0.272609 12 6 0 -1.375809 0.813212 1.054982 13 6 0 -2.968339 -0.395544 -0.486548 14 6 0 -0.773679 -2.474268 -0.935779 15 6 0 0.491470 -1.365353 0.888599 16 6 0 -3.929329 -0.768447 0.445793 17 6 0 -3.407584 -0.220055 -1.795906 18 6 0 2.655852 -0.935381 1.065372 19 6 0 -5.260858 -0.963142 0.138702 20 6 0 -4.734911 -0.405275 -2.157409 21 6 0 -3.278545 2.424609 1.443609 22 6 0 2.396177 -1.184077 2.385806 23 6 0 -5.638404 -0.773934 -1.178597 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967387 3.596912 -0.254065 26 6 0 5.120591 -0.540820 1.252532 27 6 0 4.028765 -0.250211 -0.875014 28 6 0 6.331272 -0.193819 0.685538 29 6 0 5.234886 0.097468 -1.453339 30 6 0 6.394905 0.127987 -0.674324 31 6 0 7.643791 0.485079 -1.264963 32 1 0 -1.519391 -1.987156 1.024924 33 1 0 -0.332459 1.112522 1.137367 34 1 0 -1.699281 0.378661 1.995713 35 1 0 -0.097714 -2.051155 -1.674370 36 1 0 -1.754217 -2.608795 -1.389358 37 1 0 -0.395101 -3.448637 -0.632375 38 1 0 -1.020613 1.253140 -1.304487 39 1 0 -2.679142 0.062792 -2.540890 40 1 0 -5.972221 -1.247799 0.898239 41 1 0 -5.068746 -0.268265 -3.174901 42 1 0 -3.646958 1.972268 2.349074 43 1 0 3.070683 -1.162186 3.224202 44 1 0 -3.088485 4.355627 -1.008817 45 1 0 5.089036 -0.794201 2.302652 46 1 0 3.126077 -0.275561 -1.466771 47 1 0 7.228955 -0.172749 1.286085 48 1 0 5.285575 0.346232 -2.503458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942353 3.366749 6.041701 2.975199 0.000000 6 N 2.557715 5.334866 8.665458 3.075109 4.852488 7 N 5.854593 4.486238 6.287090 2.842120 1.350110 8 N 7.009121 4.506516 5.881882 4.799371 2.183729 9 N 9.329629 12.816791 15.680971 9.467088 11.204486 10 C 3.788366 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545012 2.882659 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148034 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978350 4.288660 16 C 5.208523 1.352435 3.580241 3.719489 3.281720 17 C 6.196509 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248158 9.919721 4.310848 5.658341 19 C 6.518454 2.334353 2.339793 4.850027 4.315245 20 C 7.350032 4.101380 2.349859 4.126920 4.586541 21 C 5.786256 3.394200 5.781251 4.212378 1.339189 22 C 1.710787 5.992989 10.103444 5.031236 5.788251 23 C 7.460363 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621288 11.064229 5.107896 6.655868 25 C 6.973553 4.993367 6.160704 4.057592 2.083716 26 C 4.694502 8.699803 12.364148 6.454759 7.741217 27 C 4.962210 8.051368 10.994279 4.856150 6.813892 28 C 6.065378 9.971513 13.457528 7.380580 8.789975 29 C 6.276752 9.409194 12.205198 6.025938 7.982347 30 C 6.749415 10.294700 13.389469 7.200002 8.901671 31 C 8.172471 11.682658 14.641525 8.428012 10.155211 32 H 2.789560 2.395099 6.057112 3.295463 4.034117 33 H 3.240591 3.871195 7.397572 2.523566 2.072566 34 H 3.183503 2.296038 6.430380 3.339085 2.055231 35 H 4.384610 4.979914 6.916342 2.506292 5.178961 36 H 4.821515 3.970780 5.429570 3.086544 5.112263 37 H 3.909498 4.675127 7.043736 3.828528 5.900425 38 H 5.132745 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936103 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749472 5.411937 42 H 5.647376 2.983566 5.846423 4.863022 2.123997 43 H 2.443171 6.796139 11.060210 6.060586 6.583553 44 H 7.927258 5.987040 6.570664 4.656489 3.121263 45 H 4.424298 8.665519 12.604130 6.933572 7.927376 46 H 4.889408 7.439635 10.073816 3.960933 6.203840 47 H 6.763424 10.822333 14.447702 8.406665 9.668283 48 H 7.096959 9.889585 12.319876 6.203428 8.333735 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022574 2.251759 0.000000 9 N 7.588297 10.907362 12.993703 0.000000 10 C 3.203595 2.955888 4.401569 10.335882 0.000000 11 C 2.479067 4.452978 5.824481 10.007224 1.553615 12 C 3.571669 2.419928 3.593915 10.417840 1.543447 13 C 4.634496 3.282765 4.147011 11.753335 1.526402 14 C 2.980112 5.376521 6.881291 10.009057 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073998 4.243042 12.870075 2.558148 17 C 5.433189 3.603215 4.520623 12.107327 2.540244 18 C 1.375602 6.059643 7.810435 6.845167 4.387776 19 C 6.825216 4.961066 4.703913 14.153521 3.846275 20 C 6.768040 4.570376 4.956957 13.451819 3.829383 21 C 6.077081 2.197288 1.320604 12.465352 3.520356 22 C 2.309027 6.450723 7.899290 7.753629 4.738975 23 C 7.344326 5.143727 5.022613 14.391882 4.310510 24 C 2.447714 6.828962 8.740601 5.378871 5.501701 25 C 6.504343 1.320374 1.351967 12.056180 4.057659 26 C 3.733665 7.964345 9.783088 4.820105 6.772577 27 C 2.818810 6.726038 8.820882 4.821161 5.583814 28 C 4.864073 8.859514 10.766895 3.501709 7.874920 29 C 4.200172 7.760610 9.897467 3.502326 6.874972 30 C 5.054678 8.771972 10.823352 2.586346 7.923596 31 C 6.447314 9.923492 12.000285 1.159432 9.242799 32 H 3.318514 4.918136 5.905809 10.903841 2.133095 33 H 3.009265 2.714333 4.196646 9.447837 2.149971 34 H 3.970102 3.295146 3.911263 11.019802 2.194021 35 H 2.724928 5.315168 7.083208 9.201421 2.808496 36 H 4.012182 5.451106 6.766317 10.954651 2.749904 37 H 3.220534 6.383692 7.831302 10.052213 3.485320 38 H 3.785389 2.023709 4.124757 9.701101 1.926957 39 H 5.190207 3.553066 4.895190 11.388025 2.706831 40 H 7.567105 5.763451 5.184500 15.004683 4.704684 41 H 7.498279 5.178858 5.597481 13.841085 4.699171 42 H 6.380118 3.221574 2.148081 13.023918 3.914671 43 H 3.348277 7.279883 8.623245 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302810 4.891476 45 H 4.094125 8.310562 9.964008 5.620195 7.047815 46 H 2.436319 6.033227 8.186620 5.638310 4.822881 47 H 5.827642 9.779019 11.618103 3.482617 8.843540 48 H 4.826863 7.952446 10.154441 3.483841 7.215634 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650111 1.392175 3.571939 4.870410 18 C 3.659601 4.394539 5.859301 4.258458 2.213747 19 C 4.437279 4.369052 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124947 21 C 4.792898 2.523497 3.431471 5.994567 5.374464 22 C 3.902165 4.470809 6.135978 4.769224 2.429485 23 C 5.049415 5.067310 2.784127 5.159036 6.496033 24 C 4.918519 5.535104 6.990648 5.288246 3.573482 25 C 5.581916 3.463482 3.999219 6.491248 6.155765 26 C 6.147301 6.638949 8.275041 6.577944 4.716043 27 C 5.190247 5.836538 7.009387 5.292787 4.106864 28 C 7.333148 7.781368 9.375353 7.636062 5.959615 29 C 6.548326 7.106704 8.274699 6.556260 5.488580 30 C 7.509682 7.990246 9.379749 7.630772 6.286759 31 C 8.881302 9.318958 10.677019 8.928600 7.695298 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735308 39 H 3.714894 3.897704 2.124624 3.555818 4.884033 40 H 5.154905 5.039776 3.415740 5.647361 6.464767 41 H 5.585543 5.718329 3.413964 5.322378 6.973638 42 H 4.943569 2.859406 3.756036 6.230383 5.513555 43 H 4.933837 5.327194 7.129319 5.814303 3.485492 44 H 6.436401 4.443111 4.781300 7.211874 7.010412 45 H 6.334658 6.777512 8.535799 6.905178 4.843901 46 H 4.534673 5.273674 6.173909 4.508255 3.698185 47 H 8.271240 8.664149 10.352617 8.618342 6.853758 48 H 7.007783 7.566677 8.529083 6.864939 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742689 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408044 4.183940 6.830056 4.136328 4.805889 22 C 6.629360 7.218011 1.368512 7.983012 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712982 1.466531 9.227947 9.081436 25 C 4.524543 4.140082 7.341894 5.119411 4.771201 26 C 9.088658 9.062319 2.503127 10.449568 10.429621 27 C 8.083586 7.493213 2.473751 9.371926 8.858364 28 C 10.279475 10.050052 3.768673 11.630493 11.427487 29 C 9.398901 8.655082 3.749946 10.668652 10.007264 30 C 10.423438 9.872582 4.258851 11.734922 11.240851 31 C 11.765845 11.086568 5.685745 13.061301 12.442727 32 H 2.761964 3.826878 4.305871 3.979017 4.792615 33 H 4.117499 4.453790 3.623409 5.440114 5.704458 34 H 2.948088 4.201563 4.643212 4.234827 5.203655 35 H 4.563081 3.784566 4.041443 5.579343 4.944275 36 H 3.389066 2.933425 5.317399 4.164093 3.785491 37 H 4.564716 4.566464 4.301990 5.517956 5.515590 38 H 3.951066 2.847705 4.891038 4.997437 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348691 4.695150 7.058876 4.013359 5.210061 43 H 7.541535 8.249668 2.209993 8.886760 9.511149 44 H 5.392499 4.653837 8.080498 5.858780 5.166833 45 H 9.207578 9.450945 2.733345 10.575043 10.795988 46 H 7.326636 6.542181 2.658613 8.566855 7.892335 47 H 11.205724 11.074153 4.641507 12.567285 12.451740 48 H 9.739356 8.740270 4.614598 10.950924 10.054584 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761889 8.799300 0.000000 24 C 7.886254 2.532456 9.735846 0.000000 25 C 2.086434 7.654710 5.205131 8.112648 0.000000 26 C 8.909308 3.020020 11.032712 1.398886 9.209020 27 C 8.119573 3.764359 9.686105 1.398585 8.008250 28 C 9.988965 4.399601 12.127847 2.417355 10.085511 29 C 9.289047 4.943648 10.911612 2.417915 8.997868 30 C 10.165420 5.203435 12.077595 2.792526 9.993126 31 C 11.419087 6.606939 13.342012 4.219440 11.104166 32 H 4.767976 4.222393 4.826353 5.677431 5.908834 33 H 3.239565 3.778680 6.088963 4.650582 3.879577 34 H 2.642877 4.400806 5.188585 5.927312 4.126346 35 H 6.314424 4.843174 5.707569 4.821366 6.492530 36 H 5.973645 5.788562 4.300935 6.341785 6.424287 37 H 6.864326 4.693493 5.911398 5.330649 7.509962 38 H 3.744680 5.588626 5.044688 5.591310 3.222821 39 H 4.670513 7.182331 3.363508 7.316369 4.219319 40 H 4.586927 8.499823 2.156208 9.956153 5.816189 41 H 5.637998 9.353354 2.136689 9.739545 5.280775 42 H 1.077129 6.817869 4.894073 8.228467 3.142867 43 H 7.506551 1.076265 9.766452 2.938547 8.438343 44 H 3.127194 8.502547 5.730908 8.723076 1.077017 45 H 9.006393 2.722207 11.278187 2.156294 9.524947 46 H 7.535278 4.024985 8.783369 2.139035 7.320997 47 H 10.824908 5.058450 13.115069 3.397051 10.979425 48 H 9.656249 5.881782 11.060893 3.397835 9.150851 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366442 33 H 5.699347 4.992694 6.805585 6.223939 7.036261 34 H 6.921590 6.437939 8.156841 7.749690 8.526886 35 H 6.170784 4.572767 7.095824 5.753439 6.921189 36 H 7.649778 6.266607 8.689789 7.495033 8.626091 37 H 6.513919 5.464376 7.587808 6.704148 7.674515 38 H 6.889922 5.285900 7.752683 6.363097 7.526818 39 H 8.694265 6.918753 9.574092 7.988480 9.264268 40 H 11.120963 10.205848 12.350386 11.529913 12.542390 41 H 11.113012 9.383737 12.036151 10.452864 11.739897 42 H 9.186291 8.616895 10.345257 9.841766 10.648067 43 H 2.911306 4.307342 4.244289 5.305647 5.283324 44 H 9.822313 8.478614 10.597175 9.359916 10.388432 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353767 3.321063 0.000000 34 H 9.896278 2.563568 1.772995 0.000000 35 H 8.156653 3.051466 4.239083 4.683858 0.000000 36 H 9.894953 2.504063 4.717408 4.515153 1.770931 37 H 8.972072 2.479232 4.892861 4.822441 1.768374 38 H 8.698470 4.021748 2.540862 3.480894 3.450641 39 H 10.410056 4.273446 4.487586 4.651953 3.447231 40 H 13.895254 4.515572 6.118432 4.701897 6.463245 41 H 12.877266 5.761166 6.552453 6.205405 5.490123 42 H 11.947970 4.685825 3.632258 2.541239 6.706204 43 H 6.616600 5.156178 4.594622 5.161002 5.901272 44 H 11.411770 6.843176 4.766499 5.174297 7.101728 45 H 4.570690 6.835718 5.863965 6.895728 6.655750 46 H 4.585742 5.542425 4.546403 5.975021 3.686280 47 H 2.666959 8.938335 7.671311 8.973350 8.122363 48 H 2.667270 8.012599 6.738332 8.308537 5.951021 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603195 2.386700 0.000000 40 H 4.987681 6.187950 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208420 6.989265 4.556681 5.338025 4.228546 43 H 6.830613 5.666807 6.563652 8.233914 9.337641 44 H 7.101285 8.264537 3.740179 4.576379 6.584161 45 H 7.984598 6.762853 7.384502 9.194505 11.159280 46 H 5.409922 4.812830 4.422477 5.913441 9.450796 47 H 9.684508 8.516934 8.763538 10.624105 13.250555 48 H 7.715703 7.083224 6.482903 7.969847 11.868043 41 42 43 44 45 41 H 0.000000 42 H 6.128276 0.000000 43 H 10.392204 7.464405 0.000000 44 H 5.476653 4.155445 9.289783 0.000000 45 H 11.552520 9.163683 2.249093 10.215596 0.000000 46 H 8.370955 8.092429 4.774348 7.763917 4.281442 47 H 13.082162 11.136271 4.693241 11.498797 2.449258 48 H 10.394248 10.294717 6.323540 9.403940 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259865569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861656635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000726 -0.000003330 -0.000002039 2 9 0.000000357 -0.000003518 -0.000000978 3 9 0.000000179 -0.000000196 -0.000000686 4 8 -0.000000286 0.000001461 0.000000628 5 7 -0.000000773 -0.000001878 0.000003149 6 7 0.000000309 0.000000190 -0.000001465 7 7 -0.000000744 -0.000000326 0.000004036 8 7 -0.000001134 -0.000002482 0.000005366 9 7 -0.000000419 0.000005178 0.000000587 10 6 -0.000000005 -0.000000304 0.000000014 11 6 0.000000464 -0.000000696 -0.000001933 12 6 -0.000000260 -0.000001872 0.000001337 13 6 -0.000000003 -0.000000316 -0.000000105 14 6 0.000000710 0.000001026 -0.000003231 15 6 0.000000490 -0.000001068 -0.000001756 16 6 0.000000207 -0.000001896 -0.000000676 17 6 -0.000000033 0.000001353 0.000000128 18 6 0.000000290 -0.000000656 -0.000001259 19 6 0.000000438 -0.000001894 -0.000000759 20 6 -0.000000071 0.000001421 -0.000000125 21 6 -0.000000668 -0.000003012 0.000003593 22 6 0.000000511 -0.000002478 -0.000001591 23 6 0.000000076 -0.000000247 -0.000000474 24 6 0.000000234 0.000000625 -0.000000885 25 6 -0.000001317 -0.000000567 0.000005190 26 6 0.000000262 -0.000000041 -0.000000904 27 6 -0.000000001 0.000002513 -0.000000591 28 6 0.000000074 0.000001127 -0.000000538 29 6 -0.000000133 0.000003681 -0.000000120 30 6 -0.000000124 0.000003009 -0.000000212 31 6 -0.000000295 0.000004248 0.000000290 32 1 0.000000710 -0.000001917 -0.000002489 33 1 -0.000000317 -0.000001657 0.000001688 34 1 0.000000013 -0.000003285 0.000000713 35 1 0.000000511 0.000002248 -0.000002656 36 1 0.000000730 0.000001334 -0.000003302 37 1 0.000001044 0.000000737 -0.000004554 38 1 -0.000000509 0.000001447 0.000001916 39 1 -0.000000209 0.000002619 0.000000386 40 1 0.000000440 -0.000003180 -0.000001171 41 1 -0.000000179 0.000002702 0.000000092 42 1 -0.000000449 -0.000004357 0.000002968 43 1 0.000000546 -0.000003422 -0.000001702 44 1 -0.000001525 0.000000421 0.000006272 45 1 0.000000390 -0.000001478 -0.000001334 46 1 -0.000000053 0.000003010 -0.000000463 47 1 0.000000118 0.000000600 -0.000000600 48 1 -0.000000321 0.000005127 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 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= -2.27D-12 DEPred=-8.61D-12 R= 2.64D-01 Trust test= 2.64D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.42562659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.536718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570501 2.601823 2 9 0 -3.556457 -0.945758 1.733658 3 9 0 -6.924674 -0.955658 -1.506390 4 8 0 -0.782368 0.315551 -1.214381 5 7 0 -2.183194 1.986169 0.810101 6 7 0 1.563178 -1.044155 0.236814 7 7 0 -1.974626 2.727571 -0.298782 8 7 0 -3.796984 3.457331 0.804342 9 7 0 8.658707 0.774863 -1.744833 10 6 0 -1.502786 -0.184660 -0.115628 11 6 0 -0.864155 -1.546699 0.272600 12 6 0 -1.375820 0.813212 1.054995 13 6 0 -2.968340 -0.395537 -0.486548 14 6 0 -0.773670 -2.474245 -0.935797 15 6 0 0.491474 -1.365341 0.888591 16 6 0 -3.929330 -0.768457 0.445787 17 6 0 -3.407584 -0.220035 -1.795905 18 6 0 2.655857 -0.935371 1.065366 19 6 0 -5.260857 -0.963156 0.138691 20 6 0 -4.734910 -0.405258 -2.157413 21 6 0 -3.278571 2.424591 1.443631 22 6 0 2.396178 -1.184057 2.385801 23 6 0 -5.638402 -0.773936 -1.178607 24 6 0 3.952387 -0.572936 0.483675 25 6 0 -2.967417 3.596911 -0.254030 26 6 0 5.120587 -0.540758 1.252543 27 6 0 4.028791 -0.250285 -0.875037 28 6 0 6.331271 -0.193771 0.685549 29 6 0 5.234915 0.097379 -1.453362 30 6 0 6.394922 0.127958 -0.674331 31 6 0 7.643811 0.485035 -1.264969 32 1 0 -1.519383 -1.987156 1.024911 33 1 0 -0.332473 1.112530 1.137386 34 1 0 -1.699291 0.378650 1.995721 35 1 0 -0.097707 -2.051123 -1.674384 36 1 0 -1.754209 -2.608772 -1.389376 37 1 0 -0.395088 -3.448615 -0.632401 38 1 0 -1.020621 1.253167 -1.304467 39 1 0 -2.679142 0.062825 -2.540884 40 1 0 -5.972219 -1.247827 0.898223 41 1 0 -5.068743 -0.268239 -3.174904 42 1 0 -3.646983 1.972238 2.349091 43 1 0 3.070682 -1.162166 3.224198 44 1 0 -3.088519 4.355633 -1.008776 45 1 0 5.089019 -0.794075 2.302678 46 1 0 3.126113 -0.275681 -1.466807 47 1 0 7.228944 -0.172652 1.286110 48 1 0 5.285617 0.346083 -2.503494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522100 4.239977 6.279265 0.000000 5 N 4.942336 3.366750 6.041698 2.975198 0.000000 6 N 2.557715 5.334874 8.665461 3.075118 4.852506 7 N 5.854575 4.486239 6.287087 2.842120 1.350110 8 N 7.009105 4.506514 5.881871 4.799369 2.183729 9 N 9.329629 12.816811 15.680985 9.467113 11.204541 10 C 3.788357 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809189 12 C 3.544996 2.882661 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411195 2.823168 14 C 3.953963 4.148031 6.361331 2.803684 4.993016 15 C 1.743805 4.156433 7.804039 2.978349 4.288663 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196504 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248165 9.919723 4.310851 5.658353 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586536 21 C 5.786240 3.394199 5.781243 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031231 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621298 11.064234 5.107906 6.655894 25 C 6.973535 4.993367 6.160696 4.057590 2.083716 26 C 4.694501 8.699804 12.364148 6.454754 7.741209 27 C 4.962212 8.051394 10.994296 4.856189 6.813968 28 C 6.065377 9.971518 13.457531 7.380582 8.789980 29 C 6.276754 9.409222 12.205216 6.025977 7.982426 30 C 6.749416 10.294718 13.389480 7.200023 8.901716 31 C 8.172471 11.682677 14.641538 8.428035 10.155262 32 H 2.789562 2.395100 6.057115 3.295464 4.034117 33 H 3.240573 3.871197 7.397572 2.523567 2.072565 34 H 3.183488 2.296040 6.430380 3.339084 2.055231 35 H 4.384616 4.979912 6.916338 2.506294 5.178962 36 H 4.821521 3.970775 5.429566 3.086546 5.112261 37 H 3.909512 4.675124 7.043734 3.828529 5.900425 38 H 5.132730 4.527243 6.306942 0.971598 2.521956 39 H 6.389901 4.478686 4.486872 2.328355 3.895423 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749471 5.411932 42 H 5.647361 2.983564 5.846415 4.863020 2.123997 43 H 2.443171 6.796140 11.060210 6.060579 6.583547 44 H 7.927241 5.987040 6.570655 4.656487 3.121264 45 H 4.424296 8.665509 12.604123 6.933553 7.927333 46 H 4.889412 7.439672 10.073839 3.960996 6.203951 47 H 6.763422 10.822332 14.447700 8.406659 9.668269 48 H 7.096961 9.889620 12.319901 6.203482 8.333842 6 7 8 9 10 6 N 0.000000 7 N 5.198926 0.000000 8 N 7.022592 2.251759 0.000000 9 N 7.588299 10.907424 12.993774 0.000000 10 C 3.203604 2.955887 4.401567 10.335904 0.000000 11 C 2.479067 4.452977 5.824479 10.007227 1.553616 12 C 3.571686 2.419927 3.593915 10.417881 1.543447 13 C 4.634503 3.282763 4.147004 11.753354 1.526402 14 C 2.980106 5.376521 6.881287 10.009045 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503391 4.073998 4.243037 12.870094 2.558148 17 C 5.433193 3.603211 4.520613 12.107345 2.540244 18 C 1.375602 6.059654 7.810449 6.845168 4.387781 19 C 6.825221 4.961065 4.703906 14.153538 3.846275 20 C 6.768044 4.570372 4.956945 13.451835 3.829383 21 C 6.077099 2.197288 1.320604 12.465412 3.520354 22 C 2.309027 6.450716 7.899288 7.753629 4.738972 23 C 7.344330 5.143724 5.022602 14.391897 4.310510 24 C 2.447715 6.828988 8.740631 5.378871 5.501712 25 C 6.504361 1.320374 1.351967 12.056251 4.057657 26 C 3.733668 7.964334 9.783080 4.820105 6.772574 27 C 2.818810 6.726121 8.820968 4.821161 5.583847 28 C 4.864075 8.859519 10.766903 3.501709 7.874923 29 C 4.200173 7.760699 9.897561 3.502326 6.875005 30 C 5.054679 8.772021 10.823407 2.586346 7.923614 31 C 6.447316 9.923549 12.000349 1.159432 9.242820 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009288 2.714332 4.196647 9.447884 2.149971 34 H 3.970117 3.295145 3.911263 11.019838 2.194021 35 H 2.724922 5.315169 7.083205 9.201410 2.808496 36 H 4.012178 5.451105 6.766310 10.954640 2.749904 37 H 3.220523 6.383692 7.831298 10.052187 3.485320 38 H 3.785400 2.023709 4.124756 9.701138 1.926958 39 H 5.190211 3.553060 4.895180 11.388043 2.706831 40 H 7.567110 5.763450 5.184494 15.004699 4.704684 41 H 7.498282 5.178853 5.597468 13.841099 4.699171 42 H 6.380134 3.221573 2.148080 13.023975 3.914668 43 H 3.348277 7.279874 8.623241 7.724595 5.746874 44 H 7.235156 2.096529 2.143890 12.302886 4.891474 45 H 4.094129 8.310515 9.963960 5.620194 7.047799 46 H 2.436317 6.033353 8.186743 5.638310 4.822932 47 H 5.827645 9.779002 11.618088 3.482617 8.843535 48 H 4.826863 7.952570 10.154570 3.483841 7.215678 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482840 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394550 5.859305 4.258456 2.213747 19 C 4.437279 4.369051 2.443102 4.855178 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374467 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918521 5.535125 6.990656 5.288241 3.573483 25 C 5.581915 3.463481 3.999214 6.491245 6.155766 26 C 6.147303 6.638943 8.275039 6.577953 4.716045 27 C 5.190248 5.836597 7.009412 5.292761 4.106865 28 C 7.333150 7.781373 9.375356 7.636067 5.959616 29 C 6.548328 7.106764 8.274726 6.556235 5.488581 30 C 7.509684 7.990280 9.379765 7.630763 6.286761 31 C 8.881304 9.318996 10.677037 8.928589 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011095 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714895 3.897702 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647357 6.464769 41 H 5.585544 5.718327 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756031 6.230379 5.513558 43 H 4.933836 5.327189 7.129317 5.814306 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010414 45 H 6.334661 6.777480 8.535787 6.905202 4.843903 46 H 4.534673 5.273763 6.173948 4.508211 3.698186 47 H 8.271243 8.664139 10.352613 8.618354 6.853760 48 H 7.007783 7.566757 8.529120 6.864903 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408039 4.183932 6.830070 4.136322 4.805880 22 C 6.629361 7.218008 1.368512 7.983012 8.491156 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884232 7.712989 1.466531 9.227955 9.081442 25 C 4.524539 4.140073 7.341906 5.119406 4.771191 26 C 9.088657 9.062317 2.503128 10.449567 10.429620 27 C 8.083610 7.493235 2.473752 9.371946 8.858383 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398926 8.655107 3.749947 10.668674 10.007284 30 C 10.423454 9.872595 4.258852 11.734935 11.240863 31 C 11.765863 11.086584 5.685746 13.061316 12.442741 32 H 2.761966 3.826881 4.305870 3.979018 4.792619 33 H 4.117499 4.453788 3.623424 5.440114 5.704457 34 H 2.948088 4.201561 4.643223 4.234827 5.203654 35 H 4.563078 3.784565 4.041442 5.579339 4.944273 36 H 3.389061 2.933425 5.317397 4.164087 3.785490 37 H 4.564713 4.566465 4.301985 5.517952 5.515590 38 H 3.951067 2.847705 4.891042 4.997438 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695143 7.058890 4.013353 5.210053 43 H 7.541535 8.249665 2.209994 8.886760 9.511147 44 H 5.392495 4.653827 8.080510 5.858775 5.166822 45 H 9.207568 9.450934 2.733346 10.575035 10.795979 46 H 7.326671 6.542216 2.658614 8.566884 7.892363 47 H 11.205721 11.074149 4.641507 12.567283 12.451737 48 H 9.739389 8.740304 4.614599 10.950953 10.054613 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761881 8.799300 0.000000 24 C 7.886282 2.532457 9.735852 0.000000 25 C 2.086434 7.654705 5.205123 8.112676 0.000000 26 C 8.909302 3.020018 11.032711 1.398887 9.209010 27 C 8.119650 3.764361 9.686123 1.398585 8.008338 28 C 9.988972 4.399600 12.127850 2.417356 10.085518 29 C 9.289130 4.943650 10.911632 2.417915 8.997965 30 C 10.165468 5.203435 12.077607 2.792527 9.993181 31 C 11.419143 6.606939 13.342026 4.219440 11.104230 32 H 4.767974 4.222394 4.826356 5.677431 5.908832 33 H 3.239565 3.778675 6.088962 4.650609 3.879576 34 H 2.642878 4.400804 5.188585 5.927332 4.126346 35 H 6.314422 4.843177 5.707565 4.821361 6.492529 36 H 5.973638 5.788564 4.300931 6.341781 6.424282 37 H 6.864323 4.693499 5.911395 5.330637 7.509959 38 H 3.744679 5.588618 5.044689 5.591325 3.222820 39 H 4.670505 7.182327 3.363508 7.316375 4.219309 40 H 4.586923 8.499825 2.156208 9.956161 5.816185 41 H 5.637989 9.353352 2.136689 9.739550 5.280763 42 H 1.077129 6.817869 4.894065 8.228494 3.142866 43 H 7.506548 1.076265 9.766451 2.938547 8.438336 44 H 3.127194 8.502541 5.730900 8.723105 1.077017 45 H 9.006349 2.722202 11.278179 2.156294 9.524897 46 H 7.535390 4.024989 8.783396 2.139035 7.321127 47 H 10.824895 5.058447 13.115066 3.397051 10.979408 48 H 9.656361 5.881785 11.060921 3.397835 9.150986 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060035 7.490505 8.366442 33 H 5.699341 4.992768 6.805591 6.224011 7.036301 34 H 6.921586 6.437991 8.156846 7.749742 8.526916 35 H 6.170794 4.572741 7.095830 5.753414 6.921180 36 H 7.649786 6.266585 8.689794 7.495011 8.626083 37 H 6.513933 5.464329 7.587813 6.704102 7.674495 38 H 6.889913 5.285957 7.752684 6.363156 7.526848 39 H 8.694261 6.918775 9.574093 7.988505 9.264281 40 H 11.120964 10.205868 12.350390 11.529934 12.542403 41 H 11.113010 9.383753 12.036152 10.452882 11.739908 42 H 9.186285 8.616966 10.345265 9.841842 10.648112 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822302 8.478706 10.597181 9.360018 10.388491 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353812 3.321063 0.000000 34 H 9.896311 2.563567 1.772995 0.000000 35 H 8.156644 3.051466 4.239088 4.683859 0.000000 36 H 9.894943 2.504063 4.717409 4.515151 1.770931 37 H 8.972048 2.479231 4.892864 4.822441 1.768374 38 H 8.698504 4.021748 2.540861 3.480893 3.450643 39 H 10.410072 4.273448 4.487584 4.651951 3.447232 40 H 13.895269 4.515574 6.118433 4.701898 6.463241 41 H 12.877279 5.761170 6.552451 6.205404 5.490121 42 H 11.948022 4.685823 3.632259 2.541239 6.706202 43 H 6.616600 5.156178 4.594616 5.160999 5.901275 44 H 11.411839 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835723 5.863925 6.895698 6.655773 46 H 4.585742 5.542422 4.546512 5.975096 3.686231 47 H 2.666959 8.938337 7.671300 8.973341 8.122376 48 H 2.667270 8.012595 6.738426 8.308606 5.950984 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987674 6.187946 5.968679 4.938585 0.000000 41 H 4.433097 6.198561 4.711740 2.494348 4.285583 42 H 6.208413 6.989261 4.556679 5.338017 4.228541 43 H 6.830615 5.666813 6.563642 8.233909 9.337642 44 H 7.101280 8.264534 3.740178 4.576368 6.584157 45 H 7.984619 6.762891 7.384470 9.194493 11.159273 46 H 5.409884 4.812754 4.422571 5.913478 9.450824 47 H 9.684520 8.516953 8.763525 10.624100 13.250553 48 H 7.715671 7.083159 6.482986 7.969883 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392201 7.464404 0.000000 44 H 5.476640 4.155445 9.289775 0.000000 45 H 11.552512 9.163644 2.249082 10.215544 0.000000 46 H 8.370980 8.092530 4.774354 7.764053 4.281443 47 H 13.082159 11.136259 4.693236 11.498779 2.449257 48 H 10.394275 10.294819 6.323544 9.404086 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898406 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252466914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854257950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000605 -0.000003305 -0.000002135 2 9 0.000000446 -0.000003560 -0.000000843 3 9 0.000000139 -0.000000198 -0.000000695 4 8 -0.000000123 0.000001347 0.000000611 5 7 -0.000000469 -0.000001781 0.000002904 6 7 0.000000355 0.000000175 -0.000001353 7 7 -0.000001174 -0.000000165 0.000004016 8 7 -0.000001064 -0.000002182 0.000004881 9 7 -0.000000401 0.000005234 0.000000596 10 6 0.000000002 -0.000000385 -0.000000012 11 6 0.000000522 -0.000000630 -0.000001944 12 6 -0.000000181 -0.000001926 0.000001374 13 6 0.000000114 -0.000000302 -0.000000305 14 6 0.000000698 0.000001035 -0.000003153 15 6 0.000000415 -0.000001071 -0.000001745 16 6 0.000000327 -0.000001886 -0.000000622 17 6 -0.000000124 0.000001338 0.000000051 18 6 0.000000432 -0.000000530 -0.000001366 19 6 0.000000120 -0.000001925 -0.000000870 20 6 -0.000000032 0.000001400 -0.000000051 21 6 -0.000000723 -0.000003099 0.000003754 22 6 0.000000542 -0.000002515 -0.000001718 23 6 0.000000224 -0.000000201 -0.000000557 24 6 0.000000133 0.000000618 -0.000000971 25 6 -0.000001143 -0.000000642 0.000005368 26 6 0.000000207 -0.000000058 -0.000001030 27 6 -0.000000035 0.000002491 -0.000000362 28 6 0.000000075 0.000001115 -0.000000617 29 6 -0.000000184 0.000003703 -0.000000083 30 6 -0.000000119 0.000002992 -0.000000043 31 6 -0.000000249 0.000004195 0.000000223 32 1 0.000000653 -0.000001883 -0.000002461 33 1 -0.000000308 -0.000001687 0.000001675 34 1 -0.000000043 -0.000003286 0.000000843 35 1 0.000000523 0.000002272 -0.000002679 36 1 0.000000709 0.000001322 -0.000003327 37 1 0.000001051 0.000000726 -0.000004568 38 1 -0.000000555 0.000001463 0.000001926 39 1 -0.000000260 0.000002588 0.000000439 40 1 0.000000436 -0.000003180 -0.000001130 41 1 -0.000000162 0.000002689 0.000000161 42 1 -0.000000580 -0.000004465 0.000003233 43 1 0.000000594 -0.000003423 -0.000001657 44 1 -0.000001522 0.000000322 0.000006380 45 1 0.000000385 -0.000001523 -0.000001286 46 1 -0.000000045 0.000003035 -0.000000466 47 1 0.000000109 0.000000581 -0.000000620 48 1 -0.000000320 0.000005166 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006380 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000041 Search for a local minimum. Step number 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= -2.14D-11 DEPred=-1.54D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.23270567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 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0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.163108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570524 2.601827 2 9 0 -3.556454 -0.945738 1.733665 3 9 0 -6.924678 -0.955652 -1.506376 4 8 0 -0.782364 0.315526 -1.214391 5 7 0 -2.183174 1.986171 0.810080 6 7 0 1.563172 -1.044161 0.236820 7 7 0 -1.974606 2.727562 -0.298810 8 7 0 -3.796951 3.457349 0.804317 9 7 0 8.658685 0.774917 -1.744824 10 6 0 -1.502783 -0.184671 -0.115632 11 6 0 -0.864160 -1.546710 0.272607 12 6 0 -1.375809 0.813211 1.054982 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773679 -2.474266 -0.935782 15 6 0 0.491470 -1.365353 0.888597 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407585 -0.220053 -1.795906 18 6 0 2.655852 -0.935381 1.065371 19 6 0 -5.260858 -0.963143 0.138702 20 6 0 -4.734913 -0.405273 -2.157408 21 6 0 -3.278545 2.424608 1.443612 22 6 0 2.396176 -1.184077 2.385804 23 6 0 -5.638405 -0.773934 -1.178597 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967387 3.596912 -0.254060 26 6 0 5.120589 -0.540809 1.252534 27 6 0 4.028768 -0.250221 -0.875017 28 6 0 6.331270 -0.193809 0.685541 29 6 0 5.234889 0.097456 -1.453341 30 6 0 6.394907 0.127985 -0.674324 31 6 0 7.643793 0.485077 -1.264962 32 1 0 -1.519391 -1.987157 1.024921 33 1 0 -0.332459 1.112522 1.137367 34 1 0 -1.699280 0.378659 1.995713 35 1 0 -0.097714 -2.051153 -1.674373 36 1 0 -1.754217 -2.608793 -1.389361 37 1 0 -0.395100 -3.448636 -0.632379 38 1 0 -1.020614 1.253142 -1.304486 39 1 0 -2.679144 0.062795 -2.540890 40 1 0 -5.972220 -1.247801 0.898239 41 1 0 -5.068747 -0.268262 -3.174900 42 1 0 -3.646957 1.972267 2.349077 43 1 0 3.070682 -1.162187 3.224201 44 1 0 -3.088487 4.355628 -1.008812 45 1 0 5.089032 -0.794181 2.302657 46 1 0 3.126082 -0.275579 -1.466776 47 1 0 7.228952 -0.172731 1.286091 48 1 0 5.285581 0.346211 -2.503462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942351 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334866 8.665458 3.075110 4.852489 7 N 5.854592 4.486238 6.287090 2.842120 1.350110 8 N 7.009119 4.506518 5.881884 4.799371 2.183729 9 N 9.329629 12.816792 15.680974 9.467091 11.204489 10 C 3.788365 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148034 6.361334 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208522 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248158 9.919721 4.310849 5.658340 19 C 6.518452 2.334353 2.339794 4.850028 4.315245 20 C 7.350032 4.101380 2.349859 4.126920 4.586541 21 C 5.786253 3.394201 5.781252 4.212378 1.339189 22 C 1.710787 5.992987 10.103444 5.031236 5.788249 23 C 7.460362 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621287 11.064230 5.107897 6.655869 25 C 6.973551 4.993368 6.160705 4.057593 2.083716 26 C 4.694502 8.699801 12.364148 6.454758 7.741212 27 C 4.962210 8.051370 10.994282 4.856155 6.813900 28 C 6.065377 9.971512 13.457529 7.380580 8.789971 29 C 6.276753 9.409197 12.205201 6.025943 7.982355 30 C 6.749415 10.294701 13.389471 7.200004 8.901673 31 C 8.172471 11.682659 14.641528 8.428014 10.155213 32 H 2.789560 2.395099 6.057112 3.295463 4.034118 33 H 3.240590 3.871195 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916342 2.506291 5.178961 36 H 4.821515 3.970780 5.429571 3.086544 5.112264 37 H 3.909500 4.675127 7.043737 3.828528 5.900425 38 H 5.132744 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647373 2.983568 5.846425 4.863023 2.123997 43 H 2.443171 6.796137 11.060210 6.060586 6.583551 44 H 7.927256 5.987041 6.570665 4.656489 3.121263 45 H 4.424298 8.665515 12.604128 6.933569 7.927366 46 H 4.889409 7.439639 10.073820 3.960942 6.203853 47 H 6.763424 10.822330 14.447701 8.406663 9.668276 48 H 7.096959 9.889588 12.319881 6.203435 8.333747 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022574 2.251759 0.000000 9 N 7.588298 10.907366 12.993707 0.000000 10 C 3.203596 2.955887 4.401570 10.335884 0.000000 11 C 2.479067 4.452977 5.824481 10.007225 1.553615 12 C 3.571670 2.419928 3.593915 10.417843 1.543447 13 C 4.634497 3.282764 4.147012 11.753337 1.526402 14 C 2.980112 5.376521 6.881292 10.009057 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503386 4.073998 4.243044 12.870076 2.558148 17 C 5.433189 3.603215 4.520624 12.107330 2.540244 18 C 1.375602 6.059643 7.810434 6.845167 4.387777 19 C 6.825216 4.961066 4.703915 14.153523 3.846275 20 C 6.768041 4.570376 4.956958 13.451822 3.829383 21 C 6.077082 2.197288 1.320604 12.465354 3.520357 22 C 2.309027 6.450722 7.899288 7.753629 4.738975 23 C 7.344327 5.143727 5.022614 14.391884 4.310510 24 C 2.447714 6.828963 8.740602 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056184 4.057659 26 C 3.733666 7.964340 9.783082 4.820105 6.772576 27 C 2.818810 6.726047 8.820891 4.821162 5.583818 28 C 4.864073 8.859511 10.766890 3.501709 7.874919 29 C 4.200172 7.760620 9.897476 3.502326 6.874976 30 C 5.054678 8.771975 10.823354 2.586346 7.923597 31 C 6.447315 9.923496 12.000288 1.159432 9.242801 32 H 3.318514 4.918136 5.905810 10.903841 2.133095 33 H 3.009266 2.714334 4.196646 9.447839 2.149971 34 H 3.970102 3.295146 3.911263 11.019804 2.194021 35 H 2.724928 5.315168 7.083209 9.201421 2.808495 36 H 4.012183 5.451106 6.766318 10.954651 2.749904 37 H 3.220534 6.383692 7.831303 10.052212 3.485320 38 H 3.785389 2.023709 4.124757 9.701104 1.926957 39 H 5.190208 3.553066 4.895191 11.388028 2.706831 40 H 7.567105 5.763451 5.184502 15.004685 4.704684 41 H 7.498280 5.178858 5.597482 13.841088 4.699171 42 H 6.380118 3.221573 2.148081 13.023920 3.914671 43 H 3.348277 7.279882 8.623243 7.724594 5.746878 44 H 7.235140 2.096529 2.143890 12.302814 4.891476 45 H 4.094125 8.310552 9.963996 5.620195 7.047812 46 H 2.436318 6.033243 8.186636 5.638310 4.822888 47 H 5.827643 9.779012 11.618094 3.482617 8.843538 48 H 4.826863 7.952461 10.154455 3.483841 7.215639 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650111 1.392175 3.571939 4.870410 18 C 3.659601 4.394539 5.859301 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124947 21 C 4.792899 2.523497 3.431472 5.994568 5.374464 22 C 3.902165 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159036 6.496033 24 C 4.918520 5.535104 6.990648 5.288247 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147302 6.638945 8.275040 6.577947 4.716044 27 C 5.190247 5.836543 7.009390 5.292784 4.106864 28 C 7.333148 7.781365 9.375352 7.636064 5.959615 29 C 6.548326 7.106710 8.274703 6.556257 5.488580 30 C 7.509682 7.990247 9.379751 7.630772 6.286759 31 C 8.881302 9.318960 10.677021 8.928600 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647361 6.464767 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756038 6.230384 5.513555 43 H 4.933836 5.327193 7.129318 5.814303 3.485492 44 H 6.436401 4.443111 4.781300 7.211874 7.010412 45 H 6.334658 6.777505 8.535796 6.905183 4.843901 46 H 4.534673 5.273685 6.173914 4.508249 3.698185 47 H 8.271240 8.664144 10.352615 8.618345 6.853758 48 H 7.007783 7.566685 8.529088 6.864935 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408045 4.183941 6.830056 4.136329 4.805890 22 C 6.629360 7.218011 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712983 1.466531 9.227948 9.081437 25 C 4.524544 4.140083 7.341894 5.119412 4.771201 26 C 9.088656 9.062319 2.503127 10.449567 10.429621 27 C 8.083589 7.493217 2.473752 9.371929 8.858368 28 C 10.279474 10.050053 3.768673 11.630492 11.427488 29 C 9.398904 8.655086 3.749946 10.668655 10.007267 30 C 10.423440 9.872584 4.258851 11.734923 11.240853 31 C 11.765847 11.086571 5.685745 13.061303 12.442730 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623409 5.440114 5.704458 34 H 2.948088 4.201563 4.643212 4.234827 5.203655 35 H 4.563081 3.784566 4.041444 5.579343 4.944275 36 H 3.389067 2.933425 5.317399 4.164093 3.785491 37 H 4.564716 4.566465 4.301990 5.517956 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156179 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348693 4.695151 7.058875 4.013361 5.210063 43 H 7.541534 8.249668 2.209993 8.886759 9.511148 44 H 5.392499 4.653837 8.080498 5.858781 5.166834 45 H 9.207575 9.450944 2.733346 10.575041 10.795986 46 H 7.326641 6.542187 2.658613 8.566859 7.892340 47 H 11.205722 11.074152 4.641507 12.567283 12.451739 48 H 9.739360 8.740276 4.614599 10.950928 10.054590 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761890 8.799299 0.000000 24 C 7.886254 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205132 8.112649 0.000000 26 C 8.909302 3.020020 11.032711 1.398886 9.209014 27 C 8.119580 3.764359 9.686108 1.398585 8.008260 28 C 9.988960 4.399601 12.127847 2.417355 10.085507 29 C 9.289055 4.943648 10.911615 2.417915 8.997878 30 C 10.165421 5.203435 12.077597 2.792526 9.993129 31 C 11.419089 6.606939 13.342014 4.219440 11.104169 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239565 3.778678 6.088963 4.650582 3.879577 34 H 2.642877 4.400804 5.188585 5.927312 4.126346 35 H 6.314424 4.843175 5.707569 4.821366 6.492530 36 H 5.973646 5.788562 4.300936 6.341785 6.424287 37 H 6.864327 4.693494 5.911398 5.330649 7.509962 38 H 3.744680 5.588625 5.044688 5.591312 3.222822 39 H 4.670514 7.182331 3.363508 7.316370 4.219319 40 H 4.586929 8.499822 2.156208 9.956153 5.816190 41 H 5.637999 9.353354 2.136689 9.739546 5.280776 42 H 1.077129 6.817867 4.894075 8.228467 3.142867 43 H 7.506549 1.076265 9.766451 2.938547 8.438341 44 H 3.127194 8.502546 5.730909 8.723077 1.077017 45 H 9.006381 2.722206 11.278185 2.156294 9.524935 46 H 7.535292 4.024986 8.783373 2.139035 7.321014 47 H 10.824900 5.058449 13.115068 3.397051 10.979417 48 H 9.656261 5.881783 11.060898 3.397835 9.150866 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366442 33 H 5.699342 4.992701 6.805581 6.223945 7.036262 34 H 6.921586 6.437944 8.156838 7.749694 8.526886 35 H 6.170787 4.572765 7.095826 5.753437 6.921189 36 H 7.649780 6.266605 8.689791 7.495031 8.626091 37 H 6.513923 5.464370 7.587811 6.704143 7.674514 38 H 6.889920 5.285907 7.752682 6.363104 7.526821 39 H 8.694265 6.918757 9.574093 7.988484 9.264270 40 H 11.120962 10.205850 12.350385 11.529916 12.542391 41 H 11.113012 9.383740 12.036152 10.452868 11.739900 42 H 9.186284 8.616902 10.345253 9.841773 10.648068 43 H 2.911305 4.307342 4.244289 5.305647 5.283324 44 H 9.822307 8.478624 10.597171 9.359927 10.388436 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353769 3.321063 0.000000 34 H 9.896279 2.563569 1.772995 0.000000 35 H 8.156654 3.051466 4.239083 4.683858 0.000000 36 H 9.894953 2.504063 4.717408 4.515154 1.770931 37 H 8.972071 2.479232 4.892860 4.822441 1.768374 38 H 8.698473 4.021748 2.540862 3.480894 3.450641 39 H 10.410059 4.273446 4.487586 4.651953 3.447232 40 H 13.895255 4.515572 6.118432 4.701897 6.463245 41 H 12.877269 5.761166 6.552453 6.205405 5.490123 42 H 11.947972 4.685826 3.632258 2.541239 6.706205 43 H 6.616600 5.156178 4.594621 5.161001 5.901272 44 H 11.411775 6.843176 4.766499 5.174297 7.101728 45 H 4.570690 6.835719 5.863956 6.895720 6.655755 46 H 4.585742 5.542425 4.546416 5.975030 3.686274 47 H 2.666959 8.938336 7.671305 8.973345 8.122367 48 H 2.667270 8.012598 6.738341 8.308545 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987681 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208421 6.989266 4.556681 5.338026 4.228548 43 H 6.830613 5.666807 6.563651 8.233914 9.337639 44 H 7.101286 8.264537 3.740180 4.576379 6.584162 45 H 7.984602 6.762860 7.384496 9.194504 11.159277 46 H 5.409917 4.812820 4.422490 5.913448 9.450800 47 H 9.684511 8.516939 8.763534 10.624105 13.250553 48 H 7.715700 7.083216 6.482913 7.969853 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128277 0.000000 43 H 10.392204 7.464403 0.000000 44 H 5.476653 4.155445 9.289781 0.000000 45 H 11.552519 9.163672 2.249091 10.215585 0.000000 46 H 8.370960 8.092441 4.774349 7.763935 4.281442 47 H 13.082162 11.136262 4.693240 11.498789 2.449257 48 H 10.394254 10.294728 6.323541 9.403957 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259007442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860798528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 617. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000710 -0.000003349 -0.000002007 2 9 0.000000362 -0.000003518 -0.000000967 3 9 0.000000205 -0.000000192 -0.000000678 4 8 -0.000000304 0.000001456 0.000000623 5 7 -0.000000819 -0.000001827 0.000003126 6 7 0.000000286 0.000000180 -0.000001459 7 7 -0.000000694 -0.000000283 0.000003985 8 7 -0.000001133 -0.000002519 0.000005430 9 7 -0.000000423 0.000005175 0.000000588 10 6 0.000000034 -0.000000291 0.000000004 11 6 0.000000472 -0.000000703 -0.000001915 12 6 -0.000000253 -0.000001892 0.000001328 13 6 0.000000030 -0.000000304 -0.000000095 14 6 0.000000717 0.000001030 -0.000003236 15 6 0.000000547 -0.000001037 -0.000001778 16 6 0.000000172 -0.000001902 -0.000000652 17 6 -0.000000054 0.000001357 0.000000091 18 6 0.000000256 -0.000000663 -0.000001329 19 6 0.000000438 -0.000001892 -0.000000769 20 6 -0.000000077 0.000001417 -0.000000116 21 6 -0.000000737 -0.000003006 0.000003637 22 6 0.000000488 -0.000002471 -0.000001568 23 6 0.000000065 -0.000000248 -0.000000485 24 6 0.000000248 0.000000629 -0.000000899 25 6 -0.000001276 -0.000000631 0.000005172 26 6 0.000000255 -0.000000043 -0.000000899 27 6 0.000000009 0.000002516 -0.000000601 28 6 0.000000077 0.000001126 -0.000000542 29 6 -0.000000141 0.000003679 -0.000000107 30 6 -0.000000129 0.000003012 -0.000000230 31 6 -0.000000299 0.000004248 0.000000295 32 1 0.000000714 -0.000001924 -0.000002489 33 1 -0.000000318 -0.000001659 0.000001689 34 1 0.000000008 -0.000003288 0.000000717 35 1 0.000000508 0.000002244 -0.000002650 36 1 0.000000727 0.000001333 -0.000003303 37 1 0.000001041 0.000000741 -0.000004554 38 1 -0.000000516 0.000001444 0.000001925 39 1 -0.000000202 0.000002624 0.000000385 40 1 0.000000444 -0.000003179 -0.000001174 41 1 -0.000000174 0.000002702 0.000000097 42 1 -0.000000441 -0.000004351 0.000002955 43 1 0.000000559 -0.000003422 -0.000001680 44 1 -0.000001524 0.000000428 0.000006263 45 1 0.000000391 -0.000001479 -0.000001328 46 1 -0.000000048 0.000003009 -0.000000456 47 1 0.000000122 0.000000598 -0.000000595 48 1 -0.000000322 0.000005125 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001891 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 0.000000042 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 5.00D-12 DEPred=-1.16D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.73828012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.600625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570496 2.601823 2 9 0 -3.556458 -0.945762 1.733656 3 9 0 -6.924673 -0.955659 -1.506393 4 8 0 -0.782368 0.315555 -1.214379 5 7 0 -2.183197 1.986168 0.810105 6 7 0 1.563178 -1.044154 0.236813 7 7 0 -1.974629 2.727573 -0.298776 8 7 0 -3.796989 3.457329 0.804347 9 7 0 8.658710 0.774853 -1.744835 10 6 0 -1.502786 -0.184658 -0.115627 11 6 0 -0.864154 -1.546697 0.272600 12 6 0 -1.375823 0.813213 1.054998 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773669 -2.474242 -0.935799 15 6 0 0.491475 -1.365339 0.888590 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407583 -0.220032 -1.795905 18 6 0 2.655858 -0.935369 1.065365 19 6 0 -5.260857 -0.963159 0.138688 20 6 0 -4.734909 -0.405256 -2.157414 21 6 0 -3.278576 2.424588 1.443635 22 6 0 2.396178 -1.184053 2.385800 23 6 0 -5.638401 -0.773936 -1.178609 24 6 0 3.952388 -0.572936 0.483674 25 6 0 -2.967421 3.596912 -0.254024 26 6 0 5.120586 -0.540748 1.252545 27 6 0 4.028794 -0.250297 -0.875040 28 6 0 6.331271 -0.193764 0.685550 29 6 0 5.234919 0.097364 -1.453366 30 6 0 6.394924 0.127953 -0.674332 31 6 0 7.643814 0.485028 -1.264971 32 1 0 -1.519382 -1.987156 1.024909 33 1 0 -0.332476 1.112531 1.137390 34 1 0 -1.699293 0.378648 1.995723 35 1 0 -0.097707 -2.051118 -1.674386 36 1 0 -1.754207 -2.608769 -1.389378 37 1 0 -0.395086 -3.448612 -0.632405 38 1 0 -1.020622 1.253171 -1.304464 39 1 0 -2.679142 0.062831 -2.540884 40 1 0 -5.972219 -1.247832 0.898220 41 1 0 -5.068742 -0.268234 -3.174905 42 1 0 -3.646988 1.972233 2.349093 43 1 0 3.070682 -1.162161 3.224197 44 1 0 -3.088524 4.355634 -1.008769 45 1 0 5.089016 -0.794056 2.302682 46 1 0 3.126118 -0.275700 -1.466813 47 1 0 7.228942 -0.172638 1.286113 48 1 0 5.285624 0.346060 -2.503500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522098 4.239977 6.279265 0.000000 5 N 4.942333 3.366750 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075119 4.852509 7 N 5.854572 4.486240 6.287087 2.842120 1.350110 8 N 7.009102 4.506515 5.881869 4.799368 2.183729 9 N 9.329629 12.816815 15.680987 9.467117 11.204551 10 C 3.788356 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544993 2.882661 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953964 4.148030 6.361330 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978349 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919723 4.310851 5.658355 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586536 21 C 5.786237 3.394199 5.781242 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031229 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621300 11.064235 5.107907 6.655898 25 C 6.973532 4.993367 6.160695 4.057590 2.083716 26 C 4.694501 8.699804 12.364147 6.454752 7.741208 27 C 4.962213 8.051398 10.994298 4.856194 6.813980 28 C 6.065377 9.971519 13.457531 7.380582 8.789982 29 C 6.276755 9.409226 12.205218 6.025983 7.982439 30 C 6.749416 10.294720 13.389481 7.200025 8.901723 31 C 8.172471 11.682680 14.641539 8.428038 10.155270 32 H 2.789562 2.395099 6.057115 3.295464 4.034117 33 H 3.240569 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979911 6.916337 2.506294 5.178962 36 H 4.821522 3.970773 5.429565 3.086547 5.112261 37 H 3.909515 4.675123 7.043733 3.828529 5.900425 38 H 5.132727 4.527244 6.306942 0.971598 2.521957 39 H 6.389900 4.478686 4.486872 2.328355 3.895422 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749471 5.411931 42 H 5.647359 2.983564 5.846413 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060578 6.583546 44 H 7.927237 5.987041 6.570655 4.656487 3.121263 45 H 4.424296 8.665507 12.604122 6.933549 7.927327 46 H 4.889413 7.439677 10.073842 3.961006 6.203969 47 H 6.763422 10.822332 14.447700 8.406657 9.668267 48 H 7.096962 9.889626 12.319904 6.203490 8.333860 6 7 8 9 10 6 N 0.000000 7 N 5.198929 0.000000 8 N 7.022595 2.251759 0.000000 9 N 7.588299 10.907433 12.993785 0.000000 10 C 3.203605 2.955887 4.401566 10.335908 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571689 2.419927 3.593915 10.417888 1.543447 13 C 4.634503 3.282763 4.147004 11.753357 1.526402 14 C 2.980105 5.376521 6.881286 10.009043 2.538993 15 C 1.294806 4.923763 6.454157 8.844155 2.525775 16 C 5.503392 4.073998 4.243037 12.870096 2.558148 17 C 5.433193 3.603210 4.520611 12.107347 2.540244 18 C 1.375602 6.059656 7.810451 6.845168 4.387782 19 C 6.825221 4.961066 4.703905 14.153540 3.846275 20 C 6.768044 4.570371 4.956943 13.451837 3.829383 21 C 6.077102 2.197288 1.320604 12.465423 3.520353 22 C 2.309027 6.450715 7.899287 7.753629 4.738971 23 C 7.344331 5.143724 5.022601 14.391899 4.310510 24 C 2.447715 6.828991 8.740636 5.378871 5.501713 25 C 6.504363 1.320374 1.351967 12.056262 4.057656 26 C 3.733668 7.964333 9.783079 4.820105 6.772573 27 C 2.818810 6.726134 8.820981 4.821161 5.583852 28 C 4.864076 8.859519 10.766905 3.501709 7.874923 29 C 4.200173 7.760713 9.897575 3.502326 6.875010 30 C 5.054680 8.772028 10.823416 2.586346 7.923617 31 C 6.447316 9.923558 12.000360 1.159432 9.242823 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009292 2.714332 4.196647 9.447892 2.149971 34 H 3.970120 3.295145 3.911263 11.019845 2.194021 35 H 2.724921 5.315169 7.083205 9.201408 2.808496 36 H 4.012177 5.451105 6.766309 10.954638 2.749904 37 H 3.220521 6.383692 7.831297 10.052183 3.485320 38 H 3.785401 2.023709 4.124755 9.701144 1.926958 39 H 5.190212 3.553060 4.895178 11.388045 2.706831 40 H 7.567110 5.763451 5.184494 15.004702 4.704684 41 H 7.498282 5.178852 5.597465 13.841101 4.699171 42 H 6.380138 3.221573 2.148080 13.023984 3.914668 43 H 3.348277 7.279872 8.623240 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302898 4.891474 45 H 4.094129 8.310507 9.963953 5.620194 7.047797 46 H 2.436317 6.033372 8.186763 5.638310 4.822940 47 H 5.827645 9.778999 11.618086 3.482617 8.843534 48 H 4.826863 7.952590 10.154590 3.483841 7.215685 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482840 17 C 3.536634 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394552 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918521 5.535129 6.990657 5.288240 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155767 26 C 6.147304 6.638943 8.275038 6.577955 4.716045 27 C 5.190248 5.836607 7.009416 5.292757 4.106865 28 C 7.333151 7.781374 9.375356 7.636067 5.959616 29 C 6.548328 7.106774 8.274730 6.556231 5.488581 30 C 7.509684 7.990286 9.379767 7.630761 6.286761 31 C 8.881304 9.319003 10.677039 8.928587 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011096 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943567 2.859406 3.756030 6.230378 5.513559 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010414 45 H 6.334662 6.777475 8.535784 6.905205 4.843904 46 H 4.534673 5.273777 6.173953 4.508204 3.698186 47 H 8.271243 8.664138 10.352613 8.618356 6.853760 48 H 7.007784 7.566770 8.529125 6.864897 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408039 4.183930 6.830073 4.136321 4.805879 22 C 6.629361 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524540 4.140072 7.341908 5.119406 4.771189 26 C 9.088657 9.062316 2.503128 10.449567 10.429619 27 C 8.083614 7.493238 2.473753 9.371949 8.858385 28 C 10.279479 10.050054 3.768673 11.630496 11.427489 29 C 9.398930 8.655110 3.749947 10.668677 10.007287 30 C 10.423456 9.872597 4.258852 11.734937 11.240864 31 C 11.765865 11.086586 5.685746 13.061319 12.442743 32 H 2.761966 3.826882 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623426 5.440114 5.704457 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563077 3.784564 4.041441 5.579338 4.944272 36 H 3.389060 2.933425 5.317396 4.164086 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348685 4.695141 7.058893 4.013352 5.210051 43 H 7.541535 8.249664 2.209994 8.886760 9.511146 44 H 5.392496 4.653826 8.080511 5.858776 5.166821 45 H 9.207566 9.450932 2.733346 10.575033 10.795977 46 H 7.326676 6.542221 2.658615 8.566888 7.892367 47 H 11.205721 11.074148 4.641507 12.567282 12.451736 48 H 9.739394 8.740309 4.614599 10.950957 10.054617 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761880 8.799300 0.000000 24 C 7.886286 2.532457 9.735853 0.000000 25 C 2.086434 7.654704 5.205123 8.112681 0.000000 26 C 8.909301 3.020018 11.032710 1.398887 9.209008 27 C 8.119662 3.764361 9.686125 1.398585 8.008352 28 C 9.988974 4.399600 12.127850 2.417356 10.085519 29 C 9.289143 4.943650 10.911634 2.417915 8.997980 30 C 10.165477 5.203435 12.077608 2.792527 9.993189 31 C 11.419153 6.606939 13.342028 4.219440 11.104240 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778674 6.088962 4.650613 3.879576 34 H 2.642878 4.400804 5.188585 5.927335 4.126346 35 H 6.314422 4.843178 5.707564 4.821360 6.492528 36 H 5.973637 5.788565 4.300930 6.341780 6.424281 37 H 6.864323 4.693500 5.911395 5.330635 7.509959 38 H 3.744678 5.588616 5.044689 5.591327 3.222820 39 H 4.670503 7.182326 3.363508 7.316375 4.219307 40 H 4.586922 8.499825 2.156208 9.956162 5.816186 41 H 5.637987 9.353352 2.136689 9.739550 5.280762 42 H 1.077129 6.817869 4.894064 8.228499 3.142866 43 H 7.506547 1.076265 9.766451 2.938547 8.438335 44 H 3.127194 8.502540 5.730900 8.723109 1.077017 45 H 9.006343 2.722202 11.278177 2.156294 9.524889 46 H 7.535407 4.024990 8.783399 2.139035 7.321147 47 H 10.824894 5.058447 13.115066 3.397051 10.979405 48 H 9.656379 5.881785 11.060924 3.397835 9.151007 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699340 4.992780 6.805592 6.224023 7.036308 34 H 6.921586 6.437999 8.156848 7.749751 8.526922 35 H 6.170796 4.572737 7.095831 5.753410 6.921179 36 H 7.649787 6.266581 8.689795 7.495008 8.626082 37 H 6.513934 5.464321 7.587813 6.704095 7.674491 38 H 6.889911 5.285965 7.752684 6.363165 7.526852 39 H 8.694260 6.918778 9.574093 7.988508 9.264283 40 H 11.120964 10.205870 12.350390 11.529937 12.542405 41 H 11.113009 9.383755 12.036151 10.452884 11.739909 42 H 9.186286 8.616978 10.345268 9.841855 10.648120 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822300 8.478720 10.597182 9.360034 10.388499 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353819 3.321063 0.000000 34 H 9.896317 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894942 2.504063 4.717410 4.515151 1.770931 37 H 8.972044 2.479231 4.892864 4.822441 1.768374 38 H 8.698509 4.021748 2.540860 3.480893 3.450643 39 H 10.410074 4.273449 4.487584 4.651950 3.447232 40 H 13.895271 4.515574 6.118433 4.701898 6.463239 41 H 12.877280 5.761170 6.552451 6.205403 5.490120 42 H 11.948031 4.685822 3.632259 2.541240 6.706201 43 H 6.616600 5.156178 4.594614 5.160999 5.901275 44 H 11.411850 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835723 5.863919 6.895694 6.655777 46 H 4.585742 5.542421 4.546529 5.975108 3.686223 47 H 2.666959 8.938338 7.671298 8.973341 8.122378 48 H 2.667270 8.012595 6.738442 8.308618 5.950978 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790587 0.000000 39 H 3.052690 4.603199 2.386699 0.000000 40 H 4.987672 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208411 6.989260 4.556679 5.338016 4.228540 43 H 6.830616 5.666815 6.563640 8.233908 9.337643 44 H 7.101280 8.264534 3.740178 4.576366 6.584158 45 H 7.984622 6.762897 7.384464 9.194491 11.159272 46 H 5.409878 4.812742 4.422585 5.913483 9.450828 47 H 9.684522 8.516955 8.763523 10.624099 13.250553 48 H 7.715666 7.083148 6.482999 7.969888 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392201 7.464404 0.000000 44 H 5.476638 4.155445 9.289773 0.000000 45 H 11.552510 9.163638 2.249080 10.215536 0.000000 46 H 8.370983 8.092546 4.774355 7.764073 4.281443 47 H 13.082158 11.136258 4.693235 11.498775 2.449256 48 H 10.394278 10.294836 6.323545 9.404108 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251420306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853211335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2137 1022. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000610 -0.000003294 -0.000002150 2 9 0.000000436 -0.000003559 -0.000000850 3 9 0.000000127 -0.000000200 -0.000000697 4 8 -0.000000115 0.000001355 0.000000622 5 7 -0.000000414 -0.000001830 0.000002912 6 7 0.000000373 0.000000184 -0.000001343 7 7 -0.000001217 -0.000000198 0.000004048 8 7 -0.000001066 -0.000002154 0.000004826 9 7 -0.000000394 0.000005239 0.000000592 10 6 -0.000000016 -0.000000391 -0.000000015 11 6 0.000000515 -0.000000619 -0.000001945 12 6 -0.000000185 -0.000001906 0.000001376 13 6 0.000000088 -0.000000306 -0.000000309 14 6 0.000000694 0.000001025 -0.000003154 15 6 0.000000386 -0.000001095 -0.000001741 16 6 0.000000341 -0.000001885 -0.000000632 17 6 -0.000000114 0.000001336 0.000000070 18 6 0.000000447 -0.000000526 -0.000001326 19 6 0.000000130 -0.000001924 -0.000000859 20 6 -0.000000028 0.000001402 -0.000000054 21 6 -0.000000683 -0.000003094 0.000003728 22 6 0.000000566 -0.000002518 -0.000001743 23 6 0.000000224 -0.000000199 -0.000000561 24 6 0.000000122 0.000000613 -0.000000952 25 6 -0.000001174 -0.000000592 0.000005387 26 6 0.000000209 -0.000000061 -0.000001033 27 6 -0.000000041 0.000002494 -0.000000362 28 6 0.000000075 0.000001113 -0.000000612 29 6 -0.000000182 0.000003706 -0.000000090 30 6 -0.000000111 0.000002992 -0.000000038 31 6 -0.000000256 0.000004189 0.000000228 32 1 0.000000652 -0.000001878 -0.000002464 33 1 -0.000000309 -0.000001684 0.000001678 34 1 -0.000000039 -0.000003292 0.000000839 35 1 0.000000527 0.000002275 -0.000002683 36 1 0.000000711 0.000001323 -0.000003326 37 1 0.000001053 0.000000725 -0.000004568 38 1 -0.000000550 0.000001460 0.000001925 39 1 -0.000000265 0.000002583 0.000000440 40 1 0.000000431 -0.000003180 -0.000001129 41 1 -0.000000165 0.000002689 0.000000157 42 1 -0.000000583 -0.000004471 0.000003244 43 1 0.000000587 -0.000003421 -0.000001668 44 1 -0.000001522 0.000000315 0.000006386 45 1 0.000000385 -0.000001524 -0.000001291 46 1 -0.000000047 0.000003038 -0.000000468 47 1 0.000000106 0.000000579 -0.000000623 48 1 -0.000000320 0.000005170 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000046 Search for a local minimum. Step number 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= -2.05D-11 DEPred=-1.60D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.99877172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.610895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570526 2.601826 2 9 0 -3.556453 -0.945738 1.733665 3 9 0 -6.924679 -0.955651 -1.506374 4 8 0 -0.782364 0.315525 -1.214393 5 7 0 -2.183173 1.986171 0.810079 6 7 0 1.563171 -1.044161 0.236820 7 7 0 -1.974605 2.727561 -0.298811 8 7 0 -3.796948 3.457350 0.804317 9 7 0 8.658684 0.774920 -1.744823 10 6 0 -1.502783 -0.184671 -0.115633 11 6 0 -0.864160 -1.546711 0.272606 12 6 0 -1.375808 0.813210 1.054981 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773679 -2.474267 -0.935783 15 6 0 0.491470 -1.365354 0.888597 16 6 0 -3.929329 -0.768447 0.445793 17 6 0 -3.407585 -0.220053 -1.795906 18 6 0 2.655852 -0.935381 1.065371 19 6 0 -5.260859 -0.963142 0.138703 20 6 0 -4.734914 -0.405273 -2.157408 21 6 0 -3.278542 2.424609 1.443612 22 6 0 2.396176 -1.184079 2.385804 23 6 0 -5.638406 -0.773933 -1.178596 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967386 3.596913 -0.254060 26 6 0 5.120589 -0.540808 1.252535 27 6 0 4.028768 -0.250222 -0.875017 28 6 0 6.331269 -0.193807 0.685542 29 6 0 5.234889 0.097456 -1.453341 30 6 0 6.394906 0.127986 -0.674323 31 6 0 7.643792 0.485079 -1.264960 32 1 0 -1.519391 -1.987158 1.024920 33 1 0 -0.332458 1.112521 1.137366 34 1 0 -1.699279 0.378659 1.995712 35 1 0 -0.097714 -2.051154 -1.674374 36 1 0 -1.754218 -2.608794 -1.389362 37 1 0 -0.395101 -3.448637 -0.632380 38 1 0 -1.020614 1.253141 -1.304487 39 1 0 -2.679145 0.062794 -2.540890 40 1 0 -5.972220 -1.247800 0.898241 41 1 0 -5.068749 -0.268262 -3.174899 42 1 0 -3.646954 1.972268 2.349078 43 1 0 3.070681 -1.162189 3.224201 44 1 0 -3.088485 4.355629 -1.008812 45 1 0 5.089031 -0.794179 2.302658 46 1 0 3.126083 -0.275581 -1.466777 47 1 0 7.228951 -0.172728 1.286092 48 1 0 5.285581 0.346211 -2.503462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942351 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334866 8.665458 3.075110 4.852488 7 N 5.854592 4.486238 6.287090 2.842120 1.350110 8 N 7.009119 4.506518 5.881885 4.799372 2.183729 9 N 9.329629 12.816791 15.680974 9.467090 11.204487 10 C 3.788366 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148034 6.361334 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248157 9.919721 4.310849 5.658339 19 C 6.518452 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786253 3.394202 5.781254 4.212378 1.339189 22 C 1.710787 5.992986 10.103443 5.031237 5.788249 23 C 7.460362 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621286 11.064230 5.107897 6.655867 25 C 6.973551 4.993368 6.160706 4.057593 2.083716 26 C 4.694502 8.699800 12.364148 6.454757 7.741209 27 C 4.962210 8.051370 10.994283 4.856155 6.813899 28 C 6.065377 9.971511 13.457529 7.380580 8.789968 29 C 6.276753 9.409196 12.205202 6.025943 7.982353 30 C 6.749415 10.294700 13.389471 7.200004 8.901671 31 C 8.172471 11.682658 14.641528 8.428014 10.155211 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240590 3.871195 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916343 2.506291 5.178961 36 H 4.821515 3.970781 5.429571 3.086544 5.112264 37 H 3.909499 4.675128 7.043737 3.828527 5.900426 38 H 5.132744 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936101 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647373 2.983569 5.846427 4.863023 2.123997 43 H 2.443171 6.796136 11.060209 6.060586 6.583550 44 H 7.927257 5.987041 6.570665 4.656490 3.121264 45 H 4.424297 8.665513 12.604128 6.933568 7.927363 46 H 4.889409 7.439639 10.073821 3.960942 6.203853 47 H 6.763424 10.822329 14.447701 8.406663 9.668273 48 H 7.096959 9.889588 12.319882 6.203435 8.333745 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907364 12.993703 0.000000 10 C 3.203595 2.955887 4.401570 10.335884 0.000000 11 C 2.479067 4.452977 5.824481 10.007225 1.553615 12 C 3.571669 2.419928 3.593915 10.417841 1.543447 13 C 4.634497 3.282764 4.147013 11.753337 1.526402 14 C 2.980113 5.376521 6.881292 10.009058 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073998 4.243045 12.870076 2.558147 17 C 5.433190 3.603215 4.520626 12.107330 2.540244 18 C 1.375602 6.059643 7.810433 6.845167 4.387776 19 C 6.825216 4.961066 4.703916 14.153523 3.846275 20 C 6.768041 4.570376 4.956960 13.451823 3.829383 21 C 6.077081 2.197288 1.320604 12.465351 3.520357 22 C 2.309027 6.450722 7.899287 7.753629 4.738975 23 C 7.344327 5.143727 5.022616 14.391885 4.310510 24 C 2.447714 6.828962 8.740600 5.378871 5.501702 25 C 6.504343 1.320374 1.351967 12.056182 4.057659 26 C 3.733666 7.964338 9.783079 4.820105 6.772575 27 C 2.818810 6.726046 8.820889 4.821162 5.583818 28 C 4.864074 8.859509 10.766886 3.501709 7.874919 29 C 4.200172 7.760619 9.897474 3.502326 6.874976 30 C 5.054678 8.771973 10.823351 2.586346 7.923597 31 C 6.447315 9.923494 12.000285 1.159432 9.242800 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009264 2.714334 4.196646 9.447837 2.149971 34 H 3.970101 3.295146 3.911263 11.019802 2.194021 35 H 2.724928 5.315168 7.083209 9.201422 2.808495 36 H 4.012183 5.451106 6.766319 10.954652 2.749904 37 H 3.220534 6.383692 7.831303 10.052213 3.485320 38 H 3.785389 2.023709 4.124758 9.701103 1.926957 39 H 5.190209 3.553066 4.895192 11.388029 2.706831 40 H 7.567105 5.763451 5.184503 15.004684 4.704684 41 H 7.498281 5.178858 5.597484 13.841090 4.699171 42 H 6.380117 3.221573 2.148081 13.023916 3.914672 43 H 3.348277 7.279882 8.623242 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302812 4.891477 45 H 4.094125 8.310550 9.963992 5.620195 7.047811 46 H 2.436318 6.033243 8.186635 5.638310 4.822888 47 H 5.827643 9.779010 11.618090 3.482617 8.843537 48 H 4.826863 7.952460 10.154454 3.483841 7.215639 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650111 1.392175 3.571939 4.870410 18 C 3.659602 4.394538 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124947 21 C 4.792899 2.523497 3.431473 5.994569 5.374464 22 C 3.902165 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496033 24 C 4.918520 5.535103 6.990648 5.288247 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638943 8.275039 6.577947 4.716044 27 C 5.190248 5.836542 7.009390 5.292785 4.106864 28 C 7.333149 7.781363 9.375352 7.636065 5.959615 29 C 6.548327 7.106708 8.274703 6.556258 5.488580 30 C 7.509682 7.990245 9.379751 7.630773 6.286759 31 C 8.881302 9.318958 10.677021 8.928601 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647362 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756039 6.230385 5.513554 43 H 4.933836 5.327193 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777502 8.535796 6.905184 4.843901 46 H 4.534673 5.273684 6.173915 4.508250 3.698185 47 H 8.271241 8.664142 10.352615 8.618346 6.853759 48 H 7.007783 7.566684 8.529089 6.864936 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183942 6.830054 4.136330 4.805892 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227948 9.081438 25 C 4.524544 4.140083 7.341893 5.119412 4.771202 26 C 9.088656 9.062319 2.503127 10.449566 10.429621 27 C 8.083589 7.493217 2.473752 9.371929 8.858368 28 C 10.279473 10.050053 3.768673 11.630492 11.427488 29 C 9.398904 8.655087 3.749946 10.668655 10.007268 30 C 10.423439 9.872584 4.258851 11.734923 11.240854 31 C 11.765846 11.086571 5.685745 13.061303 12.442731 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643210 4.234827 5.203655 35 H 4.563082 3.784567 4.041445 5.579344 4.944276 36 H 3.389067 2.933425 5.317399 4.164094 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348694 4.695153 7.058873 4.013363 5.210064 43 H 7.541533 8.249668 2.209993 8.886758 9.511148 44 H 5.392500 4.653838 8.080497 5.858782 5.166835 45 H 9.207574 9.450943 2.733346 10.575040 10.795986 46 H 7.326641 6.542188 2.658613 8.566860 7.892341 47 H 11.205721 11.074152 4.641507 12.567282 12.451739 48 H 9.739360 8.740277 4.614599 10.950928 10.054591 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761891 8.799299 0.000000 24 C 7.886252 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112647 0.000000 26 C 8.909299 3.020020 11.032711 1.398886 9.209011 27 C 8.119578 3.764359 9.686108 1.398585 8.008259 28 C 9.988957 4.399601 12.127847 2.417355 10.085504 29 C 9.289053 4.943648 10.911615 2.417915 8.997877 30 C 10.165418 5.203435 12.077597 2.792526 9.993127 31 C 11.419086 6.606939 13.342015 4.219440 11.104167 32 H 4.767977 4.222393 4.826353 5.677432 5.908834 33 H 3.239564 3.778678 6.088963 4.650580 3.879577 34 H 2.642877 4.400803 5.188585 5.927311 4.126346 35 H 6.314425 4.843175 5.707570 4.821367 6.492531 36 H 5.973647 5.788562 4.300936 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330650 7.509962 38 H 3.744680 5.588626 5.044688 5.591311 3.222822 39 H 4.670515 7.182331 3.363508 7.316371 4.219320 40 H 4.586930 8.499821 2.156208 9.956152 5.816190 41 H 5.638000 9.353354 2.136689 9.739547 5.280777 42 H 1.077129 6.817865 4.894077 8.228465 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723076 1.077017 45 H 9.006378 2.722206 11.278184 2.156294 9.524933 46 H 7.535291 4.024986 8.783374 2.139035 7.321014 47 H 10.824896 5.058449 13.115067 3.397051 10.979414 48 H 9.656259 5.881783 11.060899 3.397835 9.150865 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699340 4.992699 6.805579 6.223944 7.036260 34 H 6.921584 6.437942 8.156836 7.749692 8.526884 35 H 6.170788 4.572766 7.095828 5.753437 6.921190 36 H 7.649781 6.266605 8.689792 7.495032 8.626092 37 H 6.513924 5.464371 7.587812 6.704144 7.674516 38 H 6.889919 5.285907 7.752681 6.363104 7.526820 39 H 8.694265 6.918758 9.574094 7.988485 9.264271 40 H 11.120961 10.205850 12.350385 11.529916 12.542391 41 H 11.113013 9.383741 12.036152 10.452869 11.739901 42 H 9.186281 8.616900 10.345249 9.841771 10.648065 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822305 8.478624 10.597168 9.359925 10.388434 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353767 3.321063 0.000000 34 H 9.896277 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717408 4.515154 1.770931 37 H 8.972072 2.479232 4.892860 4.822441 1.768374 38 H 8.698472 4.021748 2.540862 3.480894 3.450641 39 H 10.410060 4.273445 4.487586 4.651953 3.447232 40 H 13.895255 4.515572 6.118432 4.701897 6.463245 41 H 12.877270 5.761165 6.552453 6.205405 5.490124 42 H 11.947968 4.685827 3.632258 2.541239 6.706205 43 H 6.616600 5.156178 4.594621 5.161000 5.901273 44 H 11.411772 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835719 5.863953 6.895717 6.655756 46 H 4.585742 5.542425 4.546415 5.975029 3.686275 47 H 2.666959 8.938336 7.671302 8.973342 8.122368 48 H 2.667270 8.012598 6.738340 8.308543 5.951018 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386701 0.000000 40 H 4.987682 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208423 6.989267 4.556681 5.338027 4.228550 43 H 6.830613 5.666807 6.563652 8.233915 9.337638 44 H 7.101286 8.264537 3.740180 4.576380 6.584162 45 H 7.984603 6.762862 7.384496 9.194504 11.159276 46 H 5.409917 4.812820 4.422490 5.913449 9.450801 47 H 9.684512 8.516941 8.763534 10.624105 13.250552 48 H 7.715701 7.083217 6.482913 7.969854 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128279 0.000000 43 H 10.392204 7.464401 0.000000 44 H 5.476655 4.155445 9.289781 0.000000 45 H 11.552520 9.163668 2.249090 10.215582 0.000000 46 H 8.370961 8.092441 4.774349 7.763935 4.281442 47 H 13.082163 11.136258 4.693240 11.498786 2.449257 48 H 10.394256 10.294726 6.323541 9.403956 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259041441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860832541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3567 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000714 -0.000003361 -0.000001985 2 9 0.000000364 -0.000003516 -0.000000964 3 9 0.000000220 -0.000000190 -0.000000673 4 8 -0.000000326 0.000001454 0.000000619 5 7 -0.000000854 -0.000001805 0.000003114 6 7 0.000000272 0.000000174 -0.000001473 7 7 -0.000000648 -0.000000262 0.000003970 8 7 -0.000001135 -0.000002540 0.000005480 9 7 -0.000000420 0.000005172 0.000000586 10 6 0.000000054 -0.000000280 0.000000005 11 6 0.000000469 -0.000000708 -0.000001902 12 6 -0.000000259 -0.000001899 0.000001322 13 6 0.000000047 -0.000000300 -0.000000085 14 6 0.000000721 0.000001035 -0.000003241 15 6 0.000000568 -0.000001019 -0.000001787 16 6 0.000000154 -0.000001902 -0.000000645 17 6 -0.000000060 0.000001359 0.000000079 18 6 0.000000240 -0.000000673 -0.000001350 19 6 0.000000446 -0.000001891 -0.000000769 20 6 -0.000000078 0.000001418 -0.000000115 21 6 -0.000000770 -0.000003006 0.000003655 22 6 0.000000467 -0.000002465 -0.000001548 23 6 0.000000052 -0.000000252 -0.000000488 24 6 0.000000258 0.000000631 -0.000000910 25 6 -0.000001261 -0.000000673 0.000005151 26 6 0.000000260 -0.000000040 -0.000000892 27 6 0.000000018 0.000002519 -0.000000617 28 6 0.000000082 0.000001128 -0.000000547 29 6 -0.000000140 0.000003677 -0.000000099 30 6 -0.000000128 0.000003014 -0.000000242 31 6 -0.000000318 0.000004246 0.000000306 32 1 0.000000721 -0.000001930 -0.000002491 33 1 -0.000000319 -0.000001659 0.000001690 34 1 0.000000007 -0.000003286 0.000000713 35 1 0.000000507 0.000002241 -0.000002648 36 1 0.000000728 0.000001334 -0.000003302 37 1 0.000001040 0.000000742 -0.000004553 38 1 -0.000000516 0.000001445 0.000001924 39 1 -0.000000196 0.000002629 0.000000383 40 1 0.000000445 -0.000003179 -0.000001176 41 1 -0.000000172 0.000002703 0.000000096 42 1 -0.000000435 -0.000004346 0.000002943 43 1 0.000000561 -0.000003422 -0.000001672 44 1 -0.000001523 0.000000433 0.000006256 45 1 0.000000391 -0.000001478 -0.000001325 46 1 -0.000000046 0.000003008 -0.000000452 47 1 0.000000121 0.000000598 -0.000000592 48 1 -0.000000323 0.000005122 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000049 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.32D-11 DEPred=-1.61D-11 R=-8.19D-01 Trust test=-8.19D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.54833161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 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D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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=-1.964851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570493 2.601823 2 9 0 -3.556458 -0.945765 1.733655 3 9 0 -6.924672 -0.955660 -1.506396 4 8 0 -0.782368 0.315558 -1.214377 5 7 0 -2.183200 1.986168 0.810108 6 7 0 1.563179 -1.044154 0.236812 7 7 0 -1.974631 2.727574 -0.298772 8 7 0 -3.796993 3.457326 0.804350 9 7 0 8.658713 0.774846 -1.744836 10 6 0 -1.502786 -0.184656 -0.115626 11 6 0 -0.864154 -1.546696 0.272599 12 6 0 -1.375824 0.813213 1.055000 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773668 -2.474239 -0.935800 15 6 0 0.491476 -1.365338 0.888590 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407583 -0.220029 -1.795905 18 6 0 2.655858 -0.935367 1.065364 19 6 0 -5.260856 -0.963161 0.138686 20 6 0 -4.734908 -0.405254 -2.157414 21 6 0 -3.278580 2.424585 1.443637 22 6 0 2.396178 -1.184050 2.385800 23 6 0 -5.638401 -0.773936 -1.178611 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967424 3.596912 -0.254020 26 6 0 5.120586 -0.540742 1.252545 27 6 0 4.028797 -0.250304 -0.875043 28 6 0 6.331271 -0.193759 0.685551 29 6 0 5.234923 0.097355 -1.453368 30 6 0 6.394926 0.127950 -0.674333 31 6 0 7.643817 0.485022 -1.264972 32 1 0 -1.519381 -1.987156 1.024909 33 1 0 -0.332478 1.112533 1.137393 34 1 0 -1.699295 0.378647 1.995724 35 1 0 -0.097706 -2.051114 -1.674387 36 1 0 -1.754206 -2.608767 -1.389379 37 1 0 -0.395084 -3.448609 -0.632407 38 1 0 -1.020623 1.253174 -1.304461 39 1 0 -2.679141 0.062835 -2.540883 40 1 0 -5.972219 -1.247836 0.898217 41 1 0 -5.068741 -0.268231 -3.174905 42 1 0 -3.646992 1.972229 2.349094 43 1 0 3.070683 -1.162158 3.224197 44 1 0 -3.088527 4.355635 -1.008764 45 1 0 5.089014 -0.794043 2.302684 46 1 0 3.126122 -0.275713 -1.466817 47 1 0 7.228941 -0.172628 1.286115 48 1 0 5.285628 0.346044 -2.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942331 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852512 7 N 5.854570 4.486241 6.287087 2.842120 1.350110 8 N 7.009100 4.506515 5.881868 4.799368 2.183728 9 N 9.329629 12.816817 15.680988 9.467119 11.204557 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804039 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919724 4.310851 5.658357 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786236 3.394199 5.781240 4.212375 1.339189 22 C 1.710787 5.992992 10.103445 5.031228 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107908 6.655902 25 C 6.973530 4.993368 6.160695 4.057590 2.083716 26 C 4.694501 8.699804 12.364147 6.454752 7.741208 27 C 4.962213 8.051401 10.994299 4.856198 6.813989 28 C 6.065377 9.971520 13.457531 7.380582 8.789983 29 C 6.276755 9.409229 12.205219 6.025987 7.982448 30 C 6.749416 10.294723 13.389481 7.200027 8.901729 31 C 8.172471 11.682682 14.641540 8.428041 10.155277 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178962 36 H 4.821523 3.970772 5.429564 3.086547 5.112260 37 H 3.909517 4.675122 7.043732 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936103 2.573927 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749471 5.411931 42 H 5.647358 2.983564 5.846411 4.863019 2.123997 43 H 2.443170 6.796141 11.060211 6.060576 6.583545 44 H 7.927235 5.987041 6.570654 4.656487 3.121263 45 H 4.424295 8.665507 12.604121 6.933547 7.927323 46 H 4.889413 7.439681 10.073844 3.961012 6.203981 47 H 6.763422 10.822332 14.447699 8.406656 9.668267 48 H 7.096962 9.889630 12.319906 6.203495 8.333872 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588299 10.907441 12.993794 0.000000 10 C 3.203606 2.955887 4.401566 10.335910 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571692 2.419927 3.593915 10.417893 1.543447 13 C 4.634504 3.282763 4.147003 11.753359 1.526402 14 C 2.980104 5.376521 6.881285 10.009041 2.538993 15 C 1.294806 4.923763 6.454158 8.844155 2.525775 16 C 5.503393 4.073999 4.243036 12.870098 2.558148 17 C 5.433194 3.603210 4.520610 12.107348 2.540244 18 C 1.375602 6.059657 7.810453 6.845168 4.387782 19 C 6.825222 4.961066 4.703904 14.153542 3.846275 20 C 6.768044 4.570371 4.956941 13.451838 3.829383 21 C 6.077105 2.197288 1.320604 12.465430 3.520353 22 C 2.309027 6.450714 7.899287 7.753629 4.738971 23 C 7.344331 5.143724 5.022599 14.391900 4.310510 24 C 2.447715 6.828994 8.740640 5.378871 5.501714 25 C 6.504366 1.320374 1.351967 12.056270 4.057656 26 C 3.733668 7.964332 9.783080 4.820105 6.772573 27 C 2.818810 6.726143 8.820991 4.821161 5.583855 28 C 4.864076 8.859520 10.766907 3.501709 7.874924 29 C 4.200173 7.760723 9.897586 3.502326 6.875013 30 C 5.054680 8.772034 10.823422 2.586346 7.923619 31 C 6.447316 9.923564 12.000368 1.159432 9.242825 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009295 2.714332 4.196647 9.447898 2.149972 34 H 3.970122 3.295145 3.911263 11.019850 2.194021 35 H 2.724920 5.315170 7.083204 9.201407 2.808496 36 H 4.012176 5.451105 6.766307 10.954637 2.749904 37 H 3.220519 6.383692 7.831297 10.052179 3.485320 38 H 3.785402 2.023709 4.124755 9.701148 1.926958 39 H 5.190212 3.553059 4.895176 11.388046 2.706831 40 H 7.567111 5.763452 5.184493 15.004704 4.704684 41 H 7.498282 5.178852 5.597463 13.841101 4.699171 42 H 6.380140 3.221573 2.148080 13.023992 3.914667 43 H 3.348277 7.279871 8.623240 7.724595 5.746873 44 H 7.235161 2.096529 2.143890 12.302906 4.891474 45 H 4.094130 8.310503 9.963949 5.620194 7.047795 46 H 2.436317 6.033385 8.186776 5.638310 4.822945 47 H 5.827646 9.778998 11.618085 3.482617 8.843534 48 H 4.826863 7.952603 10.154604 3.483841 7.215690 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394554 5.859306 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535132 6.990658 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155767 26 C 6.147304 6.638943 8.275038 6.577955 4.716045 27 C 5.190248 5.836614 7.009419 5.292754 4.106865 28 C 7.333151 7.781375 9.375356 7.636067 5.959617 29 C 6.548328 7.106781 8.274733 6.556228 5.488581 30 C 7.509684 7.990290 9.379768 7.630759 6.286761 31 C 8.881304 9.319008 10.677041 8.928585 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010414 45 H 6.334662 6.777472 8.535783 6.905207 4.843904 46 H 4.534673 5.273787 6.173957 4.508199 3.698186 47 H 8.271243 8.664138 10.352612 8.618357 6.853760 48 H 7.007784 7.566779 8.529129 6.864893 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183929 6.830075 4.136320 4.805877 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524539 4.140071 7.341910 5.119406 4.771188 26 C 9.088657 9.062316 2.503128 10.449567 10.429619 27 C 8.083616 7.493240 2.473753 9.371951 8.858387 28 C 10.279479 10.050054 3.768673 11.630497 11.427489 29 C 9.398933 8.655112 3.749947 10.668679 10.007288 30 C 10.423458 9.872598 4.258852 11.734939 11.240865 31 C 11.765867 11.086587 5.685746 13.061320 12.442744 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623428 5.440114 5.704456 34 H 2.948088 4.201561 4.643228 4.234827 5.203654 35 H 4.563076 3.784564 4.041441 5.579336 4.944271 36 H 3.389058 2.933425 5.317396 4.164084 3.785490 37 H 4.564711 4.566465 4.301983 5.517951 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348684 4.695139 7.058895 4.013350 5.210049 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392496 4.653825 8.080512 5.858776 5.166820 45 H 9.207566 9.450931 2.733346 10.575033 10.795976 46 H 7.326680 6.542224 2.658615 8.566891 7.892369 47 H 11.205721 11.074147 4.641507 12.567282 12.451735 48 H 9.739398 8.740312 4.614599 10.950960 10.054619 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761878 8.799300 0.000000 24 C 7.886290 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112684 0.000000 26 C 8.909302 3.020018 11.032710 1.398887 9.209008 27 C 8.119671 3.764361 9.686127 1.398585 8.008361 28 C 9.988977 4.399600 12.127850 2.417356 10.085520 29 C 9.289153 4.943650 10.911636 2.417915 8.997990 30 C 10.165483 5.203435 12.077609 2.792527 9.993196 31 C 11.419160 6.606939 13.342029 4.219440 11.104248 32 H 4.767973 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650617 3.879576 34 H 2.642878 4.400805 5.188585 5.927339 4.126345 35 H 6.314421 4.843178 5.707563 4.821359 6.492528 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693500 5.911395 5.330633 7.509959 38 H 3.744678 5.588615 5.044689 5.591328 3.222820 39 H 4.670502 7.182325 3.363508 7.316375 4.219306 40 H 4.586922 8.499826 2.156208 9.956163 5.816186 41 H 5.637985 9.353351 2.136689 9.739550 5.280760 42 H 1.077129 6.817870 4.894062 8.228503 3.142866 43 H 7.506547 1.076265 9.766451 2.938547 8.438334 44 H 3.127194 8.502539 5.730899 8.723112 1.077017 45 H 9.006340 2.722201 11.278176 2.156295 9.524884 46 H 7.535420 4.024990 8.783401 2.139035 7.321161 47 H 10.824894 5.058446 13.115065 3.397051 10.979404 48 H 9.656392 5.881785 11.060927 3.397835 9.151021 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699340 4.992789 6.805594 6.224032 7.036314 34 H 6.921587 6.438006 8.156849 7.749757 8.526926 35 H 6.170796 4.572734 7.095831 5.753407 6.921178 36 H 7.649788 6.266579 8.689795 7.495006 8.626080 37 H 6.513935 5.464316 7.587813 6.704089 7.674488 38 H 6.889910 5.285971 7.752684 6.363171 7.526856 39 H 8.694259 6.918780 9.574092 7.988510 9.264283 40 H 11.120964 10.205872 12.350391 11.529939 12.542407 41 H 11.113008 9.383756 12.036151 10.452886 11.739909 42 H 9.186287 8.616986 10.345270 9.841864 10.648127 43 H 2.911301 4.307346 4.244285 5.305651 5.283324 44 H 9.822299 8.478730 10.597183 9.360045 10.388506 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353825 3.321063 0.000000 34 H 9.896322 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972041 2.479231 4.892865 4.822441 1.768374 38 H 8.698513 4.021748 2.540860 3.480893 3.450643 39 H 10.410075 4.273450 4.487583 4.651950 3.447232 40 H 13.895273 4.515574 6.118433 4.701898 6.463238 41 H 12.877280 5.761171 6.552451 6.205403 5.490120 42 H 11.948039 4.685822 3.632259 2.541240 6.706200 43 H 6.616600 5.156178 4.594613 5.160999 5.901276 44 H 11.411857 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863916 6.895692 6.655779 46 H 4.585742 5.542421 4.546541 5.975117 3.686218 47 H 2.666959 8.938338 7.671298 8.973341 8.122379 48 H 2.667270 8.012594 6.738453 8.308626 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790587 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989260 4.556679 5.338014 4.228539 43 H 6.830616 5.666815 6.563639 8.233907 9.337644 44 H 7.101280 8.264533 3.740178 4.576365 6.584158 45 H 7.984624 6.762900 7.384461 9.194489 11.159271 46 H 5.409874 4.812733 4.422595 5.913486 9.450831 47 H 9.684523 8.516956 8.763521 10.624098 13.250553 48 H 7.715662 7.083141 6.483008 7.969891 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.392200 7.464405 0.000000 44 H 5.476637 4.155445 9.289772 0.000000 45 H 11.552509 9.163636 2.249079 10.215530 0.000000 46 H 8.370985 8.092558 4.774355 7.764087 4.281443 47 H 13.082157 11.136259 4.693234 11.498774 2.449256 48 H 10.394280 10.294848 6.323545 9.404124 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250691249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852482270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2390 909. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3109 587. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000605 -0.000003284 -0.000002165 2 9 0.000000433 -0.000003560 -0.000000851 3 9 0.000000118 -0.000000202 -0.000000699 4 8 -0.000000101 0.000001357 0.000000630 5 7 -0.000000372 -0.000001846 0.000002908 6 7 0.000000384 0.000000189 -0.000001327 7 7 -0.000001265 -0.000000217 0.000004059 8 7 -0.000001067 -0.000002132 0.000004775 9 7 -0.000000394 0.000005244 0.000000593 10 6 -0.000000025 -0.000000398 -0.000000024 11 6 0.000000517 -0.000000608 -0.000001948 12 6 -0.000000182 -0.000001897 0.000001379 13 6 0.000000074 -0.000000309 -0.000000317 14 6 0.000000691 0.000001016 -0.000003151 15 6 0.000000371 -0.000001113 -0.000001738 16 6 0.000000355 -0.000001887 -0.000000633 17 6 -0.000000114 0.000001334 0.000000076 18 6 0.000000464 -0.000000517 -0.000001308 19 6 0.000000124 -0.000001925 -0.000000857 20 6 -0.000000025 0.000001401 -0.000000053 21 6 -0.000000661 -0.000003095 0.000003724 22 6 0.000000584 -0.000002524 -0.000001768 23 6 0.000000232 -0.000000195 -0.000000567 24 6 0.000000112 0.000000609 -0.000000939 25 6 -0.000001177 -0.000000559 0.000005410 26 6 0.000000202 -0.000000066 -0.000001041 27 6 -0.000000047 0.000002493 -0.000000350 28 6 0.000000072 0.000001110 -0.000000606 29 6 -0.000000187 0.000003708 -0.000000096 30 6 -0.000000109 0.000002992 -0.000000029 31 6 -0.000000243 0.000004187 0.000000221 32 1 0.000000648 -0.000001873 -0.000002465 33 1 -0.000000310 -0.000001683 0.000001678 34 1 -0.000000038 -0.000003298 0.000000843 35 1 0.000000529 0.000002277 -0.000002684 36 1 0.000000710 0.000001322 -0.000003326 37 1 0.000001054 0.000000725 -0.000004568 38 1 -0.000000550 0.000001456 0.000001928 39 1 -0.000000271 0.000002578 0.000000443 40 1 0.000000428 -0.000003180 -0.000001126 41 1 -0.000000166 0.000002688 0.000000158 42 1 -0.000000589 -0.000004478 0.000003259 43 1 0.000000586 -0.000003421 -0.000001672 44 1 -0.000001522 0.000000309 0.000006393 45 1 0.000000385 -0.000001526 -0.000001293 46 1 -0.000000048 0.000003040 -0.000000471 47 1 0.000000107 0.000000578 -0.000000624 48 1 -0.000000320 0.000005174 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006393 RMS 0.000001892 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 0.000000053 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 4.41D-11 DEPred=-1.96D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.08294759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.185668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570528 2.601826 2 9 0 -3.556453 -0.945736 1.733666 3 9 0 -6.924680 -0.955650 -1.506372 4 8 0 -0.782364 0.315523 -1.214394 5 7 0 -2.183171 1.986171 0.810077 6 7 0 1.563171 -1.044162 0.236820 7 7 0 -1.974603 2.727560 -0.298814 8 7 0 -3.796944 3.457352 0.804316 9 7 0 8.658683 0.774925 -1.744821 10 6 0 -1.502783 -0.184673 -0.115634 11 6 0 -0.864161 -1.546712 0.272606 12 6 0 -1.375806 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773680 -2.474269 -0.935783 15 6 0 0.491469 -1.365356 0.888596 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407586 -0.220055 -1.795906 18 6 0 2.655851 -0.935382 1.065371 19 6 0 -5.260859 -0.963141 0.138705 20 6 0 -4.734914 -0.405274 -2.157407 21 6 0 -3.278539 2.424611 1.443611 22 6 0 2.396175 -1.184081 2.385804 23 6 0 -5.638406 -0.773933 -1.178594 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967383 3.596913 -0.254063 26 6 0 5.120588 -0.540811 1.252535 27 6 0 4.028767 -0.250218 -0.875015 28 6 0 6.331269 -0.193809 0.685542 29 6 0 5.234888 0.097461 -1.453339 30 6 0 6.394905 0.127989 -0.674322 31 6 0 7.643791 0.485083 -1.264959 32 1 0 -1.519392 -1.987159 1.024920 33 1 0 -0.332456 1.112519 1.137363 34 1 0 -1.699277 0.378659 1.995711 35 1 0 -0.097715 -2.051156 -1.674373 36 1 0 -1.754219 -2.608795 -1.389361 37 1 0 -0.395103 -3.448639 -0.632379 38 1 0 -1.020614 1.253138 -1.304490 39 1 0 -2.679145 0.062791 -2.540891 40 1 0 -5.972220 -1.247798 0.898243 41 1 0 -5.068750 -0.268264 -3.174899 42 1 0 -3.646950 1.972271 2.349078 43 1 0 3.070681 -1.162192 3.224201 44 1 0 -3.088482 4.355628 -1.008815 45 1 0 5.089031 -0.794185 2.302657 46 1 0 3.126081 -0.275575 -1.466775 47 1 0 7.228950 -0.172732 1.286092 48 1 0 5.285579 0.346219 -2.503459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942353 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665458 3.075110 4.852486 7 N 5.854594 4.486238 6.287090 2.842120 1.350110 8 N 7.009120 4.506519 5.881887 4.799372 2.183729 9 N 9.329629 12.816789 15.680974 9.467089 11.204481 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310849 5.658338 19 C 6.518451 2.334353 2.339794 4.850028 4.315246 20 C 7.350031 4.101380 2.349859 4.126920 4.586542 21 C 5.786254 3.394202 5.781255 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031237 5.788249 23 C 7.460362 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621285 11.064230 5.107896 6.655864 25 C 6.973552 4.993368 6.160707 4.057593 2.083716 26 C 4.694502 8.699799 12.364148 6.454758 7.741208 27 C 4.962210 8.051368 10.994283 4.856153 6.813893 28 C 6.065377 9.971509 13.457529 7.380579 8.789966 29 C 6.276753 9.409194 12.205202 6.025941 7.982347 30 C 6.749415 10.294698 13.389471 7.200003 8.901666 31 C 8.172471 11.682656 14.641528 8.428013 10.155206 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240592 3.871194 7.397572 2.523566 2.072566 34 H 3.183502 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916344 2.506291 5.178961 36 H 4.821515 3.970782 5.429572 3.086543 5.112264 37 H 3.909498 4.675128 7.043738 3.828527 5.900426 38 H 5.132746 4.527242 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895429 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647373 2.983570 5.846429 4.863024 2.123997 43 H 2.443171 6.796135 11.060209 6.060587 6.583550 44 H 7.927258 5.987041 6.570666 4.656490 3.121264 45 H 4.424298 8.665513 12.604128 6.933569 7.927364 46 H 4.889408 7.439636 10.073821 3.960939 6.203846 47 H 6.763424 10.822328 14.447701 8.406663 9.668272 48 H 7.096959 9.889585 12.319881 6.203432 8.333738 6 7 8 9 10 6 N 0.000000 7 N 5.198907 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907359 12.993697 0.000000 10 C 3.203595 2.955887 4.401571 10.335882 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571667 2.419928 3.593915 10.417837 1.543447 13 C 4.634497 3.282764 4.147014 11.753336 1.526402 14 C 2.980113 5.376521 6.881293 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073998 4.243046 12.870075 2.558147 17 C 5.433190 3.603215 4.520628 12.107330 2.540244 18 C 1.375602 6.059642 7.810431 6.845167 4.387776 19 C 6.825216 4.961066 4.703918 14.153522 3.846275 20 C 6.768041 4.570376 4.956962 13.451823 3.829383 21 C 6.077079 2.197288 1.320604 12.465345 3.520357 22 C 2.309027 6.450722 7.899287 7.753629 4.738975 23 C 7.344327 5.143727 5.022618 14.391884 4.310510 24 C 2.447714 6.828959 8.740596 5.378871 5.501701 25 C 6.504341 1.320374 1.351967 12.056176 4.057660 26 C 3.733665 7.964338 9.783077 4.820105 6.772575 27 C 2.818810 6.726041 8.820883 4.821162 5.583816 28 C 4.864073 8.859507 10.766883 3.501709 7.874918 29 C 4.200172 7.760613 9.897467 3.502326 6.874973 30 C 5.054678 8.771969 10.823346 2.586346 7.923595 31 C 6.447315 9.923489 12.000279 1.159432 9.242799 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009262 2.714334 4.196646 9.447832 2.149971 34 H 3.970099 3.295146 3.911263 11.019798 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808495 36 H 4.012184 5.451106 6.766320 10.954653 2.749904 37 H 3.220536 6.383692 7.831304 10.052216 3.485320 38 H 3.785389 2.023709 4.124758 9.701101 1.926957 39 H 5.190209 3.553067 4.895194 11.388029 2.706832 40 H 7.567104 5.763450 5.184504 15.004683 4.704684 41 H 7.498281 5.178858 5.597486 13.841090 4.699171 42 H 6.380115 3.221573 2.148081 13.023910 3.914673 43 H 3.348277 7.279883 8.623242 7.724594 5.746878 44 H 7.235138 2.096529 2.143890 12.302805 4.891477 45 H 4.094125 8.310552 9.963993 5.620195 7.047812 46 H 2.436319 6.033236 8.186628 5.638310 4.822885 47 H 5.827643 9.779009 11.618088 3.482617 8.843537 48 H 4.826863 7.952452 10.154445 3.483841 7.215637 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870410 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124947 21 C 4.792899 2.523498 3.431475 5.994569 5.374463 22 C 3.902165 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535100 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638942 8.275039 6.577948 4.716044 27 C 5.190248 5.836538 7.009389 5.292787 4.106864 28 C 7.333149 7.781361 9.375352 7.636065 5.959615 29 C 6.548327 7.106704 8.274701 6.556260 5.488580 30 C 7.509682 7.990242 9.379750 7.630774 6.286759 31 C 8.881302 9.318955 10.677019 8.928602 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756040 6.230386 5.513554 43 H 4.933836 5.327193 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777503 8.535796 6.905183 4.843901 46 H 4.534673 5.273679 6.173913 4.508252 3.698185 47 H 8.271240 8.664141 10.352615 8.618346 6.853759 48 H 7.007783 7.566678 8.529087 6.864938 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183943 6.830052 4.136331 4.805893 22 C 6.629358 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712983 1.466531 9.227947 9.081438 25 C 4.524544 4.140085 7.341891 5.119413 4.771204 26 C 9.088655 9.062319 2.503127 10.449566 10.429622 27 C 8.083587 7.493216 2.473752 9.371928 8.858368 28 C 10.279472 10.050053 3.768673 11.630491 11.427488 29 C 9.398902 8.655086 3.749946 10.668654 10.007268 30 C 10.423438 9.872584 4.258851 11.734922 11.240854 31 C 11.765845 11.086571 5.685745 13.061302 12.442730 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623405 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234827 5.203656 35 H 4.563082 3.784567 4.041445 5.579345 4.944277 36 H 3.389068 2.933425 5.317400 4.164095 3.785492 37 H 4.564717 4.566465 4.301992 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348695 4.695155 7.058871 4.013365 5.210066 43 H 7.541533 8.249668 2.209993 8.886758 9.511148 44 H 5.392500 4.653839 8.080496 5.858782 5.166836 45 H 9.207574 9.450944 2.733345 10.575039 10.795987 46 H 7.326639 6.542187 2.658613 8.566859 7.892340 47 H 11.205721 11.074153 4.641507 12.567282 12.451740 48 H 9.739358 8.740275 4.614599 10.950927 10.054590 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886249 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205134 8.112644 0.000000 26 C 8.909297 3.020020 11.032711 1.398886 9.209010 27 C 8.119573 3.764359 9.686108 1.398585 8.008253 28 C 9.988954 4.399601 12.127847 2.417355 10.085502 29 C 9.289046 4.943648 10.911615 2.417915 8.997870 30 C 10.165413 5.203435 12.077596 2.792526 9.993122 31 C 11.419081 6.606939 13.342014 4.219440 11.104161 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650577 3.879577 34 H 2.642877 4.400803 5.188586 5.927308 4.126346 35 H 6.314425 4.843175 5.707570 4.821368 6.492531 36 H 5.973648 5.788562 4.300937 6.341787 6.424289 37 H 6.864328 4.693494 5.911399 5.330651 7.509963 38 H 3.744681 5.588627 5.044688 5.591310 3.222822 39 H 4.670516 7.182332 3.363508 7.316371 4.219322 40 H 4.586931 8.499820 2.156208 9.956152 5.816191 41 H 5.638002 9.353354 2.136689 9.739547 5.280778 42 H 1.077129 6.817864 4.894079 8.228461 3.142867 43 H 7.506547 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730911 8.723073 1.077017 45 H 9.006378 2.722206 11.278184 2.156294 9.524934 46 H 7.535284 4.024985 8.783373 2.139035 7.321006 47 H 10.824894 5.058449 13.115067 3.397051 10.979413 48 H 9.656252 5.881783 11.060898 3.397835 9.150856 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699339 4.992694 6.805576 6.223938 7.036255 34 H 6.921583 6.437938 8.156834 7.749688 8.526881 35 H 6.170788 4.572768 7.095828 5.753439 6.921191 36 H 7.649781 6.266607 8.689793 7.495033 8.626093 37 H 6.513924 5.464374 7.587813 6.704147 7.674518 38 H 6.889920 5.285903 7.752681 6.363100 7.526818 39 H 8.694266 6.918757 9.574094 7.988485 9.264271 40 H 11.120960 10.205849 12.350384 11.529914 12.542389 41 H 11.113013 9.383741 12.036153 10.452869 11.739901 42 H 9.186279 8.616894 10.345245 9.841764 10.648059 43 H 2.911305 4.307342 4.244289 5.305647 5.283323 44 H 9.822304 8.478618 10.597166 9.359919 10.388429 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353762 3.321064 0.000000 34 H 9.896273 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239082 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698470 4.021748 2.540862 3.480894 3.450641 39 H 10.410060 4.273445 4.487587 4.651953 3.447232 40 H 13.895254 4.515571 6.118432 4.701897 6.463246 41 H 12.877270 5.761165 6.552453 6.205405 5.490125 42 H 11.947963 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160999 5.901272 44 H 11.411767 6.843177 4.766499 5.174297 7.101729 45 H 4.570690 6.835719 5.863954 6.895717 6.655756 46 H 4.585742 5.542425 4.546407 5.975024 3.686278 47 H 2.666959 8.938336 7.671301 8.973341 8.122368 48 H 2.667270 8.012599 6.738333 8.308538 5.951020 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987683 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338029 4.228551 43 H 6.830613 5.666807 6.563653 8.233915 9.337637 44 H 7.101287 8.264538 3.740180 4.576381 6.584163 45 H 7.984603 6.762861 7.384497 9.194505 11.159276 46 H 5.409920 4.812824 4.422485 5.913448 9.450799 47 H 9.684513 8.516941 8.763534 10.624106 13.250551 48 H 7.715703 7.083221 6.482908 7.969853 11.868046 41 42 43 44 45 41 H 0.000000 42 H 6.128281 0.000000 43 H 10.392204 7.464400 0.000000 44 H 5.476656 4.155445 9.289782 0.000000 45 H 11.552520 9.163667 2.249091 10.215584 0.000000 46 H 8.370961 8.092434 4.774349 7.763927 4.281442 47 H 13.082163 11.136255 4.693240 11.498785 2.449258 48 H 10.394255 10.294719 6.323541 9.403947 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259518332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861309443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2780 2556. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000724 -0.000003373 -0.000001965 2 9 0.000000363 -0.000003514 -0.000000965 3 9 0.000000231 -0.000000188 -0.000000669 4 8 -0.000000348 0.000001455 0.000000615 5 7 -0.000000888 -0.000001800 0.000003116 6 7 0.000000261 0.000000170 -0.000001490 7 7 -0.000000598 -0.000000249 0.000003968 8 7 -0.000001136 -0.000002559 0.000005531 9 7 -0.000000416 0.000005168 0.000000584 10 6 0.000000065 -0.000000269 0.000000011 11 6 0.000000464 -0.000000716 -0.000001894 12 6 -0.000000266 -0.000001902 0.000001317 13 6 0.000000057 -0.000000297 -0.000000073 14 6 0.000000724 0.000001041 -0.000003246 15 6 0.000000580 -0.000001002 -0.000001794 16 6 0.000000139 -0.000001900 -0.000000647 17 6 -0.000000059 0.000001361 0.000000076 18 6 0.000000224 -0.000000686 -0.000001359 19 6 0.000000461 -0.000001890 -0.000000767 20 6 -0.000000080 0.000001419 -0.000000117 21 6 -0.000000789 -0.000003005 0.000003656 22 6 0.000000450 -0.000002457 -0.000001526 23 6 0.000000038 -0.000000258 -0.000000484 24 6 0.000000268 0.000000633 -0.000000918 25 6 -0.000001266 -0.000000703 0.000005126 26 6 0.000000271 -0.000000036 -0.000000882 27 6 0.000000026 0.000002521 -0.000000638 28 6 0.000000089 0.000001132 -0.000000556 29 6 -0.000000133 0.000003675 -0.000000091 30 6 -0.000000126 0.000003016 -0.000000254 31 6 -0.000000345 0.000004244 0.000000321 32 1 0.000000727 -0.000001935 -0.000002492 33 1 -0.000000320 -0.000001659 0.000001691 34 1 0.000000007 -0.000003282 0.000000706 35 1 0.000000506 0.000002238 -0.000002647 36 1 0.000000729 0.000001335 -0.000003300 37 1 0.000001039 0.000000743 -0.000004551 38 1 -0.000000515 0.000001447 0.000001921 39 1 -0.000000190 0.000002634 0.000000379 40 1 0.000000447 -0.000003179 -0.000001180 41 1 -0.000000171 0.000002704 0.000000093 42 1 -0.000000426 -0.000004338 0.000002926 43 1 0.000000560 -0.000003423 -0.000001669 44 1 -0.000001521 0.000000439 0.000006249 45 1 0.000000391 -0.000001476 -0.000001324 46 1 -0.000000045 0.000003006 -0.000000450 47 1 0.000000118 0.000000598 -0.000000591 48 1 -0.000000325 0.000005118 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001891 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 0.000000056 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.41D-11 DEPred=-2.19D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.73316058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00001 0.00001 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.543637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570490 2.601823 2 9 0 -3.556459 -0.945767 1.733654 3 9 0 -6.924671 -0.955661 -1.506399 4 8 0 -0.782368 0.315561 -1.214375 5 7 0 -2.183202 1.986168 0.810110 6 7 0 1.563180 -1.044153 0.236812 7 7 0 -1.974633 2.727576 -0.298768 8 7 0 -3.796998 3.457324 0.804353 9 7 0 8.658715 0.774839 -1.744838 10 6 0 -1.502787 -0.184655 -0.115625 11 6 0 -0.864153 -1.546694 0.272599 12 6 0 -1.375826 0.813213 1.055002 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474236 -0.935801 15 6 0 0.491476 -1.365336 0.888590 16 6 0 -3.929330 -0.768461 0.445783 17 6 0 -3.407582 -0.220027 -1.795905 18 6 0 2.655859 -0.935366 1.065364 19 6 0 -5.260856 -0.963163 0.138685 20 6 0 -4.734907 -0.405252 -2.157415 21 6 0 -3.278583 2.424583 1.443639 22 6 0 2.396179 -1.184047 2.385799 23 6 0 -5.638400 -0.773937 -1.178613 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967428 3.596912 -0.254017 26 6 0 5.120586 -0.540737 1.252546 27 6 0 4.028799 -0.250311 -0.875045 28 6 0 6.331271 -0.193756 0.685551 29 6 0 5.234925 0.097346 -1.453371 30 6 0 6.394928 0.127946 -0.674335 31 6 0 7.643819 0.485017 -1.264974 32 1 0 -1.519380 -1.987155 1.024908 33 1 0 -0.332480 1.112534 1.137395 34 1 0 -1.699297 0.378646 1.995726 35 1 0 -0.097706 -2.051111 -1.674388 36 1 0 -1.754205 -2.608765 -1.389380 37 1 0 -0.395082 -3.448607 -0.632409 38 1 0 -1.020624 1.253177 -1.304458 39 1 0 -2.679141 0.062839 -2.540882 40 1 0 -5.972219 -1.247839 0.898215 41 1 0 -5.068740 -0.268228 -3.174906 42 1 0 -3.646997 1.972226 2.349095 43 1 0 3.070683 -1.162155 3.224197 44 1 0 -3.088531 4.355636 -1.008760 45 1 0 5.089013 -0.794032 2.302686 46 1 0 3.126125 -0.275723 -1.466820 47 1 0 7.228941 -0.172621 1.286116 48 1 0 5.285632 0.346030 -2.503508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522095 4.239977 6.279264 0.000000 5 N 4.942330 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075120 4.852514 7 N 5.854568 4.486241 6.287088 2.842120 1.350110 8 N 7.009099 4.506515 5.881866 4.799367 2.183728 9 N 9.329629 12.816820 15.680988 9.467121 11.204564 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362339 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823167 14 C 3.953966 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196502 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248168 9.919724 4.310851 5.658359 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786235 3.394199 5.781239 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031227 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621303 11.064236 5.107909 6.655905 25 C 6.973528 4.993368 6.160694 4.057590 2.083715 26 C 4.694501 8.699805 12.364147 6.454751 7.741209 27 C 4.962213 8.051404 10.994300 4.856201 6.813996 28 C 6.065377 9.971521 13.457531 7.380582 8.789985 29 C 6.276755 9.409232 12.205220 6.025990 7.982456 30 C 6.749416 10.294725 13.389482 7.200029 8.901734 31 C 8.172471 11.682685 14.641541 8.428043 10.155283 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240564 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430380 3.339085 2.055231 35 H 4.384619 4.979910 6.916334 2.506294 5.178962 36 H 4.821523 3.970770 5.429563 3.086548 5.112260 37 H 3.909518 4.675121 7.043732 3.828529 5.900425 38 H 5.132723 4.527244 6.306942 0.971598 2.521957 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936103 2.573927 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588622 4.749471 5.411930 42 H 5.647357 2.983563 5.846409 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060575 6.583545 44 H 7.927233 5.987041 6.570653 4.656486 3.121263 45 H 4.424295 8.665507 12.604121 6.933545 7.927321 46 H 4.889414 7.439685 10.073846 3.961018 6.203992 47 H 6.763422 10.822333 14.447699 8.406655 9.668267 48 H 7.096962 9.889633 12.319907 6.203500 8.333882 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022599 2.251759 0.000000 9 N 7.588300 10.907447 12.993802 0.000000 10 C 3.203607 2.955887 4.401565 10.335912 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571694 2.419927 3.593915 10.417898 1.543447 13 C 4.634504 3.282763 4.147002 11.753361 1.526402 14 C 2.980103 5.376521 6.881285 10.009039 2.538993 15 C 1.294806 4.923763 6.454158 8.844155 2.525775 16 C 5.503393 4.073999 4.243035 12.870100 2.558148 17 C 5.433194 3.603210 4.520608 12.107349 2.540244 18 C 1.375602 6.059658 7.810455 6.845168 4.387782 19 C 6.825222 4.961066 4.703903 14.153543 3.846275 20 C 6.768044 4.570371 4.956939 13.451839 3.829383 21 C 6.077107 2.197288 1.320604 12.465438 3.520353 22 C 2.309027 6.450713 7.899287 7.753629 4.738970 23 C 7.344331 5.143724 5.022598 14.391901 4.310510 24 C 2.447715 6.828997 8.740643 5.378871 5.501716 25 C 6.504367 1.320374 1.351967 12.056278 4.057656 26 C 3.733668 7.964331 9.783080 4.820105 6.772573 27 C 2.818810 6.726151 8.821000 4.821161 5.583858 28 C 4.864076 8.859521 10.766909 3.501709 7.874924 29 C 4.200173 7.760731 9.897596 3.502326 6.875016 30 C 5.054680 8.772039 10.823429 2.586345 7.923621 31 C 6.447316 9.923570 12.000375 1.159432 9.242827 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009298 2.714332 4.196647 9.447904 2.149972 34 H 3.970125 3.295145 3.911263 11.019855 2.194021 35 H 2.724920 5.315170 7.083203 9.201405 2.808496 36 H 4.012176 5.451105 6.766306 10.954635 2.749904 37 H 3.220518 6.383692 7.831296 10.052176 3.485320 38 H 3.785403 2.023709 4.124755 9.701151 1.926958 39 H 5.190212 3.553058 4.895174 11.388047 2.706831 40 H 7.567111 5.763452 5.184492 15.004705 4.704684 41 H 7.498282 5.178851 5.597461 13.841102 4.699171 42 H 6.380143 3.221573 2.148080 13.024000 3.914667 43 H 3.348277 7.279870 8.623240 7.724595 5.746872 44 H 7.235162 2.096529 2.143890 12.302914 4.891474 45 H 4.094130 8.310499 9.963946 5.620194 7.047794 46 H 2.436317 6.033397 8.186788 5.638310 4.822949 47 H 5.827646 9.778997 11.618086 3.482617 8.843534 48 H 4.826863 7.952615 10.154617 3.483841 7.215694 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394556 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470804 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535135 6.990659 5.288238 3.573483 25 C 5.581915 3.463481 3.999212 6.491244 6.155767 26 C 6.147304 6.638943 8.275038 6.577956 4.716045 27 C 5.190248 5.836620 7.009421 5.292751 4.106865 28 C 7.333151 7.781377 9.375356 7.636067 5.959617 29 C 6.548328 7.106788 8.274735 6.556226 5.488582 30 C 7.509684 7.990295 9.379770 7.630758 6.286761 31 C 8.881304 9.319012 10.677042 8.928583 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426270 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230377 5.513560 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010414 45 H 6.334663 6.777470 8.535782 6.905209 4.843904 46 H 4.534673 5.273796 6.173961 4.508194 3.698186 47 H 8.271243 8.664138 10.352612 8.618357 6.853760 48 H 7.007784 7.566787 8.529132 6.864890 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183927 6.830077 4.136319 4.805875 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884236 7.712990 1.466531 9.227957 9.081443 25 C 4.524539 4.140069 7.341911 5.119405 4.771187 26 C 9.088657 9.062315 2.503128 10.449568 10.429618 27 C 8.083618 7.493241 2.473753 9.371953 8.858388 28 C 10.279480 10.050054 3.768673 11.630497 11.427489 29 C 9.398935 8.655113 3.749947 10.668681 10.007290 30 C 10.423459 9.872599 4.258852 11.734940 11.240865 31 C 11.765869 11.086588 5.685746 13.061321 12.442744 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623431 5.440114 5.704456 34 H 2.948088 4.201561 4.643230 4.234827 5.203653 35 H 4.563075 3.784563 4.041441 5.579335 4.944270 36 H 3.389057 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348682 4.695138 7.058898 4.013348 5.210047 43 H 7.541535 8.249663 2.209994 8.886761 9.511146 44 H 5.392496 4.653824 8.080514 5.858775 5.166819 45 H 9.207565 9.450930 2.733346 10.575032 10.795975 46 H 7.326683 6.542226 2.658615 8.566894 7.892371 47 H 11.205721 11.074147 4.641507 12.567282 12.451734 48 H 9.739401 8.740314 4.614600 10.950962 10.054621 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886294 2.532457 9.735854 0.000000 25 C 2.086434 7.654702 5.205121 8.112687 0.000000 26 C 8.909303 3.020017 11.032710 1.398887 9.209008 27 C 8.119679 3.764362 9.686128 1.398585 8.008370 28 C 9.988979 4.399599 12.127850 2.417356 10.085522 29 C 9.289162 4.943650 10.911637 2.417915 8.998000 30 C 10.165489 5.203435 12.077610 2.792527 9.993202 31 C 11.419167 6.606939 13.342030 4.219440 11.104255 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650621 3.879576 34 H 2.642878 4.400805 5.188584 5.927342 4.126345 35 H 6.314421 4.843178 5.707562 4.821359 6.492528 36 H 5.973635 5.788565 4.300928 6.341778 6.424280 37 H 6.864322 4.693501 5.911394 5.330632 7.509958 38 H 3.744678 5.588613 5.044689 5.591330 3.222820 39 H 4.670500 7.182324 3.363508 7.316375 4.219304 40 H 4.586921 8.499826 2.156208 9.956164 5.816186 41 H 5.637983 9.353351 2.136689 9.739550 5.280759 42 H 1.077129 6.817871 4.894060 8.228507 3.142866 43 H 7.506548 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502538 5.730899 8.723115 1.077017 45 H 9.006338 2.722201 11.278176 2.156295 9.524881 46 H 7.535430 4.024990 8.783403 2.139035 7.321173 47 H 10.824895 5.058446 13.115065 3.397051 10.979404 48 H 9.656404 5.881786 11.060929 3.397835 9.151034 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699341 4.992796 6.805596 6.224040 7.036319 34 H 6.921588 6.438012 8.156851 7.749763 8.526930 35 H 6.170797 4.572731 7.095831 5.753405 6.921176 36 H 7.649788 6.266577 8.689795 7.495003 8.626079 37 H 6.513936 5.464311 7.587813 6.704084 7.674485 38 H 6.889909 5.285976 7.752684 6.363176 7.526858 39 H 8.694259 6.918781 9.574092 7.988511 9.264284 40 H 11.120964 10.205874 12.350392 11.529941 12.542408 41 H 11.113008 9.383757 12.036151 10.452886 11.739910 42 H 9.186289 8.616994 10.345273 9.841872 10.648133 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822299 8.478739 10.597184 9.360055 10.388512 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353831 3.321063 0.000000 34 H 9.896327 2.563567 1.772995 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972038 2.479231 4.892865 4.822441 1.768374 38 H 8.698516 4.021748 2.540860 3.480893 3.450644 39 H 10.410075 4.273451 4.487583 4.651950 3.447231 40 H 13.895274 4.515574 6.118433 4.701898 6.463237 41 H 12.877281 5.761172 6.552450 6.205403 5.490119 42 H 11.948045 4.685821 3.632259 2.541240 6.706200 43 H 6.616601 5.156178 4.594612 5.160999 5.901276 44 H 11.411865 6.843174 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863914 6.895691 6.655781 46 H 4.585742 5.542420 4.546552 5.975124 3.686213 47 H 2.666959 8.938338 7.671299 8.973342 8.122380 48 H 2.667270 8.012594 6.738463 8.308634 5.950970 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987669 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208408 6.989259 4.556678 5.338013 4.228538 43 H 6.830616 5.666816 6.563637 8.233907 9.337644 44 H 7.101279 8.264533 3.740178 4.576363 6.584158 45 H 7.984626 6.762903 7.384458 9.194488 11.159271 46 H 5.409871 4.812726 4.422603 5.913488 9.450833 47 H 9.684523 8.516957 8.763520 10.624097 13.250554 48 H 7.715659 7.083134 6.483015 7.969893 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392200 7.464406 0.000000 44 H 5.476635 4.155445 9.289771 0.000000 45 H 11.552508 9.163635 2.249079 10.215526 0.000000 46 H 8.370986 8.092568 4.774356 7.764100 4.281443 47 H 13.082156 11.136261 4.693234 11.498773 2.449256 48 H 10.394282 10.294859 6.323545 9.404137 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898410 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250032549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851823559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1643 1483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2890 1141. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000595 -0.000003273 -0.000002181 2 9 0.000000433 -0.000003562 -0.000000849 3 9 0.000000108 -0.000000203 -0.000000702 4 8 -0.000000082 0.000001355 0.000000636 5 7 -0.000000333 -0.000001848 0.000002898 6 7 0.000000394 0.000000195 -0.000001311 7 7 -0.000001318 -0.000000230 0.000004059 8 7 -0.000001068 -0.000002112 0.000004720 9 7 -0.000000395 0.000005249 0.000000594 10 6 -0.000000032 -0.000000407 -0.000000034 11 6 0.000000522 -0.000000597 -0.000001952 12 6 -0.000000176 -0.000001892 0.000001383 13 6 0.000000064 -0.000000311 -0.000000330 14 6 0.000000689 0.000001009 -0.000003147 15 6 0.000000359 -0.000001130 -0.000001734 16 6 0.000000369 -0.000001889 -0.000000629 17 6 -0.000000118 0.000001331 0.000000076 18 6 0.000000481 -0.000000504 -0.000001299 19 6 0.000000109 -0.000001926 -0.000000859 20 6 -0.000000022 0.000001400 -0.000000050 21 6 -0.000000645 -0.000003097 0.000003729 22 6 0.000000600 -0.000002531 -0.000001793 23 6 0.000000244 -0.000000188 -0.000000574 24 6 0.000000101 0.000000606 -0.000000931 25 6 -0.000001168 -0.000000532 0.000005437 26 6 0.000000191 -0.000000070 -0.000001051 27 6 -0.000000055 0.000002492 -0.000000331 28 6 0.000000066 0.000001105 -0.000000597 29 6 -0.000000196 0.000003710 -0.000000103 30 6 -0.000000109 0.000002991 -0.000000017 31 6 -0.000000221 0.000004187 0.000000208 32 1 0.000000642 -0.000001868 -0.000002464 33 1 -0.000000310 -0.000001682 0.000001678 34 1 -0.000000038 -0.000003303 0.000000851 35 1 0.000000530 0.000002281 -0.000002686 36 1 0.000000709 0.000001321 -0.000003328 37 1 0.000001054 0.000000724 -0.000004569 38 1 -0.000000551 0.000001454 0.000001932 39 1 -0.000000277 0.000002573 0.000000447 40 1 0.000000426 -0.000003180 -0.000001123 41 1 -0.000000166 0.000002686 0.000000162 42 1 -0.000000599 -0.000004487 0.000003278 43 1 0.000000587 -0.000003420 -0.000001674 44 1 -0.000001523 0.000000302 0.000006400 45 1 0.000000384 -0.000001528 -0.000001294 46 1 -0.000000048 0.000003042 -0.000000473 47 1 0.000000110 0.000000578 -0.000000626 48 1 -0.000000319 0.000005178 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006400 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000060 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 9.19D-11 DEPred=-2.54D-11 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.50504817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48352 0.51648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 -0.00000 0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 -0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 -0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 -0.00000 1.94778 A17 1.85406 0.00000 -0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 0.00000 1.91388 A20 1.88445 -0.00000 -0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 0.00000 1.90201 A23 1.88110 -0.00000 -0.00000 0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 -0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 0.00000 1.90719 A27 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 -0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 -0.00000 0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 -0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 -0.00000 0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 -0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 0.00000 2.15987 A42 2.12918 0.00000 -0.00000 0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 -0.00000 0.00000 1.99991 A46 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 0.00000 2.20853 A48 2.04413 -0.00000 -0.00000 0.00000 -0.00000 2.04413 A49 2.11373 0.00000 -0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 -0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.142283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570510 2.601824 2 9 0 -3.556455 -0.945751 1.733660 3 9 0 -6.924676 -0.955655 -1.506384 4 8 0 -0.782366 0.315541 -1.214385 5 7 0 -2.183186 1.986169 0.810093 6 7 0 1.563175 -1.044158 0.236816 7 7 0 -1.974618 2.727568 -0.298792 8 7 0 -3.796970 3.457339 0.804334 9 7 0 8.658698 0.774884 -1.744829 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546704 0.272602 12 6 0 -1.375816 0.813211 1.054990 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773674 -2.474253 -0.935792 15 6 0 0.491473 -1.365346 0.888593 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407584 -0.220042 -1.795905 18 6 0 2.655855 -0.935375 1.065368 19 6 0 -5.260858 -0.963151 0.138695 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278560 2.424598 1.443625 22 6 0 2.396177 -1.184065 2.385802 23 6 0 -5.638404 -0.773935 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967404 3.596912 -0.254040 26 6 0 5.120587 -0.540775 1.252540 27 6 0 4.028782 -0.250263 -0.875030 28 6 0 6.331270 -0.193783 0.685547 29 6 0 5.234906 0.097406 -1.453354 30 6 0 6.394916 0.127969 -0.674328 31 6 0 7.643804 0.485052 -1.264966 32 1 0 -1.519386 -1.987157 1.024914 33 1 0 -0.332467 1.112526 1.137379 34 1 0 -1.699287 0.378653 1.995718 35 1 0 -0.097710 -2.051134 -1.674380 36 1 0 -1.754212 -2.608781 -1.389371 37 1 0 -0.395093 -3.448623 -0.632394 38 1 0 -1.020619 1.253157 -1.304475 39 1 0 -2.679143 0.062814 -2.540887 40 1 0 -5.972219 -1.247817 0.898229 41 1 0 -5.068745 -0.268247 -3.174902 42 1 0 -3.646972 1.972249 2.349086 43 1 0 3.070682 -1.162174 3.224199 44 1 0 -3.088505 4.355632 -1.008788 45 1 0 5.089022 -0.794111 2.302671 46 1 0 3.126102 -0.275647 -1.466797 47 1 0 7.228946 -0.172678 1.286104 48 1 0 5.285604 0.346128 -2.503483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522104 4.239976 6.279265 0.000000 5 N 4.942342 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852499 7 N 5.854581 4.486239 6.287089 2.842120 1.350110 8 N 7.009110 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816803 15.680981 9.467104 11.204521 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545001 2.882660 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953960 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248162 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786245 3.394201 5.781248 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064233 5.107902 6.655883 25 C 6.973541 4.993368 6.160700 4.057592 2.083716 26 C 4.694502 8.699802 12.364148 6.454754 7.741208 27 C 4.962212 8.051385 10.994291 4.856176 6.813943 28 C 6.065377 9.971515 13.457530 7.380581 8.789975 29 C 6.276754 9.409212 12.205211 6.025965 7.982400 30 C 6.749415 10.294711 13.389476 7.200015 8.901699 31 C 8.172471 11.682670 14.641534 8.428027 10.155243 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240579 3.871196 7.397572 2.523566 2.072565 34 H 3.183493 2.296039 6.430380 3.339085 2.055231 35 H 4.384614 4.979913 6.916340 2.506293 5.178961 36 H 4.821519 3.970777 5.429568 3.086545 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647365 2.983567 5.846420 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060582 6.583548 44 H 7.927246 5.987041 6.570660 4.656488 3.121263 45 H 4.424296 8.665510 12.604124 6.933557 7.927343 46 H 4.889411 7.439660 10.073833 3.960977 6.203916 47 H 6.763423 10.822330 14.447700 8.406659 9.668269 48 H 7.096961 9.889608 12.319894 6.203465 8.333807 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907401 12.993747 0.000000 10 C 3.203601 2.955887 4.401568 10.335897 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571680 2.419928 3.593915 10.417866 1.543447 13 C 4.634500 3.282764 4.147008 11.753348 1.526402 14 C 2.980108 5.376521 6.881289 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870087 2.558148 17 C 5.433192 3.603213 4.520618 12.107339 2.540244 18 C 1.375602 6.059650 7.810443 6.845167 4.387779 19 C 6.825219 4.961066 4.703911 14.153532 3.846275 20 C 6.768043 4.570373 4.956951 13.451831 3.829383 21 C 6.077092 2.197288 1.320604 12.465389 3.520355 22 C 2.309027 6.450718 7.899287 7.753629 4.738973 23 C 7.344329 5.143725 5.022608 14.391892 4.310510 24 C 2.447715 6.828977 8.740619 5.378871 5.501708 25 C 6.504354 1.320374 1.351967 12.056225 4.057658 26 C 3.733667 7.964334 9.783078 4.820105 6.772574 27 C 2.818810 6.726094 8.820939 4.821161 5.583836 28 C 4.864075 8.859514 10.766895 3.501709 7.874921 29 C 4.200172 7.760670 9.897529 3.502326 6.874994 30 C 5.054679 8.772003 10.823385 2.586346 7.923608 31 C 6.447315 9.923528 12.000325 1.159432 9.242812 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009279 2.714333 4.196646 9.447866 2.149971 34 H 3.970111 3.295145 3.911263 11.019825 2.194021 35 H 2.724925 5.315169 7.083207 9.201415 2.808496 36 H 4.012180 5.451106 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831300 10.052197 3.485320 38 H 3.785396 2.023709 4.124757 9.701125 1.926958 39 H 5.190210 3.553063 4.895185 11.388038 2.706831 40 H 7.567108 5.763451 5.184498 15.004694 4.704684 41 H 7.498281 5.178855 5.597474 13.841096 4.699171 42 H 6.380128 3.221573 2.148081 13.023953 3.914670 43 H 3.348277 7.279877 8.623241 7.724595 5.746875 44 H 7.235150 2.096529 2.143890 12.302858 4.891475 45 H 4.094128 8.310526 9.963970 5.620195 7.047803 46 H 2.436318 6.033313 8.186705 5.638310 4.822916 47 H 5.827644 9.779003 11.618086 3.482617 8.843535 48 H 4.826863 7.952530 10.154528 3.483841 7.215664 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870411 18 C 3.659602 4.394545 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710689 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535116 6.990653 5.288244 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638942 8.275039 6.577952 4.716044 27 C 5.190248 5.836577 7.009404 5.292770 4.106865 28 C 7.333150 7.781368 9.375354 7.636066 5.959616 29 C 6.548327 7.106744 8.274718 6.556244 5.488581 30 C 7.509683 7.990267 9.379759 7.630767 6.286760 31 C 8.881303 9.318982 10.677031 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230382 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777487 8.535789 6.905196 4.843903 46 H 4.534673 5.273735 6.173936 4.508224 3.698186 47 H 8.271242 8.664139 10.352613 8.618352 6.853759 48 H 7.007783 7.566731 8.529109 6.864915 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183936 6.830064 4.136326 4.805885 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524542 4.140077 7.341901 5.119409 4.771196 26 C 9.088656 9.062317 2.503127 10.449567 10.429620 27 C 8.083602 7.493229 2.473752 9.371940 8.858378 28 C 10.279476 10.050053 3.768673 11.630494 11.427489 29 C 9.398918 8.655100 3.749947 10.668667 10.007278 30 C 10.423448 9.872591 4.258851 11.734931 11.240859 31 C 11.765856 11.086579 5.685745 13.061311 12.442737 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623417 5.440114 5.704457 34 H 2.948088 4.201562 4.643218 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944274 36 H 3.389063 2.933425 5.317398 4.164090 3.785491 37 H 4.564714 4.566465 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695147 7.058884 4.013357 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653832 8.080504 5.858779 5.166828 45 H 9.207570 9.450937 2.733346 10.575036 10.795981 46 H 7.326660 6.542206 2.658614 8.566876 7.892356 47 H 11.205721 11.074150 4.641507 12.567282 12.451737 48 H 9.739379 8.740294 4.614599 10.950944 10.054605 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886270 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205128 8.112665 0.000000 26 C 8.909299 3.020019 11.032710 1.398887 9.209009 27 C 8.119624 3.764360 9.686118 1.398585 8.008309 28 C 9.988965 4.399600 12.127849 2.417355 10.085511 29 C 9.289102 4.943649 10.911626 2.417915 8.997932 30 C 10.165449 5.203435 12.077603 2.792527 9.993160 31 C 11.419122 6.606939 13.342022 4.219440 11.104206 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088963 4.650598 3.879576 34 H 2.642877 4.400804 5.188585 5.927324 4.126346 35 H 6.314423 4.843177 5.707566 4.821363 6.492530 36 H 5.973642 5.788564 4.300933 6.341783 6.424285 37 H 6.864325 4.693497 5.911397 5.330642 7.509961 38 H 3.744679 5.588621 5.044688 5.591320 3.222821 39 H 4.670509 7.182328 3.363508 7.316373 4.219314 40 H 4.586926 8.499823 2.156208 9.956157 5.816188 41 H 5.637993 9.353353 2.136689 9.739549 5.280769 42 H 1.077129 6.817867 4.894070 8.228483 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730905 8.723094 1.077017 45 H 9.006358 2.722204 11.278180 2.156294 9.524908 46 H 7.535354 4.024988 8.783388 2.139035 7.321087 47 H 10.824894 5.058448 13.115066 3.397051 10.979408 48 H 9.656325 5.881784 11.060913 3.397835 9.150942 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699339 4.992743 6.805585 6.223987 7.036286 34 H 6.921585 6.437973 8.156842 7.749724 8.526904 35 H 6.170792 4.572750 7.095830 5.753423 6.921184 36 H 7.649785 6.266592 8.689794 7.495019 8.626087 37 H 6.513930 5.464344 7.587813 6.704117 7.674502 38 H 6.889914 5.285938 7.752682 6.363137 7.526837 39 H 8.694262 6.918769 9.574093 7.988498 9.264277 40 H 11.120962 10.205861 12.350388 11.529927 12.542398 41 H 11.113011 9.383749 12.036152 10.452878 11.739905 42 H 9.186283 8.616942 10.345258 9.841816 10.648094 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822301 8.478676 10.597175 9.359984 10.388469 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353795 3.321063 0.000000 34 H 9.896298 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972057 2.479232 4.892862 4.822441 1.768374 38 H 8.698492 4.021748 2.540861 3.480893 3.450642 39 H 10.410067 4.273448 4.487585 4.651952 3.447232 40 H 13.895263 4.515573 6.118433 4.701898 6.463242 41 H 12.877275 5.761168 6.552452 6.205404 5.490122 42 H 11.948002 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594617 5.160999 5.901274 44 H 11.411814 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835721 5.863934 6.895704 6.655768 46 H 4.585742 5.542423 4.546477 5.975072 3.686247 47 H 2.666959 8.938337 7.671299 8.973341 8.122374 48 H 2.667270 8.012596 6.738395 8.308584 5.950996 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052688 4.603197 2.386700 0.000000 40 H 4.987677 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208417 6.989263 4.556680 5.338021 4.228545 43 H 6.830614 5.666811 6.563646 8.233911 9.337641 44 H 7.101283 8.264535 3.740179 4.576373 6.584160 45 H 7.984614 6.762881 7.384478 9.194497 11.159273 46 H 5.409896 4.812777 4.422542 5.913467 9.450816 47 H 9.684518 8.516949 8.763527 10.624102 13.250552 48 H 7.715682 7.083180 6.482960 7.969873 11.868062 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392202 7.464402 0.000000 44 H 5.476646 4.155445 9.289777 0.000000 45 H 11.552514 9.163651 2.249085 10.215556 0.000000 46 H 8.370973 8.092498 4.774352 7.764010 4.281442 47 H 13.082160 11.136257 4.693237 11.498779 2.449257 48 H 10.394268 10.294786 6.323543 9.404039 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254969660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856760724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2279 2022. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000674 -0.000003324 -0.000002053 2 9 0.000000397 -0.000003534 -0.000000924 3 9 0.000000186 -0.000000193 -0.000000686 4 8 -0.000000215 0.000001394 0.000000619 5 7 -0.000000755 -0.000001793 0.000003113 6 7 0.000000299 0.000000169 -0.000001423 7 7 -0.000000846 -0.000000249 0.000003965 8 7 -0.000001118 -0.000002458 0.000005279 9 7 -0.000000441 0.000005189 0.000000604 10 6 0.000000028 -0.000000333 -0.000000001 11 6 0.000000472 -0.000000672 -0.000001942 12 6 -0.000000209 -0.000001918 0.000001349 13 6 0.000000056 -0.000000314 -0.000000148 14 6 0.000000713 0.000001034 -0.000003199 15 6 0.000000516 -0.000001043 -0.000001777 16 6 0.000000211 -0.000001899 -0.000000656 17 6 -0.000000074 0.000001354 0.000000070 18 6 0.000000303 -0.000000602 -0.000001356 19 6 0.000000330 -0.000001903 -0.000000815 20 6 -0.000000073 0.000001410 -0.000000100 21 6 -0.000000714 -0.000003029 0.000003657 22 6 0.000000501 -0.000002502 -0.000001597 23 6 0.000000117 -0.000000239 -0.000000485 24 6 0.000000228 0.000000633 -0.000000939 25 6 -0.000001218 -0.000000589 0.000005220 26 6 0.000000229 -0.000000049 -0.000000935 27 6 -0.000000013 0.000002504 -0.000000514 28 6 0.000000070 0.000001120 -0.000000546 29 6 -0.000000180 0.000003679 -0.000000104 30 6 -0.000000151 0.000003001 -0.000000160 31 6 -0.000000202 0.000004245 0.000000232 32 1 0.000000688 -0.000001903 -0.000002475 33 1 -0.000000313 -0.000001669 0.000001683 34 1 -0.000000011 -0.000003283 0.000000761 35 1 0.000000513 0.000002255 -0.000002660 36 1 0.000000722 0.000001328 -0.000003312 37 1 0.000001045 0.000000737 -0.000004560 38 1 -0.000000535 0.000001459 0.000001924 39 1 -0.000000223 0.000002612 0.000000402 40 1 0.000000444 -0.000003179 -0.000001163 41 1 -0.000000169 0.000002699 0.000000118 42 1 -0.000000485 -0.000004382 0.000003033 43 1 0.000000576 -0.000003421 -0.000001671 44 1 -0.000001525 0.000000398 0.000006296 45 1 0.000000386 -0.000001489 -0.000001312 46 1 -0.000000044 0.000003013 -0.000000456 47 1 0.000000127 0.000000599 -0.000000600 48 1 -0.000000317 0.000005135 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 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= -5.41D-11 DEPred=-2.14D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.04159022D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.087766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570493 2.601822 2 9 0 -3.556458 -0.945767 1.733654 3 9 0 -6.924672 -0.955660 -1.506396 4 8 0 -0.782368 0.315559 -1.214377 5 7 0 -2.183199 1.986168 0.810109 6 7 0 1.563179 -1.044154 0.236811 7 7 0 -1.974632 2.727574 -0.298771 8 7 0 -3.796992 3.457328 0.804353 9 7 0 8.658714 0.774845 -1.744836 10 6 0 -1.502787 -0.184657 -0.115626 11 6 0 -0.864154 -1.546696 0.272598 12 6 0 -1.375824 0.813212 1.055000 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773668 -2.474239 -0.935802 15 6 0 0.491475 -1.365338 0.888589 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407583 -0.220028 -1.795905 18 6 0 2.655858 -0.935367 1.065364 19 6 0 -5.260857 -0.963162 0.138686 20 6 0 -4.734909 -0.405253 -2.157415 21 6 0 -3.278578 2.424586 1.443639 22 6 0 2.396178 -1.184050 2.385799 23 6 0 -5.638401 -0.773936 -1.178611 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967423 3.596913 -0.254017 26 6 0 5.120584 -0.540736 1.252547 27 6 0 4.028798 -0.250310 -0.875044 28 6 0 6.331270 -0.193754 0.685552 29 6 0 5.234924 0.097349 -1.453370 30 6 0 6.394926 0.127949 -0.674333 31 6 0 7.643817 0.485021 -1.264972 32 1 0 -1.519381 -1.987156 1.024908 33 1 0 -0.332478 1.112531 1.137393 34 1 0 -1.699295 0.378646 1.995724 35 1 0 -0.097707 -2.051114 -1.674388 36 1 0 -1.754207 -2.608767 -1.389380 37 1 0 -0.395084 -3.448609 -0.632409 38 1 0 -1.020623 1.253174 -1.304461 39 1 0 -2.679142 0.062837 -2.540883 40 1 0 -5.972219 -1.247837 0.898217 41 1 0 -5.068742 -0.268229 -3.174905 42 1 0 -3.646991 1.972229 2.349097 43 1 0 3.070682 -1.162158 3.224197 44 1 0 -3.088526 4.355637 -1.008760 45 1 0 5.089012 -0.794032 2.302687 46 1 0 3.126124 -0.275722 -1.466819 47 1 0 7.228939 -0.172618 1.286118 48 1 0 5.285631 0.346033 -2.503507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942330 3.366751 6.041697 2.975199 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852512 7 N 5.854568 4.486241 6.287088 2.842120 1.350110 8 N 7.009099 4.506517 5.881871 4.799369 2.183728 9 N 9.329630 12.816818 15.680989 9.467120 11.204558 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953966 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288664 16 C 5.208518 1.352435 3.580241 3.719489 3.281720 17 C 6.196502 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919724 4.310850 5.658356 19 C 6.518451 2.334352 2.339793 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786234 3.394201 5.781243 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031227 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064236 5.107908 6.655901 25 C 6.973528 4.993369 6.160697 4.057591 2.083716 26 C 4.694501 8.699803 12.364147 6.454750 7.741205 27 C 4.962213 8.051402 10.994300 4.856199 6.813992 28 C 6.065376 9.971519 13.457531 7.380581 8.789981 29 C 6.276755 9.409230 12.205221 6.025988 7.982451 30 C 6.749416 10.294723 13.389482 7.200028 8.901729 31 C 8.172472 11.682683 14.641541 8.428041 10.155277 32 H 2.789562 2.395098 6.057116 3.295463 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178962 36 H 4.821523 3.970771 5.429564 3.086547 5.112261 37 H 3.909517 4.675122 7.043733 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936102 2.573927 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749471 5.411931 42 H 5.647357 2.983566 5.846414 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060575 6.583543 44 H 7.927234 5.987043 6.570657 4.656488 3.121263 45 H 4.424295 8.665505 12.604120 6.933544 7.927317 46 H 4.889414 7.439683 10.073846 3.961016 6.203988 47 H 6.763422 10.822331 14.447699 8.406654 9.668262 48 H 7.096962 9.889631 12.319908 6.203498 8.333877 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588300 10.907442 12.993794 0.000000 10 C 3.203606 2.955887 4.401567 10.335911 0.000000 11 C 2.479067 4.452978 5.824479 10.007228 1.553616 12 C 3.571692 2.419927 3.593915 10.417894 1.543447 13 C 4.634504 3.282763 4.147005 11.753360 1.526402 14 C 2.980104 5.376521 6.881286 10.009042 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525775 16 C 5.503393 4.073999 4.243038 12.870099 2.558148 17 C 5.433194 3.603210 4.520612 12.107349 2.540244 18 C 1.375602 6.059656 7.810452 6.845168 4.387782 19 C 6.825222 4.961066 4.703907 14.153542 3.846275 20 C 6.768044 4.570371 4.956943 13.451839 3.829383 21 C 6.077105 2.197288 1.320604 12.465431 3.520354 22 C 2.309027 6.450713 7.899285 7.753629 4.738970 23 C 7.344331 5.143725 5.022602 14.391902 4.310510 24 C 2.447715 6.828994 8.740639 5.378871 5.501714 25 C 6.504366 1.320374 1.351967 12.056271 4.057657 26 C 3.733668 7.964328 9.783075 4.820105 6.772572 27 C 2.818810 6.726147 8.820994 4.821161 5.583857 28 C 4.864076 8.859517 10.766903 3.501709 7.874923 29 C 4.200173 7.760727 9.897589 3.502326 6.875015 30 C 5.054680 8.772035 10.823422 2.586346 7.923620 31 C 6.447317 9.923565 12.000368 1.159432 9.242826 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009295 2.714332 4.196647 9.447899 2.149972 34 H 3.970122 3.295145 3.911263 11.019851 2.194021 35 H 2.724921 5.315170 7.083205 9.201408 2.808496 36 H 4.012176 5.451106 6.766309 10.954638 2.749904 37 H 3.220519 6.383692 7.831298 10.052179 3.485320 38 H 3.785402 2.023709 4.124756 9.701149 1.926958 39 H 5.190212 3.553059 4.895178 11.388048 2.706831 40 H 7.567111 5.763452 5.184496 15.004704 4.704684 41 H 7.498282 5.178852 5.597466 13.841103 4.699171 42 H 6.380140 3.221573 2.148080 13.023992 3.914668 43 H 3.348277 7.279870 8.623238 7.724595 5.746872 44 H 7.235161 2.096529 2.143890 12.302907 4.891475 45 H 4.094130 8.310496 9.963941 5.620194 7.047793 46 H 2.436317 6.033393 8.186783 5.638310 4.822948 47 H 5.827646 9.778993 11.618079 3.482617 8.843533 48 H 4.826863 7.952610 10.154611 3.483841 7.215692 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859306 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374468 22 C 3.902165 4.470803 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535131 6.990658 5.288239 3.573483 25 C 5.581915 3.463482 3.999214 6.491246 6.155767 26 C 6.147304 6.638940 8.275037 6.577957 4.716045 27 C 5.190249 5.836617 7.009420 5.292753 4.106865 28 C 7.333151 7.781373 9.375356 7.636069 5.959617 29 C 6.548328 7.106784 8.274734 6.556228 5.488582 30 C 7.509685 7.990291 9.379769 7.630760 6.286761 31 C 8.881305 9.319008 10.677042 8.928586 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756030 6.230378 5.513560 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781296 7.211872 7.010414 45 H 6.334662 6.777467 8.535782 6.905210 4.843904 46 H 4.534674 5.273793 6.173960 4.508196 3.698186 47 H 8.271244 8.664135 10.352611 8.618359 6.853760 48 H 7.007784 7.566783 8.529132 6.864892 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183930 6.830074 4.136323 4.805879 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712990 1.466531 9.227957 9.081443 25 C 4.524541 4.140073 7.341909 5.119408 4.771190 26 C 9.088656 9.062315 2.503128 10.449567 10.429618 27 C 8.083617 7.493242 2.473753 9.371952 8.858388 28 C 10.279479 10.050054 3.768673 11.630496 11.427489 29 C 9.398934 8.655114 3.749947 10.668680 10.007290 30 C 10.423458 9.872599 4.258852 11.734939 11.240866 31 C 11.765868 11.086588 5.685746 13.061321 12.442745 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704457 34 H 2.948088 4.201561 4.643227 4.234827 5.203654 35 H 4.563076 3.784563 4.041442 5.579336 4.944271 36 H 3.389058 2.933426 5.317396 4.164084 3.785490 37 H 4.564711 4.566466 4.301984 5.517951 5.515591 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695141 7.058894 4.013353 5.210051 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392497 4.653827 8.080511 5.858778 5.166822 45 H 9.207564 9.450929 2.733346 10.575031 10.795975 46 H 7.326682 6.542227 2.658615 8.566893 7.892372 47 H 11.205720 11.074147 4.641507 12.567281 12.451735 48 H 9.739400 8.740314 4.614599 10.950962 10.054622 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761880 8.799300 0.000000 24 C 7.886289 2.532456 9.735854 0.000000 25 C 2.086434 7.654701 5.205124 8.112683 0.000000 26 C 8.909298 3.020017 11.032710 1.398887 9.209003 27 C 8.119674 3.764362 9.686128 1.398585 8.008365 28 C 9.988973 4.399599 12.127850 2.417356 10.085516 29 C 9.289156 4.943650 10.911637 2.417915 8.997994 30 C 10.165483 5.203435 12.077610 2.792527 9.993196 31 C 11.419160 6.606939 13.342030 4.219440 11.104248 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778672 6.088962 4.650616 3.879576 34 H 2.642878 4.400804 5.188585 5.927338 4.126346 35 H 6.314422 4.843179 5.707562 4.821360 6.492529 36 H 5.973638 5.788565 4.300930 6.341780 6.424282 37 H 6.864323 4.693501 5.911395 5.330634 7.509960 38 H 3.744679 5.588614 5.044689 5.591328 3.222821 39 H 4.670503 7.182325 3.363508 7.316376 4.219308 40 H 4.586924 8.499825 2.156208 9.956163 5.816188 41 H 5.637986 9.353351 2.136689 9.739550 5.280762 42 H 1.077129 6.817868 4.894064 8.228502 3.142867 43 H 7.506545 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502537 5.730902 8.723112 1.077017 45 H 9.006333 2.722201 11.278175 2.156295 9.524877 46 H 7.535426 4.024990 8.783404 2.139035 7.321169 47 H 10.824888 5.058446 13.115065 3.397051 10.979399 48 H 9.656398 5.881786 11.060929 3.397835 9.151029 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699337 4.992792 6.805591 6.224035 7.036314 34 H 6.921584 6.438008 8.156848 7.749759 8.526926 35 H 6.170798 4.572733 7.095833 5.753407 6.921178 36 H 7.649789 6.266578 8.689796 7.495005 8.626081 37 H 6.513937 5.464313 7.587815 6.704087 7.674488 38 H 6.889908 5.285974 7.752682 6.363173 7.526856 39 H 8.694259 6.918782 9.574093 7.988512 9.264285 40 H 11.120963 10.205873 12.350390 11.529941 12.542407 41 H 11.113008 9.383758 12.036151 10.452887 11.739911 42 H 9.186283 8.616989 10.345267 9.841867 10.648126 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822295 8.478734 10.597179 9.360049 10.388506 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353826 3.321063 0.000000 34 H 9.896323 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515150 1.770931 37 H 8.972041 2.479231 4.892864 4.822441 1.768374 38 H 8.698514 4.021748 2.540861 3.480893 3.450643 39 H 10.410076 4.273450 4.487584 4.651950 3.447232 40 H 13.895273 4.515573 6.118433 4.701898 6.463237 41 H 12.877282 5.761171 6.552451 6.205403 5.490120 42 H 11.948039 4.685822 3.632259 2.541240 6.706201 43 H 6.616600 5.156178 4.594612 5.160998 5.901276 44 H 11.411858 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863910 6.895688 6.655782 46 H 4.585742 5.542421 4.546547 5.975121 3.686215 47 H 2.666959 8.938338 7.671294 8.973338 8.122382 48 H 2.667270 8.012594 6.738458 8.308630 5.950973 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052692 4.603200 2.386698 0.000000 40 H 4.987670 6.187944 5.968680 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208411 6.989261 4.556679 5.338016 4.228542 43 H 6.830616 5.666816 6.563638 8.233907 9.337643 44 H 7.101282 8.264534 3.740179 4.576366 6.584160 45 H 7.984627 6.762904 7.384457 9.194488 11.159270 46 H 5.409872 4.812728 4.422600 5.913489 9.450833 47 H 9.684525 8.516959 8.763519 10.624098 13.250552 48 H 7.715661 7.083137 6.483013 7.969894 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392200 7.464403 0.000000 44 H 5.476639 4.155445 9.289770 0.000000 45 H 11.552508 9.163629 2.249078 10.215523 0.000000 46 H 8.370987 8.092563 4.774356 7.764096 4.281443 47 H 13.082157 11.136254 4.693234 11.498768 2.449256 48 H 10.394283 10.294853 6.323545 9.404132 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249934482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851725531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000624 -0.000003311 -0.000002132 2 9 0.000000423 -0.000003550 -0.000000871 3 9 0.000000131 -0.000000200 -0.000000694 4 8 -0.000000170 0.000001387 0.000000616 5 7 -0.000000433 -0.000001852 0.000002900 6 7 0.000000383 0.000000195 -0.000001349 7 7 -0.000001139 -0.000000195 0.000004073 8 7 -0.000001061 -0.000002146 0.000004889 9 7 -0.000000395 0.000005227 0.000000590 10 6 -0.000000012 -0.000000370 -0.000000011 11 6 0.000000520 -0.000000636 -0.000001939 12 6 -0.000000211 -0.000001889 0.000001366 13 6 0.000000080 -0.000000299 -0.000000293 14 6 0.000000694 0.000001020 -0.000003171 15 6 0.000000397 -0.000001091 -0.000001736 16 6 0.000000341 -0.000001885 -0.000000625 17 6 -0.000000104 0.000001335 0.000000085 18 6 0.000000435 -0.000000563 -0.000001316 19 6 0.000000172 -0.000001921 -0.000000837 20 6 -0.000000024 0.000001405 -0.000000062 21 6 -0.000000702 -0.000003083 0.000003709 22 6 0.000000566 -0.000002493 -0.000001742 23 6 0.000000205 -0.000000200 -0.000000568 24 6 0.000000123 0.000000607 -0.000000922 25 6 -0.000001218 -0.000000654 0.000005369 26 6 0.000000207 -0.000000059 -0.000001026 27 6 -0.000000036 0.000002492 -0.000000379 28 6 0.000000072 0.000001110 -0.000000588 29 6 -0.000000178 0.000003708 -0.000000107 30 6 -0.000000118 0.000002992 -0.000000055 31 6 -0.000000257 0.000004205 0.000000235 32 1 0.000000661 -0.000001890 -0.000002466 33 1 -0.000000311 -0.000001681 0.000001678 34 1 -0.000000034 -0.000003291 0.000000824 35 1 0.000000523 0.000002270 -0.000002676 36 1 0.000000712 0.000001323 -0.000003323 37 1 0.000001052 0.000000726 -0.000004564 38 1 -0.000000543 0.000001451 0.000001923 39 1 -0.000000254 0.000002589 0.000000432 40 1 0.000000430 -0.000003180 -0.000001131 41 1 -0.000000166 0.000002689 0.000000148 42 1 -0.000000568 -0.000004461 0.000003217 43 1 0.000000575 -0.000003421 -0.000001674 44 1 -0.000001521 0.000000325 0.000006374 45 1 0.000000391 -0.000001520 -0.000001302 46 1 -0.000000050 0.000003038 -0.000000473 47 1 0.000000109 0.000000579 -0.000000623 48 1 -0.000000318 0.000005168 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000038 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= 3.18D-12 DEPred=-6.09D-12 R=-5.23D-01 Trust test=-5.23D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.12688339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 0.00000 0.00000 1.06231 D12 3.13015 -0.00000 0.00000 0.00000 0.00000 3.13015 D13 1.96865 0.00000 0.00000 0.00001 0.00001 1.96866 D14 -2.23947 0.00000 0.00000 0.00000 0.00000 -2.23947 D15 -0.17163 -0.00000 0.00000 0.00000 0.00000 -0.17163 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00000 -0.00000 -3.01556 D19 0.13193 -0.00000 0.00000 -0.00000 -0.00000 0.13193 D20 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D21 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D22 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13845 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13216 -0.00000 0.00000 0.00000 0.00000 3.13216 D26 0.01731 0.00000 0.00000 -0.00000 -0.00000 0.01731 D27 -3.13049 -0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.92047 0.00000 0.00000 0.00000 0.00000 -0.92047 D31 1.23290 0.00000 0.00000 0.00000 0.00000 1.23290 D32 -3.00053 0.00000 0.00000 0.00000 0.00000 -3.00053 D33 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D34 -0.82831 0.00000 0.00000 0.00000 0.00000 -0.82831 D35 1.22144 0.00000 0.00000 0.00000 0.00000 1.22144 D36 1.17438 0.00000 0.00000 0.00000 0.00000 1.17438 D37 -2.95544 -0.00000 0.00000 0.00000 0.00000 -2.95543 D38 -0.90569 0.00000 0.00000 0.00000 0.00000 -0.90568 D39 1.28834 -0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 -0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 -0.00000 0.00000 0.00000 0.00000 -3.03834 D49 0.10362 -0.00000 0.00000 0.00000 0.00000 0.10363 D50 1.18571 0.00000 0.00000 0.00000 0.00000 1.18571 D51 -1.95551 0.00000 0.00000 0.00000 0.00000 -1.95551 D52 -0.93555 -0.00000 0.00000 0.00000 0.00000 -0.93555 D53 2.20641 -0.00000 0.00000 0.00000 0.00000 2.20641 D54 1.12704 0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97208 0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 -0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D59 1.04899 -0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 -0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84714 0.00000 0.00000 0.00002 0.00002 1.84716 D64 -1.28748 0.00000 0.00000 0.00002 0.00002 -1.28746 D65 -2.27403 0.00000 0.00000 0.00002 0.00002 -2.27402 D66 0.87453 0.00000 0.00000 0.00002 0.00002 0.87455 D67 -0.18419 0.00000 0.00000 0.00002 0.00002 -0.18418 D68 2.96437 0.00000 0.00000 0.00002 0.00002 2.96439 D69 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D72 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D73 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D74 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D75 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D76 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 D77 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D78 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D80 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13840 D87 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05889 0.00000 0.00000 0.00004 0.00004 -3.05885 D90 0.08251 0.00000 0.00000 0.00004 0.00004 0.08255 D91 0.08573 0.00000 0.00000 0.00005 0.00005 0.08578 D92 -3.05606 0.00000 0.00000 0.00005 0.00005 -3.05601 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00001 0.00001 0.00888 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.269748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570519 2.601825 2 9 0 -3.556454 -0.945745 1.733662 3 9 0 -6.924678 -0.955653 -1.506378 4 8 0 -0.782365 0.315532 -1.214390 5 7 0 -2.183179 1.986170 0.810086 6 7 0 1.563173 -1.044160 0.236818 7 7 0 -1.974611 2.727564 -0.298802 8 7 0 -3.796957 3.457346 0.804326 9 7 0 8.658691 0.774903 -1.744825 10 6 0 -1.502784 -0.184668 -0.115632 11 6 0 -0.864159 -1.546708 0.272604 12 6 0 -1.375811 0.813210 1.054985 13 6 0 -2.968340 -0.395542 -0.486549 14 6 0 -0.773677 -2.474261 -0.935788 15 6 0 0.491471 -1.365351 0.888594 16 6 0 -3.929329 -0.768451 0.445791 17 6 0 -3.407585 -0.220048 -1.795905 18 6 0 2.655853 -0.935378 1.065369 19 6 0 -5.260858 -0.963147 0.138700 20 6 0 -4.734913 -0.405268 -2.157409 21 6 0 -3.278550 2.424604 1.443619 22 6 0 2.396176 -1.184073 2.385802 23 6 0 -5.638405 -0.773934 -1.178599 24 6 0 3.952381 -0.572936 0.483679 25 6 0 -2.967394 3.596913 -0.254050 26 6 0 5.120587 -0.540790 1.252538 27 6 0 4.028775 -0.250243 -0.875023 28 6 0 6.331269 -0.193794 0.685545 29 6 0 5.234897 0.097431 -1.453347 30 6 0 6.394911 0.127978 -0.674325 31 6 0 7.643798 0.485066 -1.264962 32 1 0 -1.519389 -1.987158 1.024917 33 1 0 -0.332462 1.112523 1.137371 34 1 0 -1.699282 0.378656 1.995715 35 1 0 -0.097713 -2.051145 -1.674378 36 1 0 -1.754215 -2.608788 -1.389366 37 1 0 -0.395097 -3.448631 -0.632388 38 1 0 -1.020616 1.253148 -1.304482 39 1 0 -2.679145 0.062804 -2.540889 40 1 0 -5.972220 -1.247809 0.898236 41 1 0 -5.068748 -0.268254 -3.174900 42 1 0 -3.646961 1.972260 2.349083 43 1 0 3.070681 -1.162183 3.224199 44 1 0 -3.088494 4.355631 -1.008800 45 1 0 5.089026 -0.794143 2.302665 46 1 0 3.126092 -0.275615 -1.466787 47 1 0 7.228947 -0.172701 1.286099 48 1 0 5.285593 0.346169 -2.503472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522107 4.239976 6.279265 0.000000 5 N 4.942347 3.366750 6.041700 2.975199 0.000000 6 N 2.557714 5.334867 8.665459 3.075112 4.852493 7 N 5.854587 4.486239 6.287089 2.842120 1.350110 8 N 7.009114 4.506519 5.881883 4.799371 2.183729 9 N 9.329629 12.816796 15.680978 9.467097 11.204502 10 C 3.788363 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545006 2.882660 6.362341 2.397900 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823171 14 C 3.953958 4.148032 6.361333 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196507 3.606473 3.604841 2.741676 3.627362 18 C 2.533882 6.248158 9.919721 4.310849 5.658343 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350030 4.101380 2.349859 4.126920 4.586540 21 C 5.786249 3.394203 5.781252 4.212378 1.339189 22 C 1.710787 5.992986 10.103443 5.031235 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621289 11.064231 5.107899 6.655874 25 C 6.973546 4.993369 6.160704 4.057593 2.083716 26 C 4.694502 8.699799 12.364148 6.454756 7.741207 27 C 4.962211 8.051377 10.994287 4.856166 6.813920 28 C 6.065377 9.971512 13.457529 7.380580 8.789970 29 C 6.276753 9.409203 12.205207 6.025954 7.982375 30 C 6.749415 10.294704 13.389474 7.200010 8.901683 31 C 8.172471 11.682663 14.641532 8.428020 10.155225 32 H 2.789560 2.395098 6.057112 3.295463 4.034118 33 H 3.240585 3.871195 7.397572 2.523566 2.072565 34 H 3.183497 2.296039 6.430380 3.339085 2.055231 35 H 4.384612 4.979913 6.916341 2.506292 5.178961 36 H 4.821517 3.970779 5.429570 3.086545 5.112264 37 H 3.909503 4.675126 7.043736 3.828528 5.900426 38 H 5.132740 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895426 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297626 5.180735 2.588621 4.749472 5.411936 42 H 5.647369 2.983569 5.846424 4.863023 2.123997 43 H 2.443171 6.796136 11.060209 6.060584 6.583549 44 H 7.927252 5.987042 6.570664 4.656489 3.121264 45 H 4.424297 8.665510 12.604125 6.933562 7.927351 46 H 4.889410 7.439649 10.073828 3.960960 6.203884 47 H 6.763423 10.822328 14.447701 8.406661 9.668269 48 H 7.096960 9.889598 12.319888 6.203450 8.333776 6 7 8 9 10 6 N 0.000000 7 N 5.198914 0.000000 8 N 7.022579 2.251759 0.000000 9 N 7.588298 10.907381 12.993723 0.000000 10 C 3.203598 2.955887 4.401570 10.335890 0.000000 11 C 2.479067 4.452978 5.824481 10.007226 1.553615 12 C 3.571674 2.419928 3.593915 10.417852 1.543447 13 C 4.634498 3.282764 4.147012 11.753342 1.526402 14 C 2.980111 5.376521 6.881292 10.009055 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503387 4.073999 4.243044 12.870081 2.558147 17 C 5.433191 3.603214 4.520623 12.107335 2.540244 18 C 1.375602 6.059646 7.810437 6.845167 4.387778 19 C 6.825217 4.961066 4.703915 14.153527 3.846275 20 C 6.768042 4.570375 4.956957 13.451827 3.829383 21 C 6.077086 2.197288 1.320604 12.465368 3.520357 22 C 2.309027 6.450719 7.899286 7.753629 4.738974 23 C 7.344328 5.143726 5.022614 14.391889 4.310510 24 C 2.447715 6.828968 8.740608 5.378871 5.501704 25 C 6.504348 1.320374 1.351967 12.056201 4.057659 26 C 3.733666 7.964335 9.783076 4.820105 6.772574 27 C 2.818810 6.726069 8.820913 4.821162 5.583827 28 C 4.864074 8.859509 10.766888 3.501709 7.874919 29 C 4.200172 7.760643 9.897500 3.502326 6.874985 30 C 5.054679 8.771987 10.823366 2.586346 7.923602 31 C 6.447315 9.923510 12.000303 1.159432 9.242806 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009270 2.714334 4.196646 9.447850 2.149971 34 H 3.970106 3.295146 3.911263 11.019812 2.194021 35 H 2.724927 5.315168 7.083209 9.201420 2.808495 36 H 4.012182 5.451106 6.766318 10.954649 2.749904 37 H 3.220531 6.383692 7.831303 10.052206 3.485320 38 H 3.785392 2.023710 4.124758 9.701114 1.926958 39 H 5.190210 3.553064 4.895189 11.388034 2.706831 40 H 7.567106 5.763451 5.184502 15.004689 4.704684 41 H 7.498281 5.178856 5.597481 13.841094 4.699171 42 H 6.380122 3.221573 2.148081 13.023932 3.914672 43 H 3.348277 7.279879 8.623241 7.724594 5.746877 44 H 7.235144 2.096529 2.143890 12.302833 4.891477 45 H 4.094127 8.310537 9.963978 5.620195 7.047807 46 H 2.436318 6.033278 8.186670 5.638310 4.822902 47 H 5.827644 9.779004 11.618085 3.482617 8.843536 48 H 4.826863 7.952494 10.154490 3.483841 7.215652 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536633 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394541 5.859302 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792899 2.523497 3.431472 5.994568 5.374465 22 C 3.902165 4.470806 6.135977 4.769226 2.429485 23 C 5.049415 5.067310 2.784126 5.159036 6.496033 24 C 4.918520 5.535109 6.990650 5.288246 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577950 4.716044 27 C 5.190248 5.836559 7.009397 5.292778 4.106864 28 C 7.333149 7.781364 9.375353 7.636066 5.959615 29 C 6.548327 7.106725 8.274710 6.556251 5.488581 30 C 7.509683 7.990255 9.379755 7.630771 6.286760 31 C 8.881303 9.318969 10.677025 8.928598 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735308 39 H 3.714895 3.897704 2.124624 3.555820 4.884034 40 H 5.154905 5.039776 3.415740 5.647360 6.464766 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756038 6.230384 5.513555 43 H 4.933836 5.327191 7.129317 5.814304 3.485492 44 H 6.436402 4.443111 4.781300 7.211874 7.010413 45 H 6.334659 6.777493 8.535792 6.905191 4.843902 46 H 4.534673 5.273709 6.173926 4.508237 3.698185 47 H 8.271241 8.664139 10.352614 8.618350 6.853759 48 H 7.007783 7.566707 8.529099 6.864926 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742691 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183940 6.830058 4.136329 4.805889 22 C 6.629359 7.218010 1.368512 7.983010 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884226 7.712985 1.466531 9.227949 9.081439 25 C 4.524544 4.140081 7.341896 5.119412 4.771200 26 C 9.088655 9.062318 2.503127 10.449566 10.429621 27 C 8.083595 7.493223 2.473752 9.371934 8.858373 28 C 10.279474 10.050053 3.768673 11.630492 11.427488 29 C 9.398911 8.655094 3.749946 10.668661 10.007274 30 C 10.423443 9.872588 4.258851 11.734927 11.240857 31 C 11.765851 11.086576 5.685745 13.061307 12.442734 32 H 2.761964 3.826879 4.305871 3.979016 4.792616 33 H 4.117499 4.453789 3.623411 5.440114 5.704458 34 H 2.948088 4.201562 4.643214 4.234827 5.203655 35 H 4.563080 3.784566 4.041444 5.579342 4.944275 36 H 3.389065 2.933426 5.317399 4.164092 3.785492 37 H 4.564715 4.566465 4.301989 5.517955 5.515591 38 H 3.951066 2.847705 4.891040 4.997438 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348693 4.695151 7.058877 4.013361 5.210062 43 H 7.541533 8.249667 2.209993 8.886758 9.511147 44 H 5.392500 4.653836 8.080500 5.858782 5.166832 45 H 9.207571 9.450940 2.733346 10.575037 10.795983 46 H 7.326651 6.542198 2.658614 8.566868 7.892349 47 H 11.205720 11.074151 4.641507 12.567282 12.451738 48 H 9.739369 8.740286 4.614599 10.950936 10.054599 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761889 8.799299 0.000000 24 C 7.886260 2.532456 9.735848 0.000000 25 C 2.086434 7.654706 5.205131 8.112655 0.000000 26 C 8.909297 3.020019 11.032710 1.398886 9.209008 27 C 8.119600 3.764359 9.686113 1.398585 8.008283 28 C 9.988959 4.399601 12.127848 2.417355 10.085506 29 C 9.289076 4.943649 10.911621 2.417915 8.997903 30 C 10.165432 5.203435 12.077600 2.792527 9.993142 31 C 11.419102 6.606939 13.342018 4.219440 11.104185 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239564 3.778676 6.088963 4.650588 3.879577 34 H 2.642877 4.400803 5.188585 5.927316 4.126346 35 H 6.314424 4.843176 5.707568 4.821366 6.492530 36 H 5.973645 5.788563 4.300935 6.341785 6.424287 37 H 6.864327 4.693495 5.911398 5.330646 7.509962 38 H 3.744680 5.588624 5.044688 5.591315 3.222822 39 H 4.670512 7.182330 3.363508 7.316373 4.219318 40 H 4.586929 8.499821 2.156208 9.956154 5.816191 41 H 5.637998 9.353354 2.136689 9.739548 5.280774 42 H 1.077129 6.817866 4.894075 8.228472 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438339 44 H 3.127194 8.502543 5.730909 8.723084 1.077017 45 H 9.006365 2.722205 11.278182 2.156294 9.524918 46 H 7.535322 4.024987 8.783381 2.139035 7.321050 47 H 10.824892 5.058448 13.115067 3.397051 10.979409 48 H 9.656291 5.881783 11.060906 3.397835 9.150903 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366442 33 H 5.699338 4.992720 6.805580 6.223964 7.036271 34 H 6.921583 6.437957 8.156837 7.749707 8.526893 35 H 6.170791 4.572758 7.095830 5.753431 6.921188 36 H 7.649783 6.266599 8.689794 7.495026 8.626090 37 H 6.513928 5.464358 7.587813 6.704131 7.674510 38 H 6.889916 5.285922 7.752681 6.363120 7.526828 39 H 8.694264 6.918764 9.574094 7.988492 9.264275 40 H 11.120961 10.205855 12.350385 11.529921 12.542394 41 H 11.113012 9.383746 12.036152 10.452874 11.739904 42 H 9.186280 8.616920 10.345251 9.841792 10.648078 43 H 2.911304 4.307343 4.244288 5.305648 5.283324 44 H 9.822301 8.478649 10.597169 9.359954 10.388449 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353779 3.321063 0.000000 34 H 9.896286 2.563569 1.772995 0.000000 35 H 8.156652 3.051466 4.239084 4.683859 0.000000 36 H 9.894952 2.504063 4.717408 4.515153 1.770931 37 H 8.972065 2.479232 4.892861 4.822441 1.768374 38 H 8.698482 4.021748 2.540862 3.480894 3.450641 39 H 10.410064 4.273446 4.487586 4.651952 3.447232 40 H 13.895259 4.515572 6.118432 4.701897 6.463243 41 H 12.877274 5.761166 6.552453 6.205405 5.490123 42 H 11.947983 4.685826 3.632258 2.541239 6.706205 43 H 6.616600 5.156178 4.594618 5.160999 5.901274 44 H 11.411791 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835720 5.863942 6.895709 6.655763 46 H 4.585742 5.542424 4.546445 5.975050 3.686261 47 H 2.666960 8.938336 7.671299 8.973340 8.122372 48 H 2.667270 8.012597 6.738366 8.308563 5.951008 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052688 4.603197 2.386700 0.000000 40 H 4.987680 6.187949 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208421 6.989266 4.556681 5.338025 4.228549 43 H 6.830614 5.666809 6.563649 8.233913 9.337638 44 H 7.101286 8.264537 3.740180 4.576377 6.584163 45 H 7.984609 6.762872 7.384486 9.194501 11.159274 46 H 5.409907 4.812798 4.422517 5.913459 9.450808 47 H 9.684516 8.516946 8.763530 10.624104 13.250551 48 H 7.715692 7.083198 6.482936 7.969864 11.868055 41 42 43 44 45 41 H 0.000000 42 H 6.128276 0.000000 43 H 10.392203 7.464401 0.000000 44 H 5.476651 4.155445 9.289779 0.000000 45 H 11.552517 9.163657 2.249087 10.215567 0.000000 46 H 8.370968 8.092469 4.774351 7.763973 4.281442 47 H 13.082162 11.136255 4.693238 11.498780 2.449257 48 H 10.394263 10.294755 6.323542 9.403997 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256899816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858690915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000703 -0.000003350 -0.000001993 2 9 0.000000366 -0.000003524 -0.000000943 3 9 0.000000217 -0.000000191 -0.000000673 4 8 -0.000000301 0.000001450 0.000000632 5 7 -0.000000787 -0.000001807 0.000003079 6 7 0.000000275 0.000000172 -0.000001466 7 7 -0.000000734 -0.000000268 0.000003966 8 7 -0.000001139 -0.000002511 0.000005385 9 7 -0.000000406 0.000005183 0.000000581 10 6 0.000000048 -0.000000295 -0.000000002 11 6 0.000000470 -0.000000690 -0.000001890 12 6 -0.000000252 -0.000001899 0.000001326 13 6 0.000000053 -0.000000297 -0.000000114 14 6 0.000000719 0.000001037 -0.000003233 15 6 0.000000549 -0.000001031 -0.000001790 16 6 0.000000160 -0.000001898 -0.000000648 17 6 -0.000000072 0.000001356 0.000000073 18 6 0.000000257 -0.000000650 -0.000001343 19 6 0.000000413 -0.000001894 -0.000000778 20 6 -0.000000073 0.000001416 -0.000000102 21 6 -0.000000761 -0.000003023 0.000003691 22 6 0.000000474 -0.000002479 -0.000001565 23 6 0.000000068 -0.000000247 -0.000000502 24 6 0.000000246 0.000000630 -0.000000925 25 6 -0.000001227 -0.000000640 0.000005184 26 6 0.000000262 -0.000000041 -0.000000907 27 6 0.000000018 0.000002521 -0.000000603 28 6 0.000000092 0.000001128 -0.000000563 29 6 -0.000000144 0.000003680 -0.000000090 30 6 -0.000000119 0.000003012 -0.000000224 31 6 -0.000000343 0.000004231 0.000000316 32 1 0.000000720 -0.000001925 -0.000002493 33 1 -0.000000321 -0.000001658 0.000001691 34 1 0.000000007 -0.000003292 0.000000720 35 1 0.000000512 0.000002244 -0.000002655 36 1 0.000000726 0.000001334 -0.000003303 37 1 0.000001041 0.000000741 -0.000004553 38 1 -0.000000516 0.000001446 0.000001925 39 1 -0.000000206 0.000002621 0.000000390 40 1 0.000000444 -0.000003179 -0.000001172 41 1 -0.000000172 0.000002700 0.000000102 42 1 -0.000000450 -0.000004360 0.000002977 43 1 0.000000564 -0.000003422 -0.000001670 44 1 -0.000001521 0.000000419 0.000006269 45 1 0.000000389 -0.000001485 -0.000001316 46 1 -0.000000041 0.000003013 -0.000000449 47 1 0.000000115 0.000000595 -0.000000597 48 1 -0.000000324 0.000005128 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000001891 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 0.000000038 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.77D-11 DEPred=-1.27D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.97199620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 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3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.057459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570495 2.601822 2 9 0 -3.556458 -0.945764 1.733655 3 9 0 -6.924672 -0.955659 -1.506395 4 8 0 -0.782368 0.315557 -1.214378 5 7 0 -2.183198 1.986168 0.810107 6 7 0 1.563179 -1.044154 0.236812 7 7 0 -1.974630 2.727574 -0.298773 8 7 0 -3.796990 3.457328 0.804350 9 7 0 8.658712 0.774850 -1.744835 10 6 0 -1.502786 -0.184657 -0.115627 11 6 0 -0.864154 -1.546697 0.272599 12 6 0 -1.375823 0.813212 1.054999 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773669 -2.474240 -0.935800 15 6 0 0.491475 -1.365339 0.888590 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407583 -0.220030 -1.795905 18 6 0 2.655858 -0.935368 1.065364 19 6 0 -5.260857 -0.963161 0.138687 20 6 0 -4.734909 -0.405254 -2.157414 21 6 0 -3.278577 2.424587 1.443637 22 6 0 2.396178 -1.184052 2.385799 23 6 0 -5.638401 -0.773936 -1.178610 24 6 0 3.952388 -0.572936 0.483674 25 6 0 -2.967422 3.596912 -0.254021 26 6 0 5.120585 -0.540742 1.252546 27 6 0 4.028796 -0.250303 -0.875042 28 6 0 6.331270 -0.193759 0.685551 29 6 0 5.234922 0.097357 -1.453368 30 6 0 6.394925 0.127951 -0.674333 31 6 0 7.643816 0.485025 -1.264971 32 1 0 -1.519382 -1.987156 1.024909 33 1 0 -0.332477 1.112531 1.137391 34 1 0 -1.699294 0.378647 1.995724 35 1 0 -0.097707 -2.051116 -1.674387 36 1 0 -1.754207 -2.608768 -1.389379 37 1 0 -0.395085 -3.448611 -0.632407 38 1 0 -1.020622 1.253172 -1.304462 39 1 0 -2.679142 0.062834 -2.540883 40 1 0 -5.972219 -1.247835 0.898218 41 1 0 -5.068742 -0.268232 -3.174905 42 1 0 -3.646990 1.972231 2.349095 43 1 0 3.070682 -1.162160 3.224197 44 1 0 -3.088524 4.355636 -1.008765 45 1 0 5.089014 -0.794044 2.302684 46 1 0 3.126121 -0.275711 -1.466816 47 1 0 7.228941 -0.172628 1.286115 48 1 0 5.285627 0.346047 -2.503503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942332 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075119 4.852511 7 N 5.854570 4.486241 6.287088 2.842120 1.350110 8 N 7.009100 4.506516 5.881870 4.799368 2.183728 9 N 9.329629 12.816816 15.680988 9.467118 11.204554 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809190 12 C 3.544992 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919723 4.310851 5.658356 19 C 6.518451 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126920 4.586535 21 C 5.786236 3.394200 5.781242 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031228 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064235 5.107907 6.655899 25 C 6.973530 4.993368 6.160696 4.057590 2.083716 26 C 4.694501 8.699803 12.364147 6.454751 7.741206 27 C 4.962213 8.051400 10.994299 4.856196 6.813986 28 C 6.065377 9.971519 13.457530 7.380581 8.789981 29 C 6.276755 9.409228 12.205219 6.025985 7.982445 30 C 6.749416 10.294721 13.389481 7.200026 8.901726 31 C 8.172471 11.682681 14.641540 8.428039 10.155273 32 H 2.789562 2.395098 6.057116 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916336 2.506294 5.178962 36 H 4.821522 3.970772 5.429565 3.086547 5.112261 37 H 3.909516 4.675122 7.043733 3.828529 5.900425 38 H 5.132726 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647358 2.983565 5.846413 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060576 6.583544 44 H 7.927235 5.987042 6.570656 4.656487 3.121263 45 H 4.424295 8.665506 12.604121 6.933546 7.927322 46 H 4.889413 7.439680 10.073844 3.961011 6.203978 47 H 6.763422 10.822331 14.447699 8.406655 9.668264 48 H 7.096962 9.889628 12.319905 6.203494 8.333868 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588300 10.907437 12.993789 0.000000 10 C 3.203606 2.955887 4.401566 10.335909 0.000000 11 C 2.479067 4.452978 5.824479 10.007227 1.553616 12 C 3.571691 2.419927 3.593915 10.417890 1.543447 13 C 4.634503 3.282763 4.147004 11.753358 1.526402 14 C 2.980104 5.376521 6.881286 10.009042 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525775 16 C 5.503392 4.073999 4.243037 12.870097 2.558148 17 C 5.433194 3.603210 4.520611 12.107348 2.540244 18 C 1.375602 6.059656 7.810452 6.845168 4.387782 19 C 6.825221 4.961066 4.703906 14.153541 3.846275 20 C 6.768044 4.570371 4.956943 13.451838 3.829383 21 C 6.077104 2.197288 1.320604 12.465426 3.520354 22 C 2.309027 6.450713 7.899286 7.753629 4.738971 23 C 7.344331 5.143725 5.022601 14.391900 4.310510 24 C 2.447715 6.828992 8.740637 5.378871 5.501714 25 C 6.504364 1.320374 1.351967 12.056266 4.057657 26 C 3.733668 7.964330 9.783077 4.820105 6.772573 27 C 2.818810 6.726140 8.820987 4.821161 5.583854 28 C 4.864076 8.859518 10.766903 3.501709 7.874923 29 C 4.200173 7.760719 9.897582 3.502326 6.875012 30 C 5.054680 8.772031 10.823418 2.586346 7.923618 31 C 6.447316 9.923561 12.000363 1.159432 9.242824 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009293 2.714332 4.196647 9.447895 2.149971 34 H 3.970121 3.295145 3.911263 11.019848 2.194021 35 H 2.724921 5.315169 7.083205 9.201408 2.808496 36 H 4.012177 5.451105 6.766309 10.954638 2.749904 37 H 3.220520 6.383692 7.831298 10.052181 3.485320 38 H 3.785401 2.023709 4.124756 9.701146 1.926958 39 H 5.190212 3.553059 4.895177 11.388046 2.706831 40 H 7.567110 5.763452 5.184495 15.004703 4.704684 41 H 7.498282 5.178852 5.597465 13.841102 4.699171 42 H 6.380139 3.221573 2.148080 13.023988 3.914668 43 H 3.348277 7.279871 8.623239 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302901 4.891474 45 H 4.094130 8.310501 9.963947 5.620194 7.047795 46 H 2.436317 6.033382 8.186773 5.638310 4.822944 47 H 5.827646 9.778995 11.618082 3.482617 8.843533 48 H 4.826863 7.952599 10.154600 3.483841 7.215688 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535130 6.990657 5.288240 3.573483 25 C 5.581915 3.463481 3.999214 6.491245 6.155766 26 C 6.147304 6.638941 8.275038 6.577956 4.716045 27 C 5.190249 5.836612 7.009418 5.292755 4.106865 28 C 7.333151 7.781373 9.375355 7.636068 5.959617 29 C 6.548328 7.106779 8.274732 6.556230 5.488581 30 C 7.509684 7.990288 9.379768 7.630760 6.286761 31 C 8.881304 9.319005 10.677040 8.928586 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011096 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884033 40 H 5.154904 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756030 6.230378 5.513559 43 H 4.933836 5.327187 7.129316 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334662 6.777471 8.535783 6.905208 4.843904 46 H 4.534673 5.273785 6.173957 4.508200 3.698186 47 H 8.271243 8.664136 10.352612 8.618358 6.853760 48 H 7.007784 7.566776 8.529128 6.864895 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408039 4.183930 6.830073 4.136322 4.805879 22 C 6.629361 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524540 4.140072 7.341908 5.119407 4.771190 26 C 9.088656 9.062315 2.503128 10.449567 10.429618 27 C 8.083615 7.493240 2.473753 9.371951 8.858386 28 C 10.279479 10.050054 3.768673 11.630496 11.427489 29 C 9.398932 8.655111 3.749947 10.668678 10.007288 30 C 10.423457 9.872598 4.258852 11.734938 11.240865 31 C 11.765866 11.086587 5.685746 13.061319 12.442744 32 H 2.761966 3.826882 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704457 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563076 3.784564 4.041442 5.579337 4.944271 36 H 3.389059 2.933426 5.317396 4.164085 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348685 4.695141 7.058894 4.013352 5.210050 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392497 4.653827 8.080511 5.858777 5.166822 45 H 9.207565 9.450931 2.733346 10.575032 10.795976 46 H 7.326679 6.542223 2.658615 8.566891 7.892369 47 H 11.205720 11.074147 4.641507 12.567282 12.451735 48 H 9.739397 8.740311 4.614599 10.950959 10.054619 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761880 8.799300 0.000000 24 C 7.886288 2.532457 9.735853 0.000000 25 C 2.086434 7.654702 5.205123 8.112682 0.000000 26 C 8.909299 3.020018 11.032710 1.398887 9.209005 27 C 8.119668 3.764361 9.686127 1.398585 8.008358 28 C 9.988973 4.399599 12.127850 2.417356 10.085517 29 C 9.289149 4.943650 10.911636 2.417915 8.997986 30 C 10.165479 5.203435 12.077609 2.792527 9.993192 31 C 11.419156 6.606939 13.342029 4.219440 11.104243 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778673 6.088962 4.650615 3.879576 34 H 2.642878 4.400804 5.188585 5.927337 4.126346 35 H 6.314421 4.843178 5.707563 4.821360 6.492528 36 H 5.973637 5.788565 4.300930 6.341780 6.424282 37 H 6.864323 4.693500 5.911395 5.330634 7.509959 38 H 3.744679 5.588615 5.044689 5.591327 3.222820 39 H 4.670503 7.182325 3.363508 7.316375 4.219307 40 H 4.586923 8.499825 2.156208 9.956162 5.816187 41 H 5.637986 9.353351 2.136689 9.739550 5.280762 42 H 1.077129 6.817869 4.894063 8.228500 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502538 5.730901 8.723110 1.077017 45 H 9.006338 2.722201 11.278176 2.156295 9.524883 46 H 7.535416 4.024990 8.783401 2.139035 7.321157 47 H 10.824891 5.058446 13.115065 3.397051 10.979401 48 H 9.656388 5.881785 11.060926 3.397835 9.151017 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699338 4.992785 6.805591 6.224029 7.036311 34 H 6.921585 6.438004 8.156847 7.749755 8.526924 35 H 6.170797 4.572735 7.095832 5.753409 6.921179 36 H 7.649789 6.266580 8.689796 7.495007 8.626081 37 H 6.513936 5.464317 7.587814 6.704091 7.674489 38 H 6.889909 5.285969 7.752683 6.363169 7.526854 39 H 8.694259 6.918780 9.574092 7.988510 9.264283 40 H 11.120963 10.205872 12.350390 11.529939 12.542406 41 H 11.113008 9.383756 12.036151 10.452886 11.739909 42 H 9.186284 8.616983 10.345267 9.841861 10.648123 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822297 8.478727 10.597180 9.360041 10.388502 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353822 3.321063 0.000000 34 H 9.896320 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515151 1.770931 37 H 8.972043 2.479231 4.892864 4.822441 1.768374 38 H 8.698511 4.021748 2.540860 3.480893 3.450643 39 H 10.410075 4.273450 4.487584 4.651950 3.447232 40 H 13.895272 4.515573 6.118433 4.701898 6.463238 41 H 12.877280 5.761171 6.552451 6.205403 5.490120 42 H 11.948035 4.685822 3.632259 2.541240 6.706201 43 H 6.616600 5.156178 4.594613 5.160998 5.901276 44 H 11.411853 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863915 6.895691 6.655780 46 H 4.585742 5.542421 4.546538 5.975115 3.686219 47 H 2.666959 8.938338 7.671296 8.973339 8.122380 48 H 2.667270 8.012595 6.738449 8.308624 5.950975 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052691 4.603199 2.386699 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208411 6.989260 4.556679 5.338015 4.228541 43 H 6.830616 5.666815 6.563639 8.233908 9.337643 44 H 7.101281 8.264534 3.740178 4.576366 6.584159 45 H 7.984625 6.762901 7.384460 9.194489 11.159270 46 H 5.409875 4.812735 4.422592 5.913485 9.450830 47 H 9.684523 8.516957 8.763520 10.624098 13.250552 48 H 7.715664 7.083143 6.483005 7.969890 11.868077 41 42 43 44 45 41 H 0.000000 42 H 6.128264 0.000000 43 H 10.392201 7.464404 0.000000 44 H 5.476639 4.155445 9.289772 0.000000 45 H 11.552509 9.163634 2.249079 10.215529 0.000000 46 H 8.370985 8.092555 4.774355 7.764084 4.281443 47 H 13.082157 11.136256 4.693234 11.498771 2.449256 48 H 10.394280 10.294844 6.323545 9.404119 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250961477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852752510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000620 -0.000003302 -0.000002138 2 9 0.000000423 -0.000003551 -0.000000875 3 9 0.000000129 -0.000000200 -0.000000696 4 8 -0.000000139 0.000001367 0.000000625 5 7 -0.000000422 -0.000001850 0.000002921 6 7 0.000000377 0.000000190 -0.000001339 7 7 -0.000001176 -0.000000218 0.000004070 8 7 -0.000001066 -0.000002160 0.000004866 9 7 -0.000000402 0.000005235 0.000000594 10 6 -0.000000011 -0.000000372 -0.000000026 11 6 0.000000514 -0.000000623 -0.000001938 12 6 -0.000000201 -0.000001887 0.000001367 13 6 0.000000067 -0.000000308 -0.000000284 14 6 0.000000696 0.000001012 -0.000003167 15 6 0.000000393 -0.000001097 -0.000001746 16 6 0.000000337 -0.000001891 -0.000000624 17 6 -0.000000105 0.000001337 0.000000078 18 6 0.000000443 -0.000000544 -0.000001310 19 6 0.000000173 -0.000001919 -0.000000839 20 6 -0.000000030 0.000001404 -0.000000065 21 6 -0.000000680 -0.000003082 0.000003703 22 6 0.000000573 -0.000002504 -0.000001757 23 6 0.000000205 -0.000000202 -0.000000564 24 6 0.000000125 0.000000608 -0.000000921 25 6 -0.000001213 -0.000000593 0.000005373 26 6 0.000000199 -0.000000065 -0.000001025 27 6 -0.000000043 0.000002496 -0.000000377 28 6 0.000000069 0.000001106 -0.000000577 29 6 -0.000000197 0.000003707 -0.000000110 30 6 -0.000000119 0.000002994 -0.000000050 31 6 -0.000000221 0.000004200 0.000000217 32 1 0.000000658 -0.000001881 -0.000002469 33 1 -0.000000310 -0.000001681 0.000001681 34 1 -0.000000035 -0.000003298 0.000000829 35 1 0.000000526 0.000002273 -0.000002680 36 1 0.000000713 0.000001324 -0.000003323 37 1 0.000001051 0.000000728 -0.000004566 38 1 -0.000000547 0.000001450 0.000001930 39 1 -0.000000259 0.000002586 0.000000434 40 1 0.000000428 -0.000003180 -0.000001132 41 1 -0.000000166 0.000002689 0.000000150 42 1 -0.000000569 -0.000004464 0.000003221 43 1 0.000000581 -0.000003421 -0.000001671 44 1 -0.000001521 0.000000323 0.000006376 45 1 0.000000387 -0.000001520 -0.000001301 46 1 -0.000000048 0.000003037 -0.000000471 47 1 0.000000112 0.000000579 -0.000000620 48 1 -0.000000319 0.000005170 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000001891 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 0.000000041 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -1.64D-11 DEPred=-1.06D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.56258074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.467074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570523 2.601825 2 9 0 -3.556453 -0.945741 1.733664 3 9 0 -6.924679 -0.955651 -1.506375 4 8 0 -0.782365 0.315528 -1.214392 5 7 0 -2.183175 1.986170 0.810082 6 7 0 1.563172 -1.044161 0.236819 7 7 0 -1.974607 2.727562 -0.298808 8 7 0 -3.796951 3.457348 0.804322 9 7 0 8.658687 0.774913 -1.744823 10 6 0 -1.502784 -0.184670 -0.115633 11 6 0 -0.864160 -1.546710 0.272605 12 6 0 -1.375809 0.813210 1.054982 13 6 0 -2.968340 -0.395543 -0.486549 14 6 0 -0.773678 -2.474264 -0.935786 15 6 0 0.491470 -1.365353 0.888595 16 6 0 -3.929329 -0.768449 0.445793 17 6 0 -3.407586 -0.220051 -1.795906 18 6 0 2.655852 -0.935380 1.065370 19 6 0 -5.260858 -0.963144 0.138702 20 6 0 -4.734914 -0.405271 -2.157408 21 6 0 -3.278545 2.424608 1.443616 22 6 0 2.396176 -1.184077 2.385803 23 6 0 -5.638406 -0.773933 -1.178597 24 6 0 3.952380 -0.572936 0.483680 25 6 0 -2.967389 3.596913 -0.254056 26 6 0 5.120588 -0.540799 1.252537 27 6 0 4.028772 -0.250232 -0.875020 28 6 0 6.331269 -0.193800 0.685544 29 6 0 5.234893 0.097444 -1.453344 30 6 0 6.394908 0.127983 -0.674323 31 6 0 7.643795 0.485074 -1.264961 32 1 0 -1.519390 -1.987158 1.024918 33 1 0 -0.332459 1.112521 1.137368 34 1 0 -1.699280 0.378657 1.995713 35 1 0 -0.097714 -2.051150 -1.674376 36 1 0 -1.754217 -2.608791 -1.389364 37 1 0 -0.395100 -3.448634 -0.632384 38 1 0 -1.020615 1.253144 -1.304486 39 1 0 -2.679145 0.062798 -2.540890 40 1 0 -5.972220 -1.247804 0.898239 41 1 0 -5.068749 -0.268259 -3.174899 42 1 0 -3.646956 1.972265 2.349081 43 1 0 3.070681 -1.162187 3.224200 44 1 0 -3.088489 4.355630 -1.008807 45 1 0 5.089028 -0.794162 2.302662 46 1 0 3.126087 -0.275597 -1.466782 47 1 0 7.228949 -0.172714 1.286096 48 1 0 5.285587 0.346191 -2.503467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522109 4.239976 6.279265 0.000000 5 N 4.942349 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334866 8.665459 3.075111 4.852490 7 N 5.854590 4.486238 6.287089 2.842120 1.350110 8 N 7.009117 4.506519 5.881885 4.799372 2.183729 9 N 9.329629 12.816793 15.680976 9.467094 11.204493 10 C 3.788364 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545008 2.882660 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823171 14 C 3.953957 4.148034 6.361334 2.803683 4.993017 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196507 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248157 9.919721 4.310849 5.658340 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786251 3.394202 5.781253 4.212378 1.339189 22 C 1.710787 5.992986 10.103443 5.031236 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621287 11.064231 5.107898 6.655869 25 C 6.973549 4.993369 6.160705 4.057593 2.083716 26 C 4.694502 8.699799 12.364148 6.454757 7.741207 27 C 4.962211 8.051372 10.994285 4.856160 6.813908 28 C 6.065377 9.971510 13.457529 7.380580 8.789968 29 C 6.276753 9.409199 12.205205 6.025948 7.982363 30 C 6.749415 10.294701 13.389473 7.200007 8.901675 31 C 8.172471 11.682660 14.641530 8.428017 10.155217 32 H 2.789560 2.395098 6.057111 3.295463 4.034118 33 H 3.240588 3.871195 7.397572 2.523566 2.072566 34 H 3.183499 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916343 2.506291 5.178961 36 H 4.821516 3.970781 5.429571 3.086544 5.112264 37 H 3.909501 4.675127 7.043737 3.828528 5.900426 38 H 5.132743 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647371 2.983570 5.846426 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060586 6.583549 44 H 7.927255 5.987042 6.570665 4.656490 3.121264 45 H 4.424297 8.665511 12.604126 6.933566 7.927356 46 H 4.889409 7.439643 10.073825 3.960950 6.203867 47 H 6.763424 10.822328 14.447701 8.406662 9.668270 48 H 7.096960 9.889592 12.319885 6.203442 8.333759 6 7 8 9 10 6 N 0.000000 7 N 5.198911 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588298 10.907371 12.993711 0.000000 10 C 3.203596 2.955887 4.401570 10.335886 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571670 2.419928 3.593915 10.417845 1.543447 13 C 4.634498 3.282764 4.147013 11.753339 1.526402 14 C 2.980112 5.376521 6.881292 10.009057 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503386 4.073998 4.243045 12.870078 2.558147 17 C 5.433190 3.603214 4.520625 12.107333 2.540244 18 C 1.375602 6.059644 7.810434 6.845167 4.387777 19 C 6.825217 4.961066 4.703916 14.153525 3.846275 20 C 6.768042 4.570375 4.956959 13.451826 3.829383 21 C 6.077083 2.197288 1.320604 12.465357 3.520357 22 C 2.309027 6.450721 7.899286 7.753629 4.738974 23 C 7.344328 5.143726 5.022616 14.391887 4.310510 24 C 2.447714 6.828964 8.740603 5.378871 5.501703 25 C 6.504345 1.320374 1.351967 12.056190 4.057659 26 C 3.733666 7.964336 9.783076 4.820105 6.772574 27 C 2.818810 6.726057 8.820900 4.821162 5.583822 28 C 4.864074 8.859508 10.766886 3.501709 7.874919 29 C 4.200172 7.760630 9.897485 3.502326 6.874980 30 C 5.054678 8.771979 10.823357 2.586346 7.923599 31 C 6.447315 9.923501 12.000292 1.159432 9.242803 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009266 2.714334 4.196646 9.447842 2.149971 34 H 3.970102 3.295146 3.911263 11.019805 2.194021 35 H 2.724928 5.315168 7.083209 9.201421 2.808495 36 H 4.012183 5.451106 6.766319 10.954651 2.749904 37 H 3.220533 6.383692 7.831303 10.052210 3.485320 38 H 3.785391 2.023709 4.124758 9.701108 1.926957 39 H 5.190210 3.553065 4.895192 11.388032 2.706832 40 H 7.567105 5.763451 5.184503 15.004686 4.704684 41 H 7.498281 5.178857 5.597483 13.841092 4.699171 42 H 6.380118 3.221573 2.148081 13.023922 3.914672 43 H 3.348277 7.279881 8.623241 7.724594 5.746877 44 H 7.235141 2.096529 2.143890 12.302821 4.891477 45 H 4.094126 8.310543 9.963984 5.620195 7.047809 46 H 2.436318 6.033259 8.186651 5.638310 4.822895 47 H 5.827643 9.779006 11.618086 3.482617 8.843536 48 H 4.826863 7.952476 10.154470 3.483841 7.215645 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394539 5.859302 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431473 5.994569 5.374464 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159036 6.496033 24 C 4.918520 5.535105 6.990649 5.288247 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577949 4.716044 27 C 5.190248 5.836549 7.009394 5.292782 4.106864 28 C 7.333149 7.781363 9.375352 7.636066 5.959615 29 C 6.548327 7.106715 8.274706 6.556255 5.488580 30 C 7.509683 7.990249 9.379752 7.630772 6.286760 31 C 8.881303 9.318962 10.677023 8.928600 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647361 6.464766 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756039 6.230385 5.513555 43 H 4.933836 5.327192 7.129318 5.814304 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334659 6.777497 8.535794 6.905187 4.843902 46 H 4.534673 5.273696 6.173920 4.508244 3.698185 47 H 8.271241 8.664140 10.352614 8.618348 6.853759 48 H 7.007783 7.566694 8.529093 6.864931 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183942 6.830055 4.136330 4.805891 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712985 1.466531 9.227948 9.081439 25 C 4.524544 4.140083 7.341894 5.119412 4.771202 26 C 9.088655 9.062319 2.503127 10.449566 10.429621 27 C 8.083592 7.493220 2.473752 9.371932 8.858371 28 C 10.279473 10.050053 3.768673 11.630492 11.427489 29 C 9.398907 8.655091 3.749946 10.668658 10.007271 30 C 10.423441 9.872586 4.258851 11.734925 11.240856 31 C 11.765848 11.086574 5.685745 13.061305 12.442733 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623409 5.440114 5.704458 34 H 2.948088 4.201563 4.643211 4.234827 5.203655 35 H 4.563081 3.784567 4.041445 5.579343 4.944276 36 H 3.389067 2.933425 5.317399 4.164094 3.785492 37 H 4.564716 4.566465 4.301990 5.517956 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348694 4.695153 7.058874 4.013363 5.210064 43 H 7.541533 8.249668 2.209993 8.886758 9.511148 44 H 5.392500 4.653837 8.080498 5.858782 5.166834 45 H 9.207572 9.450942 2.733346 10.575038 10.795985 46 H 7.326646 6.542193 2.658613 8.566864 7.892345 47 H 11.205720 11.074152 4.641507 12.567282 12.451739 48 H 9.739364 8.740281 4.614599 10.950932 10.054595 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761891 8.799299 0.000000 24 C 7.886255 2.532456 9.735848 0.000000 25 C 2.086434 7.654707 5.205132 8.112650 0.000000 26 C 8.909297 3.020020 11.032710 1.398886 9.209009 27 C 8.119588 3.764359 9.686111 1.398585 8.008269 28 C 9.988956 4.399601 12.127848 2.417355 10.085504 29 C 9.289062 4.943648 10.911618 2.417915 8.997889 30 C 10.165423 5.203435 12.077599 2.792527 9.993133 31 C 11.419092 6.606939 13.342017 4.219440 11.104174 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239564 3.778677 6.088963 4.650583 3.879577 34 H 2.642877 4.400803 5.188585 5.927312 4.126346 35 H 6.314425 4.843176 5.707569 4.821367 6.492531 36 H 5.973647 5.788563 4.300936 6.341786 6.424288 37 H 6.864328 4.693495 5.911398 5.330649 7.509962 38 H 3.744680 5.588625 5.044688 5.591313 3.222822 39 H 4.670514 7.182331 3.363508 7.316372 4.219320 40 H 4.586930 8.499821 2.156208 9.956153 5.816190 41 H 5.638000 9.353354 2.136689 9.739548 5.280776 42 H 1.077129 6.817865 4.894077 8.228467 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438340 44 H 3.127194 8.502545 5.730909 8.723079 1.077017 45 H 9.006370 2.722205 11.278183 2.156294 9.524925 46 H 7.535305 4.024986 8.783378 2.139035 7.321031 47 H 10.824893 5.058449 13.115067 3.397051 10.979410 48 H 9.656273 5.881783 11.060903 3.397835 9.150882 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366443 33 H 5.699338 4.992708 6.805578 6.223952 7.036264 34 H 6.921582 6.437949 8.156835 7.749698 8.526887 35 H 6.170790 4.572763 7.095829 5.753435 6.921190 36 H 7.649782 6.266603 8.689793 7.495029 8.626092 37 H 6.513926 5.464365 7.587814 6.704138 7.674513 38 H 6.889918 5.285914 7.752681 6.363111 7.526824 39 H 8.694265 6.918761 9.574094 7.988489 9.264273 40 H 11.120960 10.205853 12.350385 11.529918 12.542392 41 H 11.113013 9.383744 12.036153 10.452872 11.739903 42 H 9.186279 8.616908 10.345248 9.841779 10.648069 43 H 2.911305 4.307343 4.244288 5.305648 5.283323 44 H 9.822303 8.478635 10.597168 9.359938 10.388440 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353771 3.321063 0.000000 34 H 9.896280 2.563569 1.772995 0.000000 35 H 8.156654 3.051466 4.239083 4.683858 0.000000 36 H 9.894953 2.504063 4.717408 4.515154 1.770931 37 H 8.972070 2.479232 4.892860 4.822441 1.768374 38 H 8.698477 4.021748 2.540862 3.480894 3.450641 39 H 10.410062 4.273446 4.487586 4.651953 3.447232 40 H 13.895256 4.515571 6.118432 4.701897 6.463245 41 H 12.877272 5.761166 6.552453 6.205405 5.490124 42 H 11.947974 4.685827 3.632258 2.541239 6.706205 43 H 6.616600 5.156178 4.594620 5.160999 5.901273 44 H 11.411780 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835720 5.863947 6.895712 6.655760 46 H 4.585742 5.542424 4.546428 5.975038 3.686268 47 H 2.666960 8.938336 7.671300 8.973340 8.122370 48 H 2.667270 8.012598 6.738351 8.308552 5.951013 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987682 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208422 6.989267 4.556681 5.338027 4.228550 43 H 6.830613 5.666808 6.563651 8.233914 9.337638 44 H 7.101286 8.264537 3.740180 4.576379 6.584162 45 H 7.984606 6.762867 7.384491 9.194503 11.159274 46 H 5.409913 4.812810 4.422503 5.913454 9.450804 47 H 9.684515 8.516944 8.763532 10.624105 13.250551 48 H 7.715697 7.083209 6.482924 7.969860 11.868051 41 42 43 44 45 41 H 0.000000 42 H 6.128279 0.000000 43 H 10.392204 7.464400 0.000000 44 H 5.476653 4.155445 9.289780 0.000000 45 H 11.552518 9.163661 2.249089 10.215574 0.000000 46 H 8.370965 8.092453 4.774350 7.763953 4.281442 47 H 13.082162 11.136255 4.693239 11.498782 2.449257 48 H 10.394260 10.294739 6.323541 9.403975 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258077463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859868568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2427 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000710 -0.000003358 -0.000001983 2 9 0.000000368 -0.000003522 -0.000000943 3 9 0.000000223 -0.000000190 -0.000000671 4 8 -0.000000321 0.000001449 0.000000624 5 7 -0.000000811 -0.000001805 0.000003078 6 7 0.000000268 0.000000173 -0.000001474 7 7 -0.000000691 -0.000000255 0.000003969 8 7 -0.000001142 -0.000002518 0.000005427 9 7 -0.000000403 0.000005179 0.000000579 10 6 0.000000056 -0.000000286 0.000000005 11 6 0.000000468 -0.000000698 -0.000001891 12 6 -0.000000256 -0.000001902 0.000001325 13 6 0.000000060 -0.000000296 -0.000000106 14 6 0.000000721 0.000001040 -0.000003237 15 6 0.000000555 -0.000001022 -0.000001794 16 6 0.000000156 -0.000001897 -0.000000651 17 6 -0.000000071 0.000001357 0.000000072 18 6 0.000000252 -0.000000664 -0.000001345 19 6 0.000000420 -0.000001894 -0.000000778 20 6 -0.000000071 0.000001417 -0.000000104 21 6 -0.000000775 -0.000003016 0.000003682 22 6 0.000000465 -0.000002472 -0.000001553 23 6 0.000000059 -0.000000249 -0.000000499 24 6 0.000000252 0.000000631 -0.000000925 25 6 -0.000001233 -0.000000673 0.000005168 26 6 0.000000271 -0.000000038 -0.000000901 27 6 0.000000024 0.000002522 -0.000000616 28 6 0.000000093 0.000001134 -0.000000578 29 6 -0.000000128 0.000003679 -0.000000081 30 6 -0.000000114 0.000003014 -0.000000233 31 6 -0.000000373 0.000004228 0.000000330 32 1 0.000000722 -0.000001929 -0.000002492 33 1 -0.000000322 -0.000001659 0.000001691 34 1 0.000000005 -0.000003287 0.000000717 35 1 0.000000510 0.000002242 -0.000002652 36 1 0.000000727 0.000001334 -0.000003303 37 1 0.000001040 0.000000741 -0.000004552 38 1 -0.000000514 0.000001449 0.000001922 39 1 -0.000000201 0.000002625 0.000000389 40 1 0.000000445 -0.000003179 -0.000001173 41 1 -0.000000171 0.000002701 0.000000101 42 1 -0.000000446 -0.000004356 0.000002968 43 1 0.000000562 -0.000003422 -0.000001670 44 1 -0.000001521 0.000000423 0.000006265 45 1 0.000000390 -0.000001483 -0.000001317 46 1 -0.000000043 0.000003011 -0.000000450 47 1 0.000000112 0.000000595 -0.000000596 48 1 -0.000000326 0.000005124 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001891 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 0.000000044 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= -2.00D-11 DEPred=-1.47D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.72325100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 1.06231 -0.00000 0.00000 -0.00000 -0.00000 1.06231 D12 3.13015 0.00000 0.00000 -0.00000 -0.00000 3.13015 D13 1.96866 -0.00000 0.00000 -0.00001 -0.00001 1.96865 D14 -2.23947 -0.00000 0.00000 -0.00001 -0.00001 -2.23947 D15 -0.17163 0.00000 0.00000 -0.00001 -0.00001 -0.17163 D16 -0.02124 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12625 0.00000 0.00000 0.00000 0.00000 3.12625 D18 -3.01556 0.00000 0.00000 0.00000 0.00000 -3.01556 D19 0.13193 0.00000 0.00000 0.00000 0.00000 0.13193 D20 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 0.00000 0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92047 0.00000 0.00000 -0.00000 -0.00000 -0.92047 D31 1.23290 0.00000 0.00000 -0.00000 -0.00000 1.23290 D32 -3.00053 -0.00000 0.00000 -0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 0.00000 -0.00000 -0.00000 -2.98168 D34 -0.82831 -0.00000 0.00000 -0.00001 -0.00001 -0.82831 D35 1.22144 -0.00000 0.00000 -0.00000 -0.00000 1.22144 D36 1.17438 -0.00000 0.00000 -0.00000 -0.00000 1.17438 D37 -2.95543 -0.00000 0.00000 -0.00000 -0.00000 -2.95544 D38 -0.90568 -0.00000 0.00000 -0.00000 -0.00000 -0.90569 D39 1.28834 -0.00000 0.00000 0.00000 0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 0.00000 0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 0.00000 0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 0.00000 0.00000 -2.94925 D43 1.25173 0.00000 0.00000 0.00000 0.00000 1.25173 D44 -0.85218 0.00000 0.00000 0.00000 0.00000 -0.85218 D45 -0.83376 0.00000 0.00000 0.00000 0.00000 -0.83375 D46 -2.91596 0.00000 0.00000 0.00000 0.00000 -2.91596 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03834 0.00000 0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 0.00000 0.00000 -0.00000 -0.00000 0.10362 D50 1.18571 -0.00000 0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 0.00000 -0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 0.00000 -0.00000 -0.00000 -0.93555 D53 2.20641 0.00000 0.00000 -0.00000 -0.00000 2.20641 D54 1.12704 0.00000 0.00000 0.00000 0.00000 1.12704 D55 -0.97208 -0.00000 0.00000 0.00000 0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 0.00000 0.00000 -3.06676 D57 -1.04040 0.00000 0.00000 0.00000 0.00000 -1.04040 D58 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D59 1.04899 0.00000 0.00000 0.00000 0.00000 1.04899 D60 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D61 1.07176 -0.00000 0.00000 0.00000 0.00000 1.07176 D62 -1.02292 0.00000 0.00000 0.00000 0.00000 -1.02292 D63 1.84716 -0.00000 0.00000 -0.00002 -0.00002 1.84714 D64 -1.28746 -0.00000 0.00000 -0.00002 -0.00002 -1.28748 D65 -2.27401 -0.00000 0.00000 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-0.00000 3.13578 D84 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13840 -0.00000 0.00000 -0.00001 -0.00001 -3.13841 D87 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.05884 -0.00000 0.00000 -0.00005 -0.00005 -3.05889 D90 0.08256 -0.00000 0.00000 -0.00005 -0.00005 0.08251 D91 0.08579 -0.00000 0.00000 -0.00005 -0.00005 0.08574 D92 -3.05600 -0.00000 0.00000 -0.00005 -0.00005 -3.05605 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.451599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570494 2.601823 2 9 0 -3.556458 -0.945764 1.733655 3 9 0 -6.924672 -0.955659 -1.506396 4 8 0 -0.782368 0.315557 -1.214377 5 7 0 -2.183199 1.986168 0.810107 6 7 0 1.563179 -1.044154 0.236812 7 7 0 -1.974630 2.727574 -0.298773 8 7 0 -3.796991 3.457327 0.804349 9 7 0 8.658712 0.774849 -1.744836 10 6 0 -1.502786 -0.184657 -0.115626 11 6 0 -0.864154 -1.546697 0.272599 12 6 0 -1.375824 0.813212 1.054999 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773669 -2.474240 -0.935800 15 6 0 0.491475 -1.365338 0.888590 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407583 -0.220030 -1.795905 18 6 0 2.655858 -0.935368 1.065365 19 6 0 -5.260857 -0.963161 0.138687 20 6 0 -4.734908 -0.405254 -2.157414 21 6 0 -3.278578 2.424586 1.443636 22 6 0 2.396178 -1.184051 2.385800 23 6 0 -5.638401 -0.773936 -1.178611 24 6 0 3.952389 -0.572936 0.483674 25 6 0 -2.967422 3.596912 -0.254021 26 6 0 5.120586 -0.540743 1.252545 27 6 0 4.028796 -0.250302 -0.875042 28 6 0 6.331271 -0.193760 0.685550 29 6 0 5.234921 0.097358 -1.453368 30 6 0 6.394925 0.127951 -0.674333 31 6 0 7.643816 0.485024 -1.264972 32 1 0 -1.519382 -1.987156 1.024909 33 1 0 -0.332477 1.112532 1.137392 34 1 0 -1.699295 0.378647 1.995724 35 1 0 -0.097707 -2.051116 -1.674386 36 1 0 -1.754207 -2.608768 -1.389378 37 1 0 -0.395085 -3.448610 -0.632406 38 1 0 -1.020622 1.253173 -1.304461 39 1 0 -2.679141 0.062834 -2.540883 40 1 0 -5.972219 -1.247835 0.898218 41 1 0 -5.068741 -0.268232 -3.174905 42 1 0 -3.646991 1.972231 2.349094 43 1 0 3.070682 -1.162159 3.224197 44 1 0 -3.088525 4.355635 -1.008765 45 1 0 5.089015 -0.794046 2.302684 46 1 0 3.126120 -0.275709 -1.466815 47 1 0 7.228941 -0.172630 1.286114 48 1 0 5.285626 0.346049 -2.503503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942332 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852511 7 N 5.854570 4.486241 6.287088 2.842120 1.350110 8 N 7.009101 4.506516 5.881869 4.799368 2.183728 9 N 9.329629 12.816816 15.680987 9.467118 11.204555 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544992 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804039 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310851 5.658356 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786236 3.394200 5.781241 4.212375 1.339189 22 C 1.710787 5.992992 10.103444 5.031228 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064235 5.107907 6.655900 25 C 6.973530 4.993368 6.160695 4.057590 2.083716 26 C 4.694501 8.699804 12.364147 6.454751 7.741208 27 C 4.962213 8.051400 10.994298 4.856196 6.813986 28 C 6.065377 9.971520 13.457530 7.380581 8.789982 29 C 6.276755 9.409228 12.205219 6.025985 7.982445 30 C 6.749416 10.294722 13.389481 7.200026 8.901727 31 C 8.172471 11.682682 14.641540 8.428039 10.155274 32 H 2.789562 2.395099 6.057116 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178962 36 H 4.821522 3.970772 5.429564 3.086547 5.112261 37 H 3.909516 4.675122 7.043733 3.828529 5.900425 38 H 5.132726 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936103 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647359 2.983564 5.846412 4.863020 2.123997 43 H 2.443170 6.796141 11.060211 6.060576 6.583545 44 H 7.927235 5.987042 6.570655 4.656487 3.121263 45 H 4.424295 8.665507 12.604121 6.933547 7.927324 46 H 4.889413 7.439680 10.073843 3.961010 6.203977 47 H 6.763422 10.822332 14.447699 8.406656 9.668266 48 H 7.096962 9.889628 12.319905 6.203493 8.333868 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588299 10.907437 12.993790 0.000000 10 C 3.203606 2.955887 4.401566 10.335909 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571691 2.419927 3.593915 10.417891 1.543447 13 C 4.634503 3.282763 4.147003 11.753358 1.526402 14 C 2.980104 5.376521 6.881286 10.009042 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503392 4.073999 4.243037 12.870097 2.558148 17 C 5.433193 3.603210 4.520610 12.107347 2.540244 18 C 1.375602 6.059656 7.810452 6.845168 4.387782 19 C 6.825221 4.961066 4.703905 14.153541 3.846275 20 C 6.768044 4.570371 4.956941 13.451837 3.829383 21 C 6.077104 2.197288 1.320604 12.465427 3.520353 22 C 2.309027 6.450713 7.899287 7.753629 4.738971 23 C 7.344331 5.143725 5.022600 14.391900 4.310510 24 C 2.447715 6.828993 8.740638 5.378871 5.501714 25 C 6.504365 1.320374 1.351967 12.056267 4.057656 26 C 3.733668 7.964331 9.783079 4.820105 6.772573 27 C 2.818810 6.726140 8.820987 4.821161 5.583854 28 C 4.864076 8.859519 10.766905 3.501709 7.874923 29 C 4.200173 7.760719 9.897582 3.502326 6.875012 30 C 5.054680 8.772031 10.823420 2.586346 7.923618 31 C 6.447316 9.923561 12.000364 1.159432 9.242824 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009294 2.714332 4.196647 9.447896 2.149972 34 H 3.970122 3.295145 3.911263 11.019848 2.194021 35 H 2.724921 5.315169 7.083204 9.201408 2.808496 36 H 4.012177 5.451105 6.766308 10.954638 2.749904 37 H 3.220520 6.383692 7.831297 10.052180 3.485320 38 H 3.785401 2.023709 4.124755 9.701146 1.926958 39 H 5.190212 3.553059 4.895176 11.388045 2.706831 40 H 7.567110 5.763452 5.184494 15.004703 4.704684 41 H 7.498282 5.178852 5.597464 13.841101 4.699171 42 H 6.380139 3.221573 2.148080 13.023990 3.914668 43 H 3.348277 7.279871 8.623240 7.724595 5.746873 44 H 7.235160 2.096529 2.143890 12.302902 4.891474 45 H 4.094130 8.310503 9.963950 5.620194 7.047795 46 H 2.436317 6.033381 8.186772 5.638310 4.822943 47 H 5.827646 9.778997 11.618084 3.482617 8.843534 48 H 4.826863 7.952598 10.154599 3.483841 7.215688 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535131 6.990657 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638942 8.275038 6.577955 4.716045 27 C 5.190248 5.836612 7.009418 5.292755 4.106865 28 C 7.333151 7.781375 9.375356 7.636067 5.959617 29 C 6.548328 7.106779 8.274732 6.556229 5.488581 30 C 7.509684 7.990289 9.379768 7.630760 6.286761 31 C 8.881304 9.319006 10.677040 8.928586 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756029 6.230378 5.513560 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334662 6.777473 8.535783 6.905207 4.843904 46 H 4.534673 5.273784 6.173956 4.508200 3.698186 47 H 8.271243 8.664138 10.352612 8.618357 6.853760 48 H 7.007784 7.566776 8.529128 6.864895 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408039 4.183929 6.830074 4.136321 4.805877 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524540 4.140071 7.341909 5.119406 4.771189 26 C 9.088657 9.062315 2.503128 10.449567 10.429618 27 C 8.083615 7.493239 2.473753 9.371950 8.858386 28 C 10.279479 10.050054 3.768673 11.630496 11.427489 29 C 9.398932 8.655111 3.749947 10.668678 10.007287 30 C 10.423457 9.872597 4.258852 11.734938 11.240864 31 C 11.765866 11.086586 5.685746 13.061319 12.442743 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623428 5.440114 5.704456 34 H 2.948088 4.201561 4.643227 4.234827 5.203654 35 H 4.563076 3.784563 4.041441 5.579336 4.944271 36 H 3.389058 2.933426 5.317396 4.164084 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348684 4.695140 7.058895 4.013351 5.210049 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392496 4.653826 8.080511 5.858776 5.166821 45 H 9.207566 9.450931 2.733346 10.575033 10.795976 46 H 7.326678 6.542223 2.658615 8.566890 7.892368 47 H 11.205721 11.074147 4.641507 12.567282 12.451735 48 H 9.739396 8.740310 4.614599 10.950959 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761879 8.799300 0.000000 24 C 7.886289 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205123 8.112682 0.000000 26 C 8.909301 3.020018 11.032710 1.398887 9.209007 27 C 8.119668 3.764361 9.686126 1.398585 8.008358 28 C 9.988975 4.399600 12.127850 2.417356 10.085518 29 C 9.289150 4.943650 10.911635 2.417915 8.997986 30 C 10.165481 5.203435 12.077609 2.792527 9.993193 31 C 11.419157 6.606939 13.342028 4.219440 11.104244 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778674 6.088962 4.650616 3.879576 34 H 2.642878 4.400805 5.188585 5.927338 4.126345 35 H 6.314421 4.843178 5.707563 4.821360 6.492528 36 H 5.973637 5.788565 4.300929 6.341779 6.424281 37 H 6.864323 4.693500 5.911395 5.330634 7.509959 38 H 3.744678 5.588615 5.044689 5.591327 3.222820 39 H 4.670502 7.182325 3.363508 7.316375 4.219306 40 H 4.586922 8.499826 2.156208 9.956162 5.816186 41 H 5.637985 9.353351 2.136689 9.739549 5.280761 42 H 1.077129 6.817870 4.894062 8.228502 3.142866 43 H 7.506547 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502539 5.730900 8.723110 1.077017 45 H 9.006341 2.722202 11.278176 2.156295 9.524885 46 H 7.535416 4.024990 8.783400 2.139035 7.321156 47 H 10.824893 5.058446 13.115065 3.397051 10.979404 48 H 9.656388 5.881785 11.060926 3.397835 9.151016 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699340 4.992786 6.805593 6.224029 7.036312 34 H 6.921587 6.438004 8.156849 7.749755 8.526925 35 H 6.170796 4.572735 7.095831 5.753409 6.921178 36 H 7.649788 6.266580 8.689795 7.495007 8.626081 37 H 6.513935 5.464317 7.587813 6.704091 7.674489 38 H 6.889910 5.285969 7.752683 6.363168 7.526854 39 H 8.694259 6.918779 9.574092 7.988509 9.264283 40 H 11.120964 10.205872 12.350391 11.529939 12.542406 41 H 11.113008 9.383755 12.036151 10.452885 11.739909 42 H 9.186286 8.616984 10.345269 9.841861 10.648125 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822298 8.478726 10.597181 9.360040 10.388502 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353823 3.321063 0.000000 34 H 9.896321 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515151 1.770931 37 H 8.972042 2.479231 4.892865 4.822441 1.768374 38 H 8.698511 4.021748 2.540861 3.480893 3.450643 39 H 10.410074 4.273450 4.487583 4.651950 3.447231 40 H 13.895272 4.515574 6.118433 4.701898 6.463238 41 H 12.877280 5.761171 6.552451 6.205403 5.490119 42 H 11.948036 4.685822 3.632259 2.541240 6.706200 43 H 6.616600 5.156178 4.594613 5.160999 5.901276 44 H 11.411854 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863917 6.895693 6.655779 46 H 4.585742 5.542421 4.546538 5.975114 3.686220 47 H 2.666959 8.938338 7.671298 8.973341 8.122379 48 H 2.667270 8.012594 6.738449 8.308624 5.950975 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208410 6.989260 4.556679 5.338015 4.228540 43 H 6.830616 5.666815 6.563639 8.233908 9.337643 44 H 7.101280 8.264533 3.740178 4.576365 6.584159 45 H 7.984624 6.762899 7.384461 9.194489 11.159271 46 H 5.409875 4.812735 4.422591 5.913484 9.450830 47 H 9.684523 8.516956 8.763521 10.624098 13.250553 48 H 7.715664 7.083143 6.483005 7.969889 11.868077 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.392200 7.464405 0.000000 44 H 5.476638 4.155445 9.289772 0.000000 45 H 11.552509 9.163637 2.249080 10.215531 0.000000 46 H 8.370984 8.092554 4.774355 7.764082 4.281443 47 H 13.082157 11.136259 4.693234 11.498773 2.449256 48 H 10.394279 10.294844 6.323545 9.404118 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251067136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852858159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000612 -0.000003292 -0.000002149 2 9 0.000000424 -0.000003553 -0.000000874 3 9 0.000000122 -0.000000201 -0.000000698 4 8 -0.000000118 0.000001363 0.000000632 5 7 -0.000000412 -0.000001847 0.000002933 6 7 0.000000381 0.000000191 -0.000001329 7 7 -0.000001213 -0.000000230 0.000004061 8 7 -0.000001064 -0.000002162 0.000004832 9 7 -0.000000406 0.000005238 0.000000597 10 6 -0.000000016 -0.000000384 -0.000000033 11 6 0.000000515 -0.000000613 -0.000001943 12 6 -0.000000192 -0.000001887 0.000001370 13 6 0.000000059 -0.000000312 -0.000000288 14 6 0.000000694 0.000001009 -0.000003162 15 6 0.000000392 -0.000001108 -0.000001745 16 6 0.000000342 -0.000001892 -0.000000625 17 6 -0.000000106 0.000001336 0.000000077 18 6 0.000000448 -0.000000530 -0.000001311 19 6 0.000000163 -0.000001920 -0.000000845 20 6 -0.000000032 0.000001403 -0.000000064 21 6 -0.000000663 -0.000003085 0.000003706 22 6 0.000000581 -0.000002515 -0.000001766 23 6 0.000000214 -0.000000200 -0.000000560 24 6 0.000000120 0.000000608 -0.000000923 25 6 -0.000001205 -0.000000558 0.000005389 26 6 0.000000192 -0.000000069 -0.000001030 27 6 -0.000000048 0.000002494 -0.000000365 28 6 0.000000066 0.000001102 -0.000000568 29 6 -0.000000210 0.000003706 -0.000000115 30 6 -0.000000123 0.000002992 -0.000000042 31 6 -0.000000194 0.000004204 0.000000201 32 1 0.000000653 -0.000001875 -0.000002468 33 1 -0.000000308 -0.000001681 0.000001681 34 1 -0.000000035 -0.000003301 0.000000833 35 1 0.000000528 0.000002276 -0.000002681 36 1 0.000000712 0.000001323 -0.000003324 37 1 0.000001052 0.000000727 -0.000004567 38 1 -0.000000549 0.000001450 0.000001933 39 1 -0.000000264 0.000002582 0.000000436 40 1 0.000000428 -0.000003180 -0.000001131 41 1 -0.000000166 0.000002689 0.000000152 42 1 -0.000000574 -0.000004467 0.000003229 43 1 0.000000583 -0.000003420 -0.000001672 44 1 -0.000001522 0.000000319 0.000006381 45 1 0.000000387 -0.000001522 -0.000001300 46 1 -0.000000047 0.000003038 -0.000000470 47 1 0.000000115 0.000000580 -0.000000621 48 1 -0.000000318 0.000005172 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000046 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= 1.86D-11 DEPred=-1.45D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.19905720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 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0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.755885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570527 2.601825 2 9 0 -3.556453 -0.945738 1.733665 3 9 0 -6.924680 -0.955650 -1.506373 4 8 0 -0.782365 0.315525 -1.214393 5 7 0 -2.183173 1.986171 0.810079 6 7 0 1.563171 -1.044161 0.236819 7 7 0 -1.974605 2.727561 -0.298811 8 7 0 -3.796947 3.457350 0.804319 9 7 0 8.658685 0.774920 -1.744821 10 6 0 -1.502783 -0.184672 -0.115634 11 6 0 -0.864160 -1.546711 0.272605 12 6 0 -1.375807 0.813210 1.054981 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773679 -2.474267 -0.935785 15 6 0 0.491470 -1.365355 0.888596 16 6 0 -3.929329 -0.768447 0.445793 17 6 0 -3.407586 -0.220053 -1.795906 18 6 0 2.655852 -0.935382 1.065370 19 6 0 -5.260859 -0.963142 0.138704 20 6 0 -4.734914 -0.405272 -2.157407 21 6 0 -3.278541 2.424610 1.443614 22 6 0 2.396175 -1.184079 2.385803 23 6 0 -5.638406 -0.773933 -1.178595 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967386 3.596913 -0.254060 26 6 0 5.120588 -0.540805 1.252536 27 6 0 4.028769 -0.250225 -0.875017 28 6 0 6.331269 -0.193804 0.685543 29 6 0 5.234890 0.097453 -1.453341 30 6 0 6.394906 0.127987 -0.674322 31 6 0 7.643793 0.485079 -1.264959 32 1 0 -1.519391 -1.987159 1.024919 33 1 0 -0.332457 1.112520 1.137365 34 1 0 -1.699278 0.378658 1.995712 35 1 0 -0.097714 -2.051153 -1.674375 36 1 0 -1.754218 -2.608793 -1.389363 37 1 0 -0.395101 -3.448637 -0.632382 38 1 0 -1.020615 1.253141 -1.304488 39 1 0 -2.679146 0.062794 -2.540890 40 1 0 -5.972220 -1.247800 0.898241 41 1 0 -5.068750 -0.268262 -3.174899 42 1 0 -3.646952 1.972269 2.349079 43 1 0 3.070681 -1.162190 3.224200 44 1 0 -3.088485 4.355629 -1.008811 45 1 0 5.089029 -0.794173 2.302659 46 1 0 3.126084 -0.275586 -1.466778 47 1 0 7.228949 -0.172723 1.286094 48 1 0 5.285583 0.346206 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942351 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075110 4.852487 7 N 5.854592 4.486238 6.287089 2.842120 1.350110 8 N 7.009119 4.506519 5.881886 4.799372 2.183729 9 N 9.329629 12.816790 15.680975 9.467091 11.204486 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148034 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310849 5.658339 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786253 3.394202 5.781255 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031237 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621286 11.064230 5.107897 6.655866 25 C 6.973551 4.993368 6.160706 4.057593 2.083716 26 C 4.694502 8.699798 12.364148 6.454757 7.741207 27 C 4.962210 8.051370 10.994284 4.856157 6.813900 28 C 6.065377 9.971509 13.457529 7.380580 8.789966 29 C 6.276753 9.409196 12.205203 6.025945 7.982354 30 C 6.749415 10.294699 13.389472 7.200005 8.901670 31 C 8.172471 11.682657 14.641529 8.428015 10.155211 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240590 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979915 6.916344 2.506291 5.178961 36 H 4.821515 3.970782 5.429572 3.086543 5.112264 37 H 3.909499 4.675128 7.043737 3.828527 5.900426 38 H 5.132745 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895428 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647372 2.983570 5.846428 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060587 6.583550 44 H 7.927257 5.987041 6.570665 4.656490 3.121264 45 H 4.424297 8.665512 12.604127 6.933568 7.927360 46 H 4.889409 7.439640 10.073823 3.960944 6.203856 47 H 6.763424 10.822327 14.447701 8.406663 9.668270 48 H 7.096959 9.889589 12.319884 6.203437 8.333748 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907365 12.993703 0.000000 10 C 3.203596 2.955887 4.401571 10.335884 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571668 2.419928 3.593915 10.417840 1.543447 13 C 4.634497 3.282764 4.147014 11.753338 1.526402 14 C 2.980113 5.376521 6.881293 10.009058 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073998 4.243045 12.870076 2.558147 17 C 5.433190 3.603215 4.520627 12.107331 2.540244 18 C 1.375602 6.059643 7.810432 6.845167 4.387776 19 C 6.825216 4.961066 4.703917 14.153523 3.846275 20 C 6.768041 4.570375 4.956961 13.451824 3.829383 21 C 6.077080 2.197288 1.320604 12.465350 3.520357 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022617 14.391886 4.310510 24 C 2.447714 6.828962 8.740599 5.378871 5.501702 25 C 6.504343 1.320374 1.351967 12.056182 4.057660 26 C 3.733666 7.964337 9.783076 4.820105 6.772574 27 C 2.818810 6.726048 8.820891 4.821162 5.583819 28 C 4.864074 8.859507 10.766884 3.501709 7.874918 29 C 4.200172 7.760621 9.897476 3.502326 6.874976 30 C 5.054678 8.771974 10.823351 2.586346 7.923597 31 C 6.447315 9.923494 12.000285 1.159432 9.242801 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009264 2.714334 4.196646 9.447836 2.149971 34 H 3.970100 3.295146 3.911263 11.019801 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451106 6.766320 10.954652 2.749904 37 H 3.220535 6.383692 7.831304 10.052214 3.485320 38 H 3.785390 2.023709 4.124758 9.701104 1.926957 39 H 5.190209 3.553066 4.895193 11.388031 2.706832 40 H 7.567105 5.763450 5.184503 15.004684 4.704684 41 H 7.498281 5.178858 5.597485 13.841091 4.699171 42 H 6.380116 3.221573 2.148081 13.023915 3.914673 43 H 3.348277 7.279882 8.623241 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302812 4.891477 45 H 4.094126 8.310547 9.963988 5.620195 7.047810 46 H 2.436318 6.033247 8.186639 5.638310 4.822890 47 H 5.827643 9.779007 11.618086 3.482617 8.843536 48 H 4.826863 7.952463 10.154457 3.483841 7.215641 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535102 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577948 4.716044 27 C 5.190248 5.836543 7.009391 5.292784 4.106864 28 C 7.333149 7.781361 9.375352 7.636066 5.959615 29 C 6.548327 7.106709 8.274704 6.556258 5.488580 30 C 7.509682 7.990245 9.379751 7.630774 6.286759 31 C 8.881302 9.318958 10.677021 8.928601 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647362 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756040 6.230386 5.513554 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334659 6.777500 8.535795 6.905186 4.843901 46 H 4.534673 5.273687 6.173916 4.508248 3.698185 47 H 8.271241 8.664140 10.352614 8.618348 6.853759 48 H 7.007783 7.566686 8.529090 6.864935 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183943 6.830053 4.136331 4.805893 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140084 7.341892 5.119412 4.771203 26 C 9.088655 9.062319 2.503127 10.449566 10.429622 27 C 8.083590 7.493219 2.473752 9.371930 8.858370 28 C 10.279473 10.050053 3.768673 11.630491 11.427489 29 C 9.398905 8.655089 3.749946 10.668656 10.007270 30 C 10.423439 9.872585 4.258851 11.734924 11.240855 31 C 11.765846 11.086572 5.685745 13.061303 12.442732 32 H 2.761964 3.826878 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643209 4.234827 5.203655 35 H 4.563082 3.784567 4.041445 5.579344 4.944276 36 H 3.389068 2.933425 5.317400 4.164095 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695154 7.058872 4.013364 5.210066 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392500 4.653838 8.080497 5.858782 5.166835 45 H 9.207573 9.450943 2.733346 10.575038 10.795986 46 H 7.326643 6.542190 2.658613 8.566861 7.892343 47 H 11.205720 11.074152 4.641507 12.567282 12.451739 48 H 9.739361 8.740279 4.614599 10.950930 10.054593 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886251 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112647 0.000000 26 C 8.909296 3.020020 11.032711 1.398886 9.209009 27 C 8.119580 3.764359 9.686109 1.398585 8.008261 28 C 9.988954 4.399601 12.127847 2.417355 10.085502 29 C 9.289054 4.943648 10.911617 2.417915 8.997879 30 C 10.165418 5.203435 12.077598 2.792526 9.993127 31 C 11.419086 6.606939 13.342015 4.219440 11.104167 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650579 3.879577 34 H 2.642877 4.400802 5.188586 5.927309 4.126346 35 H 6.314425 4.843176 5.707570 4.821367 6.492531 36 H 5.973647 5.788563 4.300937 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330650 7.509963 38 H 3.744681 5.588626 5.044688 5.591312 3.222822 39 H 4.670516 7.182332 3.363508 7.316372 4.219321 40 H 4.586930 8.499820 2.156208 9.956152 5.816190 41 H 5.638001 9.353354 2.136689 9.739548 5.280777 42 H 1.077129 6.817864 4.894078 8.228463 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502545 5.730910 8.723076 1.077017 45 H 9.006373 2.722206 11.278183 2.156294 9.524929 46 H 7.535294 4.024986 8.783376 2.139035 7.321018 47 H 10.824893 5.058449 13.115067 3.397051 10.979411 48 H 9.656262 5.881783 11.060901 3.397835 9.150869 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699338 4.992700 6.805576 6.223944 7.036259 34 H 6.921582 6.437943 8.156834 7.749693 8.526883 35 H 6.170789 4.572765 7.095829 5.753437 6.921191 36 H 7.649782 6.266605 8.689793 7.495032 8.626093 37 H 6.513926 5.464370 7.587814 6.704143 7.674516 38 H 6.889919 5.285909 7.752681 6.363106 7.526821 39 H 8.694266 6.918760 9.574094 7.988487 9.264272 40 H 11.120960 10.205851 12.350384 11.529916 12.542391 41 H 11.113013 9.383743 12.036153 10.452871 11.739902 42 H 9.186278 8.616900 10.345246 9.841771 10.648063 43 H 2.911305 4.307342 4.244288 5.305648 5.283323 44 H 9.822303 8.478626 10.597167 9.359928 10.388434 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353766 3.321064 0.000000 34 H 9.896276 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972073 2.479232 4.892860 4.822441 1.768374 38 H 8.698473 4.021748 2.540862 3.480894 3.450641 39 H 10.410061 4.273445 4.487586 4.651953 3.447232 40 H 13.895255 4.515571 6.118432 4.701897 6.463246 41 H 12.877272 5.761165 6.552453 6.205405 5.490125 42 H 11.947967 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594620 5.160999 5.901273 44 H 11.411773 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863950 6.895714 6.655758 46 H 4.585742 5.542425 4.546417 5.975031 3.686273 47 H 2.666960 8.938336 7.671300 8.973340 8.122369 48 H 2.667270 8.012598 6.738341 8.308544 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052685 4.603196 2.386701 0.000000 40 H 4.987683 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338028 4.228551 43 H 6.830613 5.666808 6.563653 8.233915 9.337637 44 H 7.101286 8.264537 3.740180 4.576380 6.584162 45 H 7.984605 6.762864 7.384494 9.194504 11.159275 46 H 5.409916 4.812818 4.422494 5.913451 9.450802 47 H 9.684514 8.516943 8.763533 10.624106 13.250551 48 H 7.715700 7.083216 6.482916 7.969857 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128280 0.000000 43 H 10.392204 7.464399 0.000000 44 H 5.476655 4.155445 9.289781 0.000000 45 H 11.552519 9.163663 2.249090 10.215579 0.000000 46 H 8.370963 8.092443 4.774349 7.763940 4.281442 47 H 13.082163 11.136254 4.693239 11.498783 2.449257 48 H 10.394258 10.294728 6.323541 9.403961 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258847877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860638987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 794. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000718 -0.000003367 -0.000001976 2 9 0.000000369 -0.000003521 -0.000000942 3 9 0.000000228 -0.000000188 -0.000000669 4 8 -0.000000337 0.000001449 0.000000616 5 7 -0.000000829 -0.000001807 0.000003077 6 7 0.000000264 0.000000170 -0.000001484 7 7 -0.000000655 -0.000000241 0.000003976 8 7 -0.000001141 -0.000002518 0.000005463 9 7 -0.000000401 0.000005176 0.000000578 10 6 0.000000061 -0.000000278 0.000000013 11 6 0.000000466 -0.000000707 -0.000001891 12 6 -0.000000261 -0.000001905 0.000001323 13 6 0.000000068 -0.000000294 -0.000000101 14 6 0.000000722 0.000001044 -0.000003240 15 6 0.000000556 -0.000001010 -0.000001795 16 6 0.000000153 -0.000001895 -0.000000652 17 6 -0.000000070 0.000001358 0.000000072 18 6 0.000000248 -0.000000674 -0.000001347 19 6 0.000000426 -0.000001894 -0.000000776 20 6 -0.000000070 0.000001418 -0.000000106 21 6 -0.000000789 -0.000003012 0.000003674 22 6 0.000000456 -0.000002463 -0.000001541 23 6 0.000000052 -0.000000253 -0.000000498 24 6 0.000000257 0.000000632 -0.000000925 25 6 -0.000001243 -0.000000704 0.000005152 26 6 0.000000276 -0.000000035 -0.000000896 27 6 0.000000027 0.000002522 -0.000000625 28 6 0.000000095 0.000001137 -0.000000587 29 6 -0.000000116 0.000003679 -0.000000076 30 6 -0.000000112 0.000003016 -0.000000240 31 6 -0.000000393 0.000004227 0.000000341 32 1 0.000000725 -0.000001933 -0.000002491 33 1 -0.000000322 -0.000001660 0.000001691 34 1 0.000000004 -0.000003283 0.000000714 35 1 0.000000508 0.000002240 -0.000002651 36 1 0.000000728 0.000001334 -0.000003302 37 1 0.000001040 0.000000741 -0.000004552 38 1 -0.000000514 0.000001450 0.000001919 39 1 -0.000000197 0.000002629 0.000000387 40 1 0.000000445 -0.000003179 -0.000001174 41 1 -0.000000171 0.000002702 0.000000100 42 1 -0.000000442 -0.000004353 0.000002960 43 1 0.000000561 -0.000003422 -0.000001670 44 1 -0.000001521 0.000000427 0.000006261 45 1 0.000000390 -0.000001481 -0.000001318 46 1 -0.000000044 0.000003010 -0.000000450 47 1 0.000000111 0.000000595 -0.000000595 48 1 -0.000000327 0.000005121 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001891 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 0.000000048 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= -2.18D-11 DEPred=-1.76D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.47642844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000046 0.000004 NO Predicted change in Energy=-1.836177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570493 2.601823 2 9 0 -3.556458 -0.945765 1.733655 3 9 0 -6.924671 -0.955660 -1.506397 4 8 0 -0.782368 0.315558 -1.214376 5 7 0 -2.183200 1.986168 0.810108 6 7 0 1.563179 -1.044154 0.236812 7 7 0 -1.974631 2.727574 -0.298772 8 7 0 -3.796993 3.457326 0.804349 9 7 0 8.658712 0.774846 -1.744837 10 6 0 -1.502786 -0.184657 -0.115626 11 6 0 -0.864154 -1.546696 0.272600 12 6 0 -1.375825 0.813213 1.055000 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773668 -2.474239 -0.935799 15 6 0 0.491476 -1.365337 0.888590 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407582 -0.220029 -1.795905 18 6 0 2.655858 -0.935367 1.065365 19 6 0 -5.260856 -0.963162 0.138686 20 6 0 -4.734908 -0.405254 -2.157415 21 6 0 -3.278580 2.424585 1.443636 22 6 0 2.396178 -1.184050 2.385800 23 6 0 -5.638400 -0.773936 -1.178612 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967424 3.596912 -0.254020 26 6 0 5.120586 -0.540743 1.252545 27 6 0 4.028796 -0.250303 -0.875043 28 6 0 6.331271 -0.193760 0.685550 29 6 0 5.234922 0.097356 -1.453368 30 6 0 6.394926 0.127950 -0.674334 31 6 0 7.643816 0.485023 -1.264973 32 1 0 -1.519381 -1.987156 1.024909 33 1 0 -0.332478 1.112532 1.137393 34 1 0 -1.699296 0.378647 1.995725 35 1 0 -0.097707 -2.051114 -1.674386 36 1 0 -1.754206 -2.608767 -1.389378 37 1 0 -0.395084 -3.448609 -0.632407 38 1 0 -1.020623 1.253174 -1.304460 39 1 0 -2.679141 0.062836 -2.540883 40 1 0 -5.972219 -1.247836 0.898217 41 1 0 -5.068740 -0.268231 -3.174906 42 1 0 -3.646993 1.972229 2.349094 43 1 0 3.070683 -1.162158 3.224197 44 1 0 -3.088526 4.355635 -1.008764 45 1 0 5.089015 -0.794045 2.302684 46 1 0 3.126121 -0.275711 -1.466816 47 1 0 7.228942 -0.172630 1.286114 48 1 0 5.285627 0.346046 -2.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942331 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852512 7 N 5.854570 4.486241 6.287088 2.842120 1.350110 8 N 7.009101 4.506515 5.881867 4.799368 2.183729 9 N 9.329629 12.816817 15.680987 9.467118 11.204557 10 C 3.788355 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248167 9.919723 4.310851 5.658357 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786236 3.394199 5.781240 4.212375 1.339189 22 C 1.710787 5.992992 10.103445 5.031227 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107907 6.655902 25 C 6.973530 4.993368 6.160695 4.057590 2.083716 26 C 4.694501 8.699805 12.364147 6.454751 7.741209 27 C 4.962213 8.051401 10.994298 4.856197 6.813988 28 C 6.065377 9.971521 13.457530 7.380581 8.789984 29 C 6.276755 9.409229 12.205219 6.025986 7.982447 30 C 6.749416 10.294723 13.389481 7.200027 8.901729 31 C 8.172471 11.682683 14.641539 8.428040 10.155276 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240566 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178962 36 H 4.821523 3.970771 5.429564 3.086547 5.112260 37 H 3.909517 4.675122 7.043732 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936103 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411930 42 H 5.647359 2.983564 5.846410 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060576 6.583545 44 H 7.927235 5.987042 6.570655 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933547 7.927325 46 H 4.889413 7.439681 10.073843 3.961011 6.203980 47 H 6.763422 10.822333 14.447699 8.406656 9.668268 48 H 7.096962 9.889629 12.319904 6.203494 8.333870 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588299 10.907440 12.993793 0.000000 10 C 3.203606 2.955887 4.401566 10.335910 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571692 2.419927 3.593915 10.417893 1.543447 13 C 4.634504 3.282763 4.147002 11.753358 1.526402 14 C 2.980104 5.376521 6.881285 10.009041 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525775 16 C 5.503393 4.073999 4.243036 12.870098 2.558148 17 C 5.433193 3.603210 4.520609 12.107347 2.540244 18 C 1.375602 6.059657 7.810454 6.845168 4.387782 19 C 6.825222 4.961066 4.703904 14.153541 3.846275 20 C 6.768044 4.570371 4.956940 13.451837 3.829383 21 C 6.077105 2.197288 1.320604 12.465430 3.520353 22 C 2.309027 6.450713 7.899287 7.753629 4.738971 23 C 7.344331 5.143725 5.022599 14.391900 4.310510 24 C 2.447715 6.828994 8.740640 5.378871 5.501714 25 C 6.504365 1.320374 1.351967 12.056269 4.057656 26 C 3.733668 7.964332 9.783080 4.820105 6.772573 27 C 2.818810 6.726142 8.820990 4.821161 5.583855 28 C 4.864076 8.859520 10.766907 3.501709 7.874924 29 C 4.200173 7.760721 9.897585 3.502326 6.875013 30 C 5.054680 8.772033 10.823422 2.586346 7.923619 31 C 6.447316 9.923563 12.000367 1.159432 9.242825 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009295 2.714332 4.196647 9.447899 2.149972 34 H 3.970123 3.295145 3.911263 11.019850 2.194021 35 H 2.724920 5.315169 7.083204 9.201407 2.808496 36 H 4.012176 5.451105 6.766307 10.954637 2.749904 37 H 3.220519 6.383692 7.831297 10.052179 3.485320 38 H 3.785402 2.023709 4.124755 9.701147 1.926958 39 H 5.190211 3.553059 4.895175 11.388045 2.706831 40 H 7.567111 5.763452 5.184493 15.004703 4.704684 41 H 7.498282 5.178852 5.597462 13.841100 4.699171 42 H 6.380141 3.221573 2.148080 13.023993 3.914667 43 H 3.348277 7.279871 8.623240 7.724595 5.746873 44 H 7.235160 2.096529 2.143890 12.302905 4.891474 45 H 4.094130 8.310503 9.963951 5.620194 7.047795 46 H 2.436317 6.033383 8.186774 5.638310 4.822944 47 H 5.827646 9.778998 11.618086 3.482617 8.843534 48 H 4.826863 7.952601 10.154603 3.483841 7.215689 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394554 5.859306 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994562 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535132 6.990658 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638943 8.275038 6.577955 4.716045 27 C 5.190248 5.836614 7.009418 5.292754 4.106865 28 C 7.333151 7.781376 9.375356 7.636067 5.959617 29 C 6.548328 7.106781 8.274732 6.556228 5.488581 30 C 7.509684 7.990290 9.379768 7.630759 6.286761 31 C 8.881304 9.319008 10.677040 8.928585 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777473 8.535784 6.905207 4.843904 46 H 4.534673 5.273787 6.173956 4.508199 3.698186 47 H 8.271243 8.664139 10.352612 8.618356 6.853760 48 H 7.007783 7.566779 8.529128 6.864893 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183928 6.830075 4.136320 4.805876 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140070 7.341909 5.119406 4.771188 26 C 9.088657 9.062315 2.503128 10.449568 10.429618 27 C 8.083616 7.493239 2.473753 9.371951 8.858386 28 C 10.279479 10.050053 3.768673 11.630497 11.427488 29 C 9.398932 8.655111 3.749947 10.668678 10.007287 30 C 10.423457 9.872597 4.258852 11.734938 11.240864 31 C 11.765867 11.086586 5.685746 13.061320 12.442743 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623429 5.440114 5.704456 34 H 2.948088 4.201561 4.643228 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579336 4.944270 36 H 3.389058 2.933426 5.317396 4.164084 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348683 4.695139 7.058896 4.013349 5.210048 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392496 4.653825 8.080512 5.858776 5.166820 45 H 9.207566 9.450931 2.733346 10.575033 10.795976 46 H 7.326679 6.542223 2.658615 8.566891 7.892368 47 H 11.205721 11.074147 4.641507 12.567282 12.451735 48 H 9.739397 8.740310 4.614599 10.950959 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761878 8.799300 0.000000 24 C 7.886291 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112684 0.000000 26 C 8.909303 3.020018 11.032710 1.398887 9.209008 27 C 8.119671 3.764361 9.686126 1.398585 8.008360 28 C 9.988977 4.399600 12.127850 2.417356 10.085520 29 C 9.289152 4.943650 10.911635 2.417915 8.997989 30 C 10.165483 5.203435 12.077609 2.792527 9.993195 31 C 11.419160 6.606939 13.342028 4.219440 11.104247 32 H 4.767973 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650617 3.879576 34 H 2.642878 4.400805 5.188584 5.927339 4.126345 35 H 6.314421 4.843178 5.707562 4.821359 6.492528 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693500 5.911394 5.330633 7.509958 38 H 3.744678 5.588614 5.044689 5.591328 3.222820 39 H 4.670501 7.182325 3.363508 7.316374 4.219306 40 H 4.586922 8.499826 2.156208 9.956163 5.816186 41 H 5.637984 9.353351 2.136689 9.739549 5.280760 42 H 1.077129 6.817871 4.894061 8.228504 3.142866 43 H 7.506548 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502539 5.730900 8.723112 1.077017 45 H 9.006342 2.722202 11.278177 2.156295 9.524885 46 H 7.535418 4.024990 8.783401 2.139035 7.321159 47 H 10.824895 5.058446 13.115065 3.397051 10.979405 48 H 9.656391 5.881785 11.060926 3.397835 9.151019 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699341 4.992788 6.805594 6.224032 7.036314 34 H 6.921588 6.438006 8.156850 7.749757 8.526927 35 H 6.170796 4.572734 7.095831 5.753408 6.921177 36 H 7.649788 6.266579 8.689795 7.495006 8.626080 37 H 6.513935 5.464316 7.587813 6.704089 7.674488 38 H 6.889910 5.285970 7.752683 6.363169 7.526855 39 H 8.694259 6.918779 9.574092 7.988509 9.264282 40 H 11.120964 10.205872 12.350391 11.529939 12.542407 41 H 11.113008 9.383755 12.036150 10.452885 11.739908 42 H 9.186288 8.616986 10.345272 9.841864 10.648127 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822299 8.478728 10.597183 9.360043 10.388505 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353826 3.321063 0.000000 34 H 9.896323 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972041 2.479231 4.892865 4.822441 1.768374 38 H 8.698512 4.021748 2.540861 3.480893 3.450643 39 H 10.410074 4.273450 4.487583 4.651950 3.447231 40 H 13.895272 4.515574 6.118433 4.701898 6.463237 41 H 12.877279 5.761172 6.552451 6.205403 5.490119 42 H 11.948039 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156178 4.594613 5.161000 5.901276 44 H 11.411856 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863917 6.895694 6.655779 46 H 4.585742 5.542421 4.546541 5.975116 3.686218 47 H 2.666959 8.938338 7.671299 8.973342 8.122379 48 H 2.667270 8.012594 6.738452 8.308626 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987670 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989259 4.556679 5.338013 4.228539 43 H 6.830616 5.666815 6.563638 8.233907 9.337644 44 H 7.101280 8.264533 3.740178 4.576364 6.584159 45 H 7.984624 6.762899 7.384461 9.194489 11.159272 46 H 5.409875 4.812734 4.422593 5.913484 9.450830 47 H 9.684522 8.516955 8.763521 10.624098 13.250554 48 H 7.715663 7.083141 6.483006 7.969889 11.868077 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392200 7.464406 0.000000 44 H 5.476637 4.155445 9.289772 0.000000 45 H 11.552509 9.163638 2.249080 10.215531 0.000000 46 H 8.370984 8.092557 4.774355 7.764085 4.281443 47 H 13.082156 11.136261 4.693234 11.498774 2.449256 48 H 10.394279 10.294847 6.323545 9.404121 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250898179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852689194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2762 2583. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000604 -0.000003282 -0.000002159 2 9 0.000000424 -0.000003555 -0.000000875 3 9 0.000000116 -0.000000202 -0.000000701 4 8 -0.000000101 0.000001361 0.000000638 5 7 -0.000000400 -0.000001842 0.000002939 6 7 0.000000385 0.000000193 -0.000001320 7 7 -0.000001248 -0.000000242 0.000004050 8 7 -0.000001064 -0.000002163 0.000004799 9 7 -0.000000410 0.000005240 0.000000600 10 6 -0.000000021 -0.000000394 -0.000000040 11 6 0.000000516 -0.000000605 -0.000001947 12 6 -0.000000185 -0.000001886 0.000001373 13 6 0.000000052 -0.000000314 -0.000000292 14 6 0.000000693 0.000001005 -0.000003157 15 6 0.000000392 -0.000001119 -0.000001743 16 6 0.000000347 -0.000001894 -0.000000624 17 6 -0.000000107 0.000001335 0.000000078 18 6 0.000000452 -0.000000520 -0.000001310 19 6 0.000000154 -0.000001920 -0.000000848 20 6 -0.000000033 0.000001402 -0.000000063 21 6 -0.000000648 -0.000003088 0.000003713 22 6 0.000000589 -0.000002524 -0.000001775 23 6 0.000000223 -0.000000196 -0.000000558 24 6 0.000000115 0.000000609 -0.000000925 25 6 -0.000001193 -0.000000528 0.000005406 26 6 0.000000187 -0.000000071 -0.000001034 27 6 -0.000000052 0.000002494 -0.000000354 28 6 0.000000064 0.000001100 -0.000000562 29 6 -0.000000219 0.000003706 -0.000000118 30 6 -0.000000126 0.000002990 -0.000000034 31 6 -0.000000172 0.000004206 0.000000190 32 1 0.000000649 -0.000001871 -0.000002467 33 1 -0.000000308 -0.000001680 0.000001680 34 1 -0.000000034 -0.000003304 0.000000838 35 1 0.000000529 0.000002278 -0.000002682 36 1 0.000000710 0.000001323 -0.000003326 37 1 0.000001053 0.000000726 -0.000004568 38 1 -0.000000549 0.000001450 0.000001935 39 1 -0.000000268 0.000002579 0.000000438 40 1 0.000000428 -0.000003179 -0.000001130 41 1 -0.000000166 0.000002688 0.000000153 42 1 -0.000000579 -0.000004470 0.000003237 43 1 0.000000585 -0.000003420 -0.000001672 44 1 -0.000001522 0.000000315 0.000006385 45 1 0.000000386 -0.000001523 -0.000001299 46 1 -0.000000047 0.000003039 -0.000000470 47 1 0.000000117 0.000000580 -0.000000621 48 1 -0.000000317 0.000005174 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001892 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 0.000000051 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= 4.87D-11 DEPred=-1.84D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.93010337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00001 -0.00001 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 0.00000 0.00000 1.06231 D12 3.13015 -0.00000 0.00000 0.00000 0.00000 3.13015 D13 1.96865 0.00000 0.00000 0.00001 0.00001 1.96866 D14 -2.23948 0.00000 0.00000 0.00001 0.00001 -2.23947 D15 -0.17163 -0.00000 0.00000 0.00001 0.00001 -0.17163 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00000 -0.00000 -3.01556 D19 0.13193 -0.00000 0.00000 -0.00001 -0.00001 0.13193 D20 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D21 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D22 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D23 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13845 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13216 -0.00000 0.00000 0.00000 0.00000 3.13216 D26 0.01731 -0.00000 0.00000 -0.00000 -0.00000 0.01731 D27 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.92047 -0.00000 0.00000 0.00001 0.00001 -0.92047 D31 1.23290 -0.00000 0.00000 0.00001 0.00001 1.23290 D32 -3.00053 0.00000 0.00000 0.00001 0.00001 -3.00053 D33 -2.98168 0.00000 0.00000 0.00001 0.00001 -2.98168 D34 -0.82831 0.00000 0.00000 0.00001 0.00001 -0.82831 D35 1.22144 0.00000 0.00000 0.00001 0.00001 1.22144 D36 1.17438 0.00000 0.00000 0.00001 0.00001 1.17438 D37 -2.95544 0.00000 0.00000 0.00001 0.00001 -2.95543 D38 -0.90569 0.00000 0.00000 0.00001 0.00001 -0.90568 D39 1.28834 0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 -0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 -0.00000 0.00000 0.00000 0.00000 -3.03833 D49 0.10362 -0.00000 0.00000 0.00000 0.00000 0.10363 D50 1.18571 0.00000 0.00000 0.00000 0.00000 1.18571 D51 -1.95551 0.00000 0.00000 0.00000 0.00000 -1.95551 D52 -0.93555 -0.00000 0.00000 0.00000 0.00000 -0.93555 D53 2.20641 -0.00000 0.00000 0.00000 0.00000 2.20642 D54 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97208 0.00000 0.00000 0.00000 0.00000 -0.97208 D56 -3.06676 -0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 -0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D59 1.04899 -0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 -0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84714 0.00000 0.00000 0.00002 0.00002 1.84717 D64 -1.28748 0.00000 0.00000 0.00002 0.00002 -1.28745 D65 -2.27403 0.00000 0.00000 0.00002 0.00002 -2.27401 D66 0.87453 0.00000 0.00000 0.00002 0.00002 0.87455 D67 -0.18419 0.00000 0.00000 0.00002 0.00002 -0.18417 D68 2.96437 0.00000 0.00000 0.00002 0.00002 2.96439 D69 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D72 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D73 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D74 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D75 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D76 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 D77 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D78 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D80 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13840 D87 -3.14078 -0.00000 0.00000 -0.00001 -0.00001 -3.14079 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05889 0.00000 0.00000 0.00005 0.00005 -3.05883 D90 0.08251 0.00000 0.00000 0.00005 0.00005 0.08256 D91 0.08574 0.00000 0.00000 0.00006 0.00006 0.08579 D92 -3.05605 0.00000 0.00000 0.00006 0.00006 -3.05599 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.098743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570529 2.601825 2 9 0 -3.556452 -0.945736 1.733666 3 9 0 -6.924681 -0.955650 -1.506371 4 8 0 -0.782365 0.315522 -1.214395 5 7 0 -2.183171 1.986171 0.810077 6 7 0 1.563171 -1.044162 0.236820 7 7 0 -1.974603 2.727560 -0.298814 8 7 0 -3.796944 3.457352 0.804317 9 7 0 8.658683 0.774925 -1.744820 10 6 0 -1.502783 -0.184673 -0.115634 11 6 0 -0.864161 -1.546712 0.272605 12 6 0 -1.375806 0.813210 1.054979 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773680 -2.474269 -0.935784 15 6 0 0.491469 -1.365356 0.888596 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407586 -0.220055 -1.795906 18 6 0 2.655851 -0.935383 1.065371 19 6 0 -5.260859 -0.963141 0.138705 20 6 0 -4.734915 -0.405274 -2.157407 21 6 0 -3.278538 2.424611 1.443612 22 6 0 2.396175 -1.184082 2.385803 23 6 0 -5.638407 -0.773933 -1.178594 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967383 3.596913 -0.254062 26 6 0 5.120588 -0.540809 1.252535 27 6 0 4.028767 -0.250219 -0.875016 28 6 0 6.331268 -0.193807 0.685543 29 6 0 5.234888 0.097460 -1.453339 30 6 0 6.394905 0.127989 -0.674321 31 6 0 7.643791 0.485083 -1.264958 32 1 0 -1.519392 -1.987159 1.024919 33 1 0 -0.332456 1.112519 1.137363 34 1 0 -1.699277 0.378659 1.995711 35 1 0 -0.097715 -2.051156 -1.674374 36 1 0 -1.754219 -2.608795 -1.389362 37 1 0 -0.395103 -3.448639 -0.632380 38 1 0 -1.020614 1.253138 -1.304490 39 1 0 -2.679146 0.062791 -2.540891 40 1 0 -5.972220 -1.247797 0.898243 41 1 0 -5.068751 -0.268264 -3.174898 42 1 0 -3.646949 1.972271 2.349079 43 1 0 3.070681 -1.162192 3.224200 44 1 0 -3.088483 4.355628 -1.008815 45 1 0 5.089030 -0.794182 2.302658 46 1 0 3.126081 -0.275578 -1.466776 47 1 0 7.228950 -0.172729 1.286093 48 1 0 5.285580 0.346217 -2.503460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522112 4.239976 6.279266 0.000000 5 N 4.942352 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075110 4.852485 7 N 5.854594 4.486237 6.287089 2.842120 1.350110 8 N 7.009120 4.506519 5.881887 4.799372 2.183729 9 N 9.329629 12.816789 15.680975 9.467089 11.204481 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803682 4.993017 15 C 1.743804 4.156428 7.804038 2.978351 4.288659 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919721 4.310849 5.658337 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786254 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621284 11.064230 5.107897 6.655864 25 C 6.973552 4.993368 6.160707 4.057594 2.083716 26 C 4.694502 8.699798 12.364148 6.454758 7.741207 27 C 4.962210 8.051368 10.994283 4.856154 6.813894 28 C 6.065377 9.971509 13.457529 7.380580 8.789965 29 C 6.276753 9.409194 12.205202 6.025942 7.982348 30 C 6.749415 10.294698 13.389471 7.200003 8.901666 31 C 8.172471 11.682656 14.641528 8.428013 10.155206 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240592 3.871194 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909498 4.675128 7.043738 3.828527 5.900426 38 H 5.132746 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647372 2.983570 5.846430 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060588 6.583550 44 H 7.927258 5.987041 6.570666 4.656490 3.121264 45 H 4.424297 8.665512 12.604127 6.933569 7.927362 46 H 4.889409 7.439637 10.073822 3.960940 6.203847 47 H 6.763424 10.822327 14.447701 8.406663 9.668270 48 H 7.096959 9.889586 12.319882 6.203433 8.333739 6 7 8 9 10 6 N 0.000000 7 N 5.198907 0.000000 8 N 7.022571 2.251759 0.000000 9 N 7.588298 10.907360 12.993696 0.000000 10 C 3.203595 2.955887 4.401571 10.335882 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571666 2.419928 3.593915 10.417836 1.543447 13 C 4.634497 3.282764 4.147014 11.753336 1.526402 14 C 2.980113 5.376521 6.881293 10.009060 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243046 12.870075 2.558147 17 C 5.433190 3.603215 4.520628 12.107330 2.540244 18 C 1.375602 6.059642 7.810431 6.845167 4.387776 19 C 6.825216 4.961065 4.703918 14.153522 3.846275 20 C 6.768041 4.570376 4.956962 13.451824 3.829383 21 C 6.077078 2.197288 1.320604 12.465344 3.520358 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022618 14.391885 4.310510 24 C 2.447714 6.828959 8.740596 5.378871 5.501701 25 C 6.504341 1.320374 1.351967 12.056176 4.057660 26 C 3.733666 7.964337 9.783075 4.820105 6.772574 27 C 2.818810 6.726042 8.820884 4.821162 5.583816 28 C 4.864073 8.859506 10.766882 3.501709 7.874918 29 C 4.200172 7.760614 9.897468 3.502326 6.874974 30 C 5.054678 8.771969 10.823345 2.586346 7.923595 31 C 6.447315 9.923490 12.000279 1.159432 9.242799 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009261 2.714334 4.196646 9.447832 2.149971 34 H 3.970099 3.295146 3.911263 11.019797 2.194021 35 H 2.724929 5.315168 7.083210 9.201424 2.808496 36 H 4.012184 5.451106 6.766321 10.954653 2.749904 37 H 3.220536 6.383692 7.831304 10.052216 3.485320 38 H 3.785389 2.023709 4.124758 9.701101 1.926957 39 H 5.190209 3.553066 4.895195 11.388030 2.706832 40 H 7.567104 5.763450 5.184504 15.004683 4.704684 41 H 7.498281 5.178858 5.597487 13.841091 4.699171 42 H 6.380114 3.221573 2.148081 13.023909 3.914673 43 H 3.348277 7.279883 8.623241 7.724594 5.746878 44 H 7.235138 2.096529 2.143890 12.302806 4.891477 45 H 4.094125 8.310550 9.963990 5.620195 7.047811 46 H 2.436318 6.033238 8.186629 5.638310 4.822886 47 H 5.827643 9.779008 11.618086 3.482617 8.843537 48 H 4.826863 7.952454 10.154446 3.483841 7.215637 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431475 5.994570 5.374463 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535100 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638940 8.275039 6.577948 4.716044 27 C 5.190248 5.836538 7.009389 5.292787 4.106864 28 C 7.333149 7.781360 9.375352 7.636066 5.959615 29 C 6.548327 7.106704 8.274702 6.556260 5.488580 30 C 7.509682 7.990241 9.379750 7.630775 6.286759 31 C 8.881302 9.318954 10.677020 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756041 6.230386 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777501 8.535795 6.905184 4.843901 46 H 4.534673 5.273680 6.173914 4.508252 3.698185 47 H 8.271241 8.664139 10.352614 8.618347 6.853759 48 H 7.007783 7.566679 8.529087 6.864938 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183944 6.830051 4.136332 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884222 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140085 7.341891 5.119413 4.771204 26 C 9.088655 9.062319 2.503127 10.449565 10.429622 27 C 8.083588 7.493217 2.473752 9.371928 8.858369 28 C 10.279472 10.050053 3.768673 11.630491 11.427489 29 C 9.398903 8.655087 3.749946 10.668654 10.007269 30 C 10.423438 9.872584 4.258851 11.734923 11.240854 31 C 11.765845 11.086571 5.685745 13.061302 12.442731 32 H 2.761963 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623405 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695155 7.058870 4.013365 5.210067 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392500 4.653839 8.080496 5.858782 5.166836 45 H 9.207573 9.450944 2.733345 10.575039 10.795987 46 H 7.326640 6.542188 2.658613 8.566859 7.892342 47 H 11.205720 11.074153 4.641507 12.567282 12.451740 48 H 9.739359 8.740276 4.614599 10.950928 10.054591 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886248 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205134 8.112644 0.000000 26 C 8.909295 3.020020 11.032711 1.398886 9.209009 27 C 8.119573 3.764359 9.686108 1.398585 8.008254 28 C 9.988952 4.399601 12.127847 2.417355 10.085501 29 C 9.289046 4.943648 10.911616 2.417915 8.997871 30 C 10.165413 5.203435 12.077597 2.792526 9.993122 31 C 11.419080 6.606939 13.342015 4.219440 11.104162 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650576 3.879577 34 H 2.642877 4.400802 5.188586 5.927307 4.126346 35 H 6.314426 4.843175 5.707571 4.821368 6.492531 36 H 5.973648 5.788562 4.300937 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330652 7.509963 38 H 3.744681 5.588627 5.044688 5.591311 3.222823 39 H 4.670517 7.182332 3.363508 7.316372 4.219322 40 H 4.586931 8.499820 2.156208 9.956151 5.816190 41 H 5.638003 9.353355 2.136689 9.739548 5.280778 42 H 1.077129 6.817863 4.894080 8.228460 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723074 1.077017 45 H 9.006375 2.722206 11.278184 2.156294 9.524932 46 H 7.535285 4.024985 8.783374 2.139035 7.321008 47 H 10.824892 5.058449 13.115067 3.397051 10.979411 48 H 9.656253 5.881783 11.060899 3.397835 9.150858 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992694 6.805575 6.223938 7.036255 34 H 6.921581 6.437938 8.156832 7.749688 8.526880 35 H 6.170788 4.572767 7.095828 5.753439 6.921192 36 H 7.649781 6.266607 8.689793 7.495033 8.626094 37 H 6.513925 5.464374 7.587814 6.704147 7.674518 38 H 6.889919 5.285904 7.752681 6.363101 7.526818 39 H 8.694266 6.918758 9.574095 7.988486 9.264272 40 H 11.120960 10.205849 12.350383 11.529915 12.542389 41 H 11.113013 9.383742 12.036153 10.452870 11.739902 42 H 9.186277 8.616894 10.345244 9.841764 10.648058 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822303 8.478619 10.597166 9.359920 10.388429 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353762 3.321064 0.000000 34 H 9.896272 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239081 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698470 4.021747 2.540862 3.480894 3.450641 39 H 10.410060 4.273445 4.487587 4.651953 3.447233 40 H 13.895254 4.515571 6.118432 4.701897 6.463247 41 H 12.877271 5.761164 6.552453 6.205406 5.490125 42 H 11.947962 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901273 44 H 11.411767 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863952 6.895715 6.655756 46 H 4.585743 5.542425 4.546408 5.975024 3.686277 47 H 2.666960 8.938336 7.671300 8.973339 8.122368 48 H 2.667270 8.012599 6.738333 8.308538 5.951020 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208425 6.989268 4.556682 5.338029 4.228552 43 H 6.830613 5.666807 6.563654 8.233916 9.337637 44 H 7.101287 8.264538 3.740180 4.576381 6.584162 45 H 7.984603 6.762862 7.384497 9.194505 11.159275 46 H 5.409919 4.812823 4.422487 5.913449 9.450800 47 H 9.684513 8.516942 8.763534 10.624106 13.250550 48 H 7.715703 7.083221 6.482909 7.969855 11.868046 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476656 4.155445 9.289782 0.000000 45 H 11.552520 9.163665 2.249091 10.215582 0.000000 46 H 8.370962 8.092435 4.774349 7.763930 4.281442 47 H 13.082164 11.136253 4.693240 11.498784 2.449257 48 H 10.394257 10.294719 6.323541 9.403950 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259450725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861241841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2396 765. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3332 2925. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003376 -0.000001968 2 9 0.000000371 -0.000003519 -0.000000942 3 9 0.000000233 -0.000000187 -0.000000667 4 8 -0.000000351 0.000001450 0.000000611 5 7 -0.000000844 -0.000001812 0.000003076 6 7 0.000000260 0.000000167 -0.000001492 7 7 -0.000000621 -0.000000227 0.000003985 8 7 -0.000001139 -0.000002518 0.000005496 9 7 -0.000000400 0.000005173 0.000000576 10 6 0.000000066 -0.000000269 0.000000020 11 6 0.000000465 -0.000000715 -0.000001890 12 6 -0.000000266 -0.000001907 0.000001321 13 6 0.000000075 -0.000000292 -0.000000098 14 6 0.000000723 0.000001048 -0.000003243 15 6 0.000000557 -0.000000998 -0.000001796 16 6 0.000000149 -0.000001893 -0.000000654 17 6 -0.000000068 0.000001359 0.000000072 18 6 0.000000243 -0.000000683 -0.000001350 19 6 0.000000432 -0.000001894 -0.000000774 20 6 -0.000000069 0.000001419 -0.000000107 21 6 -0.000000802 -0.000003010 0.000003666 22 6 0.000000449 -0.000002455 -0.000001530 23 6 0.000000044 -0.000000256 -0.000000498 24 6 0.000000263 0.000000631 -0.000000925 25 6 -0.000001256 -0.000000733 0.000005133 26 6 0.000000281 -0.000000032 -0.000000892 27 6 0.000000030 0.000002522 -0.000000633 28 6 0.000000096 0.000001140 -0.000000593 29 6 -0.000000106 0.000003679 -0.000000074 30 6 -0.000000109 0.000003017 -0.000000246 31 6 -0.000000410 0.000004226 0.000000350 32 1 0.000000728 -0.000001936 -0.000002492 33 1 -0.000000322 -0.000001661 0.000001691 34 1 0.000000004 -0.000003279 0.000000711 35 1 0.000000507 0.000002237 -0.000002650 36 1 0.000000729 0.000001335 -0.000003301 37 1 0.000001039 0.000000742 -0.000004552 38 1 -0.000000514 0.000001451 0.000001917 39 1 -0.000000194 0.000002633 0.000000385 40 1 0.000000446 -0.000003180 -0.000001175 41 1 -0.000000170 0.000002703 0.000000098 42 1 -0.000000437 -0.000004349 0.000002952 43 1 0.000000560 -0.000003423 -0.000001670 44 1 -0.000001521 0.000000432 0.000006257 45 1 0.000000391 -0.000001479 -0.000001319 46 1 -0.000000045 0.000003009 -0.000000451 47 1 0.000000109 0.000000595 -0.000000594 48 1 -0.000000327 0.000005119 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001891 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 0.000000053 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= -1.64D-11 DEPred=-2.10D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.27304532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 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3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.230309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570491 2.601823 2 9 0 -3.556459 -0.945766 1.733654 3 9 0 -6.924671 -0.955661 -1.506398 4 8 0 -0.782368 0.315560 -1.214376 5 7 0 -2.183201 1.986168 0.810109 6 7 0 1.563179 -1.044153 0.236812 7 7 0 -1.974632 2.727575 -0.298770 8 7 0 -3.796996 3.457325 0.804350 9 7 0 8.658713 0.774843 -1.744838 10 6 0 -1.502787 -0.184656 -0.115625 11 6 0 -0.864154 -1.546695 0.272600 12 6 0 -1.375825 0.813213 1.055001 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773668 -2.474238 -0.935800 15 6 0 0.491476 -1.365337 0.888591 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407582 -0.220028 -1.795905 18 6 0 2.655859 -0.935367 1.065365 19 6 0 -5.260856 -0.963162 0.138685 20 6 0 -4.734907 -0.405253 -2.157415 21 6 0 -3.278582 2.424584 1.443637 22 6 0 2.396179 -1.184048 2.385800 23 6 0 -5.638400 -0.773937 -1.178613 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967425 3.596911 -0.254019 26 6 0 5.120586 -0.540741 1.252545 27 6 0 4.028797 -0.250306 -0.875043 28 6 0 6.331271 -0.193760 0.685550 29 6 0 5.234923 0.097353 -1.453369 30 6 0 6.394926 0.127948 -0.674334 31 6 0 7.643817 0.485020 -1.264974 32 1 0 -1.519381 -1.987155 1.024909 33 1 0 -0.332479 1.112533 1.137395 34 1 0 -1.699297 0.378647 1.995725 35 1 0 -0.097706 -2.051113 -1.674386 36 1 0 -1.754206 -2.608766 -1.389378 37 1 0 -0.395083 -3.448608 -0.632407 38 1 0 -1.020623 1.253175 -1.304459 39 1 0 -2.679141 0.062837 -2.540882 40 1 0 -5.972219 -1.247838 0.898215 41 1 0 -5.068739 -0.268230 -3.174906 42 1 0 -3.646996 1.972227 2.349094 43 1 0 3.070683 -1.162156 3.224198 44 1 0 -3.088528 4.355635 -1.008763 45 1 0 5.089015 -0.794041 2.302684 46 1 0 3.126122 -0.275714 -1.466817 47 1 0 7.228942 -0.172628 1.286114 48 1 0 5.285628 0.346041 -2.503505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522096 4.239977 6.279264 0.000000 5 N 4.942331 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075119 4.852513 7 N 5.854569 4.486242 6.287088 2.842120 1.350110 8 N 7.009100 4.506515 5.881866 4.799367 2.183729 9 N 9.329629 12.816818 15.680987 9.467119 11.204560 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362339 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953966 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248168 9.919724 4.310851 5.658358 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786236 3.394199 5.781239 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031227 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621303 11.064235 5.107908 6.655903 25 C 6.973529 4.993368 6.160694 4.057589 2.083715 26 C 4.694501 8.699806 12.364147 6.454751 7.741210 27 C 4.962213 8.051402 10.994298 4.856198 6.813991 28 C 6.065377 9.971521 13.457531 7.380582 8.789985 29 C 6.276755 9.409230 12.205219 6.025987 7.982451 30 C 6.749416 10.294724 13.389481 7.200027 8.901731 31 C 8.172471 11.682684 14.641540 8.428041 10.155279 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430379 3.339085 2.055231 35 H 4.384618 4.979910 6.916334 2.506294 5.178962 36 H 4.821523 3.970771 5.429563 3.086548 5.112260 37 H 3.909517 4.675121 7.043732 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895420 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749471 5.411930 42 H 5.647359 2.983563 5.846409 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060575 6.583545 44 H 7.927234 5.987042 6.570654 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933546 7.927324 46 H 4.889413 7.439682 10.073844 3.961013 6.203984 47 H 6.763422 10.822333 14.447699 8.406656 9.668269 48 H 7.096962 9.889630 12.319905 6.203496 8.333875 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022598 2.251759 0.000000 9 N 7.588299 10.907442 12.993797 0.000000 10 C 3.203607 2.955887 4.401565 10.335911 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571693 2.419927 3.593915 10.417895 1.543447 13 C 4.634504 3.282763 4.147002 11.753359 1.526402 14 C 2.980103 5.376521 6.881285 10.009040 2.538993 15 C 1.294806 4.923763 6.454158 8.844155 2.525775 16 C 5.503393 4.074000 4.243035 12.870099 2.558148 17 C 5.433193 3.603210 4.520608 12.107347 2.540244 18 C 1.375602 6.059657 7.810455 6.845168 4.387782 19 C 6.825222 4.961067 4.703904 14.153542 3.846275 20 C 6.768044 4.570371 4.956939 13.451837 3.829383 21 C 6.077106 2.197288 1.320604 12.465434 3.520353 22 C 2.309027 6.450713 7.899288 7.753629 4.738971 23 C 7.344331 5.143725 5.022598 14.391900 4.310510 24 C 2.447715 6.828995 8.740642 5.378871 5.501715 25 C 6.504366 1.320374 1.351967 12.056273 4.057656 26 C 3.733668 7.964332 9.783082 4.820105 6.772574 27 C 2.818810 6.726145 8.820993 4.821161 5.583856 28 C 4.864076 8.859521 10.766909 3.501709 7.874924 29 C 4.200173 7.760724 9.897589 3.502326 6.875014 30 C 5.054680 8.772036 10.823425 2.586345 7.923619 31 C 6.447316 9.923566 12.000371 1.159432 9.242826 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009297 2.714332 4.196647 9.447901 2.149972 34 H 3.970124 3.295145 3.911263 11.019853 2.194021 35 H 2.724920 5.315169 7.083203 9.201406 2.808496 36 H 4.012176 5.451106 6.766306 10.954636 2.749904 37 H 3.220518 6.383692 7.831296 10.052178 3.485320 38 H 3.785402 2.023709 4.124755 9.701149 1.926958 39 H 5.190211 3.553059 4.895174 11.388045 2.706831 40 H 7.567111 5.763452 5.184493 15.004704 4.704684 41 H 7.498282 5.178852 5.597461 13.841100 4.699171 42 H 6.380142 3.221573 2.148080 13.023996 3.914667 43 H 3.348277 7.279870 8.623241 7.724595 5.746873 44 H 7.235161 2.096529 2.143890 12.302908 4.891474 45 H 4.094130 8.310502 9.963951 5.620194 7.047795 46 H 2.436317 6.033388 8.186778 5.638310 4.822946 47 H 5.827646 9.778998 11.618088 3.482617 8.843534 48 H 4.826863 7.952605 10.154608 3.483841 7.215690 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394555 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535133 6.990658 5.288239 3.573483 25 C 5.581914 3.463481 3.999213 6.491244 6.155766 26 C 6.147304 6.638944 8.275038 6.577955 4.716045 27 C 5.190248 5.836616 7.009419 5.292753 4.106865 28 C 7.333151 7.781377 9.375356 7.636067 5.959617 29 C 6.548328 7.106784 8.274733 6.556227 5.488581 30 C 7.509684 7.990292 9.379768 7.630759 6.286761 31 C 8.881304 9.319010 10.677041 8.928584 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715432 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647354 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230377 5.513560 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777473 8.535783 6.905207 4.843904 46 H 4.534673 5.273790 6.173957 4.508197 3.698186 47 H 8.271243 8.664140 10.352612 8.618356 6.853760 48 H 7.007783 7.566782 8.529129 6.864892 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183927 6.830077 4.136319 4.805875 22 C 6.629362 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140070 7.341910 5.119406 4.771187 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083616 7.493240 2.473753 9.371951 8.858386 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398933 8.655111 3.749947 10.668679 10.007288 30 C 10.423458 9.872597 4.258852 11.734939 11.240864 31 C 11.765867 11.086587 5.685746 13.061320 12.442743 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623430 5.440114 5.704456 34 H 2.948088 4.201560 4.643230 4.234827 5.203653 35 H 4.563075 3.784563 4.041441 5.579335 4.944270 36 H 3.389057 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695137 7.058898 4.013348 5.210046 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653825 8.080512 5.858776 5.166820 45 H 9.207566 9.450930 2.733346 10.575033 10.795976 46 H 7.326680 6.542223 2.658615 8.566891 7.892369 47 H 11.205722 11.074147 4.641507 12.567283 12.451735 48 H 9.739398 8.740311 4.614599 10.950960 10.054619 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886293 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112685 0.000000 26 C 8.909304 3.020018 11.032710 1.398887 9.209009 27 C 8.119674 3.764362 9.686127 1.398585 8.008363 28 C 9.988979 4.399600 12.127850 2.417356 10.085521 29 C 9.289156 4.943650 10.911635 2.417915 8.997993 30 C 10.165486 5.203435 12.077609 2.792527 9.993198 31 C 11.419163 6.606939 13.342028 4.219440 11.104250 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650619 3.879576 34 H 2.642878 4.400806 5.188584 5.927341 4.126345 35 H 6.314420 4.843178 5.707562 4.821359 6.492527 36 H 5.973635 5.788565 4.300929 6.341779 6.424280 37 H 6.864322 4.693500 5.911394 5.330632 7.509958 38 H 3.744678 5.588614 5.044689 5.591328 3.222819 39 H 4.670500 7.182324 3.363508 7.316374 4.219305 40 H 4.586921 8.499827 2.156208 9.956163 5.816186 41 H 5.637983 9.353351 2.136689 9.739549 5.280759 42 H 1.077129 6.817872 4.894060 8.228506 3.142866 43 H 7.506548 1.076265 9.766452 2.938547 8.438333 44 H 3.127194 8.502538 5.730899 8.723113 1.077017 45 H 9.006342 2.722201 11.278177 2.156295 9.524885 46 H 7.535422 4.024990 8.783401 2.139035 7.321163 47 H 10.824897 5.058446 13.115065 3.397051 10.979406 48 H 9.656396 5.881785 11.060926 3.397835 9.151024 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699342 4.992791 6.805596 6.224035 7.036317 34 H 6.921589 6.438008 8.156852 7.749760 8.526929 35 H 6.170796 4.572733 7.095831 5.753406 6.921177 36 H 7.649788 6.266578 8.689794 7.495005 8.626080 37 H 6.513934 5.464314 7.587812 6.704087 7.674486 38 H 6.889910 5.285972 7.752684 6.363171 7.526856 39 H 8.694259 6.918779 9.574092 7.988509 9.264282 40 H 11.120965 10.205873 12.350392 11.529940 12.542407 41 H 11.113008 9.383755 12.036150 10.452884 11.739908 42 H 9.186290 8.616990 10.345274 9.841867 10.648130 43 H 2.911301 4.307346 4.244286 5.305651 5.283324 44 H 9.822300 8.478731 10.597184 9.360047 10.388507 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353828 3.321063 0.000000 34 H 9.896325 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972039 2.479231 4.892865 4.822441 1.768374 38 H 8.698514 4.021748 2.540861 3.480893 3.450643 39 H 10.410074 4.273451 4.487583 4.651950 3.447231 40 H 13.895273 4.515574 6.118433 4.701898 6.463237 41 H 12.877279 5.761172 6.552450 6.205403 5.490119 42 H 11.948043 4.685821 3.632260 2.541240 6.706200 43 H 6.616601 5.156179 4.594613 5.161000 5.901276 44 H 11.411859 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863917 6.895694 6.655779 46 H 4.585742 5.542421 4.546545 5.975119 3.686217 47 H 2.666959 8.938338 7.671300 8.973344 8.122379 48 H 2.667270 8.012594 6.738456 8.308629 5.950973 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987669 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208408 6.989259 4.556678 5.338012 4.228538 43 H 6.830616 5.666815 6.563638 8.233907 9.337645 44 H 7.101280 8.264533 3.740177 4.576363 6.584159 45 H 7.984624 6.762900 7.384460 9.194488 11.159272 46 H 5.409873 4.812731 4.422596 5.913485 9.450831 47 H 9.684522 8.516955 8.763521 10.624097 13.250554 48 H 7.715661 7.083139 6.483009 7.969890 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128260 0.000000 43 H 10.392200 7.464407 0.000000 44 H 5.476636 4.155445 9.289771 0.000000 45 H 11.552508 9.163639 2.249080 10.215530 0.000000 46 H 8.370984 8.092561 4.774355 7.764089 4.281443 47 H 13.082156 11.136263 4.693234 11.498774 2.449256 48 H 10.394279 10.294852 6.323545 9.404126 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250628495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852419503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 3313 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1592 1389. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000596 -0.000003272 -0.000002168 2 9 0.000000423 -0.000003556 -0.000000875 3 9 0.000000111 -0.000000204 -0.000000703 4 8 -0.000000085 0.000001360 0.000000642 5 7 -0.000000387 -0.000001835 0.000002942 6 7 0.000000389 0.000000197 -0.000001311 7 7 -0.000001281 -0.000000255 0.000004038 8 7 -0.000001066 -0.000002165 0.000004767 9 7 -0.000000412 0.000005242 0.000000602 10 6 -0.000000026 -0.000000403 -0.000000045 11 6 0.000000517 -0.000000597 -0.000001950 12 6 -0.000000179 -0.000001885 0.000001377 13 6 0.000000046 -0.000000317 -0.000000296 14 6 0.000000692 0.000001002 -0.000003153 15 6 0.000000391 -0.000001131 -0.000001740 16 6 0.000000352 -0.000001896 -0.000000623 17 6 -0.000000108 0.000001334 0.000000078 18 6 0.000000456 -0.000000510 -0.000001309 19 6 0.000000147 -0.000001921 -0.000000851 20 6 -0.000000035 0.000001400 -0.000000062 21 6 -0.000000635 -0.000003090 0.000003720 22 6 0.000000597 -0.000002534 -0.000001784 23 6 0.000000232 -0.000000192 -0.000000557 24 6 0.000000109 0.000000609 -0.000000926 25 6 -0.000001179 -0.000000500 0.000005425 26 6 0.000000183 -0.000000074 -0.000001038 27 6 -0.000000055 0.000002493 -0.000000345 28 6 0.000000062 0.000001097 -0.000000557 29 6 -0.000000227 0.000003706 -0.000000121 30 6 -0.000000130 0.000002989 -0.000000028 31 6 -0.000000155 0.000004208 0.000000180 32 1 0.000000645 -0.000001868 -0.000002466 33 1 -0.000000308 -0.000001679 0.000001679 34 1 -0.000000034 -0.000003307 0.000000842 35 1 0.000000530 0.000002280 -0.000002684 36 1 0.000000709 0.000001322 -0.000003327 37 1 0.000001053 0.000000726 -0.000004568 38 1 -0.000000550 0.000001451 0.000001936 39 1 -0.000000271 0.000002575 0.000000439 40 1 0.000000428 -0.000003179 -0.000001129 41 1 -0.000000167 0.000002688 0.000000155 42 1 -0.000000584 -0.000004473 0.000003246 43 1 0.000000587 -0.000003420 -0.000001673 44 1 -0.000001522 0.000000311 0.000006389 45 1 0.000000385 -0.000001525 -0.000001298 46 1 -0.000000047 0.000003040 -0.000000470 47 1 0.000000119 0.000000580 -0.000000622 48 1 -0.000000316 0.000005177 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001892 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 0.000000055 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= 1.77D-11 DEPred=-2.23D-11 R=-7.95D-01 Trust test=-7.95D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.73754196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.481995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570531 2.601825 2 9 0 -3.556452 -0.945734 1.733666 3 9 0 -6.924681 -0.955649 -1.506369 4 8 0 -0.782364 0.315520 -1.214396 5 7 0 -2.183169 1.986171 0.810075 6 7 0 1.563170 -1.044163 0.236820 7 7 0 -1.974602 2.727559 -0.298817 8 7 0 -3.796941 3.457354 0.804315 9 7 0 8.658681 0.774930 -1.744819 10 6 0 -1.502783 -0.184674 -0.115635 11 6 0 -0.864161 -1.546713 0.272606 12 6 0 -1.375805 0.813209 1.054978 13 6 0 -2.968340 -0.395545 -0.486548 14 6 0 -0.773681 -2.474271 -0.935783 15 6 0 0.491469 -1.365357 0.888596 16 6 0 -3.929329 -0.768446 0.445795 17 6 0 -3.407587 -0.220056 -1.795906 18 6 0 2.655851 -0.935384 1.065371 19 6 0 -5.260859 -0.963139 0.138706 20 6 0 -4.734916 -0.405275 -2.157406 21 6 0 -3.278535 2.424613 1.443611 22 6 0 2.396175 -1.184084 2.385804 23 6 0 -5.638407 -0.773932 -1.178593 24 6 0 3.952377 -0.572936 0.483682 25 6 0 -2.967381 3.596913 -0.254065 26 6 0 5.120588 -0.540813 1.252535 27 6 0 4.028766 -0.250215 -0.875014 28 6 0 6.331268 -0.193809 0.685543 29 6 0 5.234886 0.097466 -1.453337 30 6 0 6.394904 0.127992 -0.674320 31 6 0 7.643789 0.485087 -1.264957 32 1 0 -1.519392 -1.987159 1.024920 33 1 0 -0.332454 1.112518 1.137361 34 1 0 -1.699276 0.378660 1.995710 35 1 0 -0.097715 -2.051159 -1.674374 36 1 0 -1.754219 -2.608797 -1.389362 37 1 0 -0.395104 -3.448640 -0.632379 38 1 0 -1.020614 1.253136 -1.304492 39 1 0 -2.679146 0.062789 -2.540891 40 1 0 -5.972220 -1.247795 0.898245 41 1 0 -5.068751 -0.268266 -3.174898 42 1 0 -3.646946 1.972274 2.349078 43 1 0 3.070680 -1.162195 3.224200 44 1 0 -3.088480 4.355628 -1.008817 45 1 0 5.089031 -0.794190 2.302656 46 1 0 3.126079 -0.275570 -1.466773 47 1 0 7.228950 -0.172734 1.286092 48 1 0 5.285577 0.346226 -2.503457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522113 4.239976 6.279266 0.000000 5 N 4.942354 3.366749 6.041702 2.975199 0.000000 6 N 2.557714 5.334864 8.665458 3.075109 4.852484 7 N 5.854595 4.486237 6.287089 2.842120 1.350110 8 N 7.009121 4.506519 5.881889 4.799373 2.183729 9 N 9.329629 12.816787 15.680974 9.467088 11.204477 10 C 3.788367 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545012 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361336 2.803682 4.993017 15 C 1.743804 4.156428 7.804038 2.978351 4.288659 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196509 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248154 9.919720 4.310849 5.658336 19 C 6.518451 2.334353 2.339794 4.850028 4.315246 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786254 3.394202 5.781257 4.212379 1.339189 22 C 1.710787 5.992984 10.103443 5.031238 5.788249 23 C 7.460361 3.584035 1.339761 4.976881 4.848881 24 C 3.972098 7.621283 11.064230 5.107896 6.655861 25 C 6.973554 4.993368 6.160707 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454758 7.741207 27 C 4.962210 8.051366 10.994283 4.856152 6.813889 28 C 6.065377 9.971508 13.457529 7.380579 8.789964 29 C 6.276752 9.409192 12.205202 6.025940 7.982342 30 C 6.749415 10.294696 13.389471 7.200002 8.901662 31 C 8.172471 11.682654 14.641528 8.428012 10.155202 32 H 2.789560 2.395099 6.057110 3.295463 4.034118 33 H 3.240594 3.871194 7.397573 2.523566 2.072566 34 H 3.183502 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979916 6.916345 2.506291 5.178961 36 H 4.821514 3.970784 5.429573 3.086543 5.112264 37 H 3.909497 4.675129 7.043738 3.828527 5.900426 38 H 5.132747 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411939 42 H 5.647373 2.983571 5.846431 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060588 6.583550 44 H 7.927260 5.987041 6.570666 4.656490 3.121264 45 H 4.424298 8.665512 12.604128 6.933570 7.927364 46 H 4.889408 7.439634 10.073821 3.960936 6.203840 47 H 6.763424 10.822327 14.447701 8.406664 9.668270 48 H 7.096959 9.889583 12.319881 6.203429 8.333731 6 7 8 9 10 6 N 0.000000 7 N 5.198906 0.000000 8 N 7.022570 2.251759 0.000000 9 N 7.588298 10.907355 12.993690 0.000000 10 C 3.203594 2.955887 4.401571 10.335881 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571665 2.419928 3.593915 10.417833 1.543447 13 C 4.634496 3.282764 4.147015 11.753335 1.526402 14 C 2.980114 5.376520 6.881294 10.009061 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503384 4.073997 4.243046 12.870073 2.558147 17 C 5.433190 3.603215 4.520629 12.107330 2.540244 18 C 1.375602 6.059641 7.810429 6.845167 4.387776 19 C 6.825216 4.961065 4.703918 14.153521 3.846275 20 C 6.768041 4.570376 4.956964 13.451823 3.829383 21 C 6.077077 2.197287 1.320604 12.465339 3.520358 22 C 2.309027 6.450723 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022619 14.391884 4.310510 24 C 2.447714 6.828957 8.740593 5.378871 5.501700 25 C 6.504340 1.320374 1.351967 12.056170 4.057660 26 C 3.733665 7.964337 9.783075 4.820105 6.772574 27 C 2.818810 6.726036 8.820878 4.821162 5.583814 28 C 4.864073 8.859505 10.766880 3.501709 7.874917 29 C 4.200172 7.760607 9.897461 3.502326 6.874972 30 C 5.054678 8.771966 10.823341 2.586346 7.923594 31 C 6.447315 9.923485 12.000273 1.159432 9.242797 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009259 2.714334 4.196646 9.447827 2.149971 34 H 3.970097 3.295146 3.911263 11.019794 2.194021 35 H 2.724930 5.315168 7.083211 9.201425 2.808496 36 H 4.012184 5.451106 6.766322 10.954655 2.749904 37 H 3.220537 6.383692 7.831305 10.052218 3.485320 38 H 3.785388 2.023709 4.124758 9.701099 1.926957 39 H 5.190209 3.553067 4.895196 11.388029 2.706832 40 H 7.567104 5.763449 5.184504 15.004682 4.704684 41 H 7.498281 5.178858 5.597489 13.841090 4.699171 42 H 6.380112 3.221573 2.148081 13.023904 3.914673 43 H 3.348277 7.279884 8.623241 7.724594 5.746879 44 H 7.235137 2.096529 2.143890 12.302800 4.891477 45 H 4.094125 8.310553 9.963992 5.620195 7.047812 46 H 2.436319 6.033229 8.186621 5.638310 4.822883 47 H 5.827643 9.779008 11.618085 3.482617 8.843537 48 H 4.826863 7.952445 10.154437 3.483841 7.215634 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844049 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394535 5.859301 4.258460 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792900 2.523498 3.431476 5.994570 5.374463 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535098 6.990647 5.288249 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155765 26 C 6.147301 6.638940 8.275039 6.577948 4.716044 27 C 5.190248 5.836534 7.009388 5.292788 4.106864 28 C 7.333148 7.781359 9.375351 7.636066 5.959615 29 C 6.548327 7.106699 8.274700 6.556262 5.488580 30 C 7.509682 7.990238 9.379749 7.630776 6.286759 31 C 8.881302 9.318951 10.677019 8.928603 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623090 34 H 2.715431 1.085561 2.893358 4.193994 3.011089 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753729 3.735310 39 H 3.714893 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647364 6.464766 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943571 2.859407 3.756042 6.230387 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777502 8.535796 6.905183 4.843901 46 H 4.534673 5.273673 6.173911 4.508255 3.698185 47 H 8.271240 8.664139 10.352614 8.618347 6.853758 48 H 7.007783 7.566673 8.529085 6.864941 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408048 4.183945 6.830050 4.136333 4.805895 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884222 7.712984 1.466531 9.227946 9.081438 25 C 4.524544 4.140086 7.341890 5.119413 4.771205 26 C 9.088654 9.062320 2.503127 10.449565 10.429622 27 C 8.083586 7.493216 2.473751 9.371927 8.858368 28 C 10.279472 10.050053 3.768673 11.630491 11.427489 29 C 9.398901 8.655086 3.749946 10.668653 10.007268 30 C 10.423437 9.872584 4.258851 11.734922 11.240854 31 C 11.765844 11.086571 5.685745 13.061301 12.442731 32 H 2.761963 3.826877 4.305871 3.979015 4.792613 33 H 4.117499 4.453790 3.623404 5.440114 5.704459 34 H 2.948088 4.201563 4.643206 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579346 4.944278 36 H 3.389070 2.933425 5.317400 4.164097 3.785492 37 H 4.564718 4.566465 4.301993 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348697 4.695156 7.058868 4.013366 5.210068 43 H 7.541532 8.249669 2.209993 8.886757 9.511148 44 H 5.392500 4.653840 8.080495 5.858782 5.166837 45 H 9.207574 9.450945 2.733345 10.575039 10.795987 46 H 7.326638 6.542186 2.658613 8.566858 7.892340 47 H 11.205720 11.074153 4.641507 12.567281 12.451740 48 H 9.739357 8.740275 4.614599 10.950926 10.054590 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761894 8.799299 0.000000 24 C 7.886245 2.532456 9.735846 0.000000 25 C 2.086434 7.654708 5.205134 8.112642 0.000000 26 C 8.909295 3.020020 11.032711 1.398886 9.209009 27 C 8.119567 3.764359 9.686107 1.398585 8.008248 28 C 9.988950 4.399601 12.127847 2.417355 10.085500 29 C 9.289040 4.943648 10.911615 2.417915 8.997864 30 C 10.165408 5.203435 12.077596 2.792526 9.993118 31 C 11.419075 6.606939 13.342014 4.219440 11.104157 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650574 3.879577 34 H 2.642877 4.400801 5.188586 5.927305 4.126346 35 H 6.314426 4.843175 5.707572 4.821369 6.492532 36 H 5.973649 5.788562 4.300938 6.341787 6.424289 37 H 6.864329 4.693493 5.911399 5.330653 7.509963 38 H 3.744681 5.588628 5.044688 5.591310 3.222823 39 H 4.670518 7.182332 3.363508 7.316372 4.219323 40 H 4.586931 8.499819 2.156208 9.956151 5.816190 41 H 5.638004 9.353355 2.136689 9.739548 5.280779 42 H 1.077129 6.817862 4.894081 8.228457 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438342 44 H 3.127194 8.502547 5.730911 8.723071 1.077017 45 H 9.006377 2.722206 11.278184 2.156294 9.524934 46 H 7.535278 4.024985 8.783373 2.139035 7.321000 47 H 10.824891 5.058449 13.115067 3.397051 10.979411 48 H 9.656245 5.881782 11.060898 3.397835 9.150849 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992688 6.805574 6.223932 7.036251 34 H 6.921580 6.437934 8.156831 7.749684 8.526877 35 H 6.170788 4.572769 7.095828 5.753441 6.921192 36 H 7.649781 6.266608 8.689793 7.495035 8.626094 37 H 6.513925 5.464377 7.587814 6.704150 7.674520 38 H 6.889920 5.285901 7.752681 6.363097 7.526816 39 H 8.694267 6.918757 9.574095 7.988485 9.264271 40 H 11.120959 10.205848 12.350383 11.529913 12.542389 41 H 11.113014 9.383742 12.036154 10.452869 11.739902 42 H 9.186275 8.616889 10.345241 9.841758 10.648054 43 H 2.911306 4.307342 4.244289 5.305647 5.283323 44 H 9.822304 8.478613 10.597165 9.359913 10.388425 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353758 3.321064 0.000000 34 H 9.896269 2.563570 1.772995 0.000000 35 H 8.156657 3.051466 4.239081 4.683858 0.000000 36 H 9.894956 2.504063 4.717407 4.515155 1.770931 37 H 8.972077 2.479232 4.892859 4.822441 1.768374 38 H 8.698468 4.021747 2.540862 3.480894 3.450640 39 H 10.410060 4.273444 4.487587 4.651953 3.447233 40 H 13.895253 4.515571 6.118432 4.701897 6.463248 41 H 12.877271 5.761164 6.552454 6.205406 5.490126 42 H 11.947957 4.685828 3.632257 2.541239 6.706207 43 H 6.616600 5.156178 4.594621 5.160998 5.901272 44 H 11.411762 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863954 6.895716 6.655755 46 H 4.585743 5.542425 4.546401 5.975019 3.686280 47 H 2.666960 8.938336 7.671299 8.973338 8.122368 48 H 2.667270 8.012599 6.738326 8.308533 5.951023 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987685 6.187953 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208426 6.989268 4.556682 5.338031 4.228553 43 H 6.830613 5.666807 6.563655 8.233916 9.337636 44 H 7.101287 8.264538 3.740181 4.576382 6.584162 45 H 7.984602 6.762860 7.384499 9.194506 11.159275 46 H 5.409922 4.812829 4.422481 5.913447 9.450798 47 H 9.684513 8.516941 8.763534 10.624107 13.250550 48 H 7.715705 7.083226 6.482904 7.969853 11.868045 41 42 43 44 45 41 H 0.000000 42 H 6.128283 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476657 4.155445 9.289783 0.000000 45 H 11.552521 9.163666 2.249091 10.215585 0.000000 46 H 8.370961 8.092428 4.774349 7.763921 4.281442 47 H 13.082164 11.136252 4.693240 11.498784 2.449258 48 H 10.394256 10.294712 6.323540 9.403940 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259985559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861776681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3332 2925. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000732 -0.000003386 -0.000001960 2 9 0.000000371 -0.000003518 -0.000000941 3 9 0.000000238 -0.000000186 -0.000000666 4 8 -0.000000365 0.000001451 0.000000607 5 7 -0.000000859 -0.000001819 0.000003076 6 7 0.000000256 0.000000163 -0.000001501 7 7 -0.000000587 -0.000000213 0.000003997 8 7 -0.000001136 -0.000002516 0.000005528 9 7 -0.000000398 0.000005170 0.000000575 10 6 0.000000070 -0.000000261 0.000000026 11 6 0.000000464 -0.000000723 -0.000001889 12 6 -0.000000271 -0.000001909 0.000001317 13 6 0.000000082 -0.000000290 -0.000000094 14 6 0.000000724 0.000001051 -0.000003246 15 6 0.000000558 -0.000000986 -0.000001798 16 6 0.000000144 -0.000001892 -0.000000656 17 6 -0.000000067 0.000001361 0.000000072 18 6 0.000000239 -0.000000692 -0.000001352 19 6 0.000000439 -0.000001893 -0.000000772 20 6 -0.000000068 0.000001420 -0.000000108 21 6 -0.000000814 -0.000003007 0.000003658 22 6 0.000000441 -0.000002446 -0.000001520 23 6 0.000000037 -0.000000260 -0.000000498 24 6 0.000000268 0.000000631 -0.000000925 25 6 -0.000001271 -0.000000759 0.000005114 26 6 0.000000285 -0.000000029 -0.000000888 27 6 0.000000033 0.000002522 -0.000000641 28 6 0.000000098 0.000001142 -0.000000597 29 6 -0.000000099 0.000003679 -0.000000071 30 6 -0.000000107 0.000003019 -0.000000253 31 6 -0.000000425 0.000004225 0.000000359 32 1 0.000000731 -0.000001940 -0.000002492 33 1 -0.000000322 -0.000001662 0.000001691 34 1 0.000000003 -0.000003276 0.000000707 35 1 0.000000506 0.000002235 -0.000002648 36 1 0.000000731 0.000001335 -0.000003300 37 1 0.000001038 0.000000742 -0.000004551 38 1 -0.000000514 0.000001451 0.000001915 39 1 -0.000000191 0.000002636 0.000000384 40 1 0.000000446 -0.000003180 -0.000001176 41 1 -0.000000170 0.000002703 0.000000097 42 1 -0.000000432 -0.000004346 0.000002943 43 1 0.000000558 -0.000003423 -0.000001669 44 1 -0.000001521 0.000000436 0.000006254 45 1 0.000000391 -0.000001478 -0.000001320 46 1 -0.000000046 0.000003007 -0.000000451 47 1 0.000000107 0.000000596 -0.000000594 48 1 -0.000000328 0.000005117 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000057 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.73D-11 DEPred=-2.48D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.13187568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Quartic linear search produced a step of -0.17740. Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R47 2.64348 0.00000 -0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 -0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 -0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 -0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 -0.00000 0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 -0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 -0.00000 -0.00000 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0.00000 2.09063 A76 2.10029 -0.00000 -0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 -0.00000 -0.00000 0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 -0.00000 0.00000 0.00000 2.09330 A82 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 0.00000 0.00000 -0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 -0.00000 0.00000 1.31515 D8 3.02634 -0.00000 -0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 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0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92047 0.00000 -0.00000 -0.00000 -0.00000 -0.92047 D31 1.23290 0.00000 -0.00000 -0.00000 -0.00000 1.23290 D32 -3.00053 0.00000 -0.00000 -0.00000 -0.00000 -3.00053 D33 -2.98168 -0.00000 -0.00000 -0.00000 -0.00000 -2.98168 D34 -0.82831 -0.00000 -0.00000 -0.00000 -0.00000 -0.82831 D35 1.22144 -0.00000 -0.00000 -0.00000 -0.00000 1.22144 D36 1.17438 -0.00000 -0.00000 -0.00000 -0.00000 1.17438 D37 -2.95543 -0.00000 -0.00000 -0.00000 -0.00000 -2.95544 D38 -0.90568 -0.00000 -0.00000 -0.00000 -0.00000 -0.90568 D39 1.28834 -0.00000 0.00000 0.00000 0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 0.00000 0.00000 -0.79386 D41 -2.89777 -0.00000 -0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 0.00000 0.00000 -2.94925 D43 1.25173 0.00000 0.00000 0.00000 0.00000 1.25173 D44 -0.85218 0.00000 0.00000 0.00000 0.00000 -0.85218 D45 -0.83376 0.00000 0.00000 0.00000 0.00000 -0.83375 D46 -2.91596 0.00000 0.00000 0.00000 0.00000 -2.91596 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03833 0.00000 -0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 0.00000 -0.00000 -0.00000 -0.00000 0.10363 D50 1.18571 -0.00000 -0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 -0.00000 -0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 -0.00000 -0.00000 -0.00000 -0.93555 D53 2.20642 0.00000 -0.00000 -0.00000 -0.00000 2.20641 D54 1.12704 0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97208 0.00000 -0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 0.00000 0.00000 0.00000 0.00000 -1.04040 D58 -3.13951 -0.00000 -0.00000 0.00000 0.00000 -3.13951 D59 1.04899 0.00000 0.00000 0.00000 0.00000 1.04899 D60 -3.11231 0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 -0.00000 -0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84717 -0.00000 -0.00000 -0.00001 -0.00001 1.84716 D64 -1.28745 -0.00000 -0.00000 -0.00000 -0.00001 -1.28746 D65 -2.27401 -0.00000 -0.00000 -0.00001 -0.00001 -2.27402 D66 0.87456 -0.00000 -0.00000 -0.00000 -0.00001 0.87455 D67 -0.18417 -0.00000 -0.00000 -0.00001 -0.00001 -0.18418 D68 2.96440 -0.00000 -0.00000 -0.00000 -0.00001 2.96439 D69 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D70 3.13919 0.00000 0.00000 -0.00000 0.00000 3.13919 D71 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D72 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D73 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D74 0.00717 -0.00000 0.00000 0.00000 0.00000 0.00717 D75 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D76 -3.13407 -0.00000 -0.00000 -0.00000 -0.00000 -3.13407 D77 3.13600 -0.00000 -0.00000 -0.00000 -0.00000 3.13600 D78 -0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 -0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 -0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D82 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D84 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13840 -0.00000 -0.00000 0.00000 0.00000 -3.13840 D87 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D88 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -3.05883 -0.00000 -0.00001 0.00001 0.00000 -3.05883 D90 0.08257 -0.00000 -0.00001 0.00001 0.00000 0.08257 D91 0.08580 -0.00000 -0.00001 0.00001 0.00000 0.08580 D92 -3.05599 -0.00000 -0.00001 0.00001 0.00000 -3.05599 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 0.00000 -0.00000 0.00000 -0.00000 -0.00285 D96 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 -0.00000 0.00000 -0.00000 0.00889 D103 0.00273 0.00000 -0.00000 0.00000 0.00000 0.00273 D104 -3.13251 -0.00000 -0.00000 0.00000 0.00000 -3.13251 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 -0.00000 -0.00000 0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00486 0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D119 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D121 0.00074 0.00000 -0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.477653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570510 2.601830 2 9 0 -3.556456 -0.945743 1.733662 3 9 0 -6.924675 -0.955654 -1.506384 4 8 0 -0.782363 0.315531 -1.214387 5 7 0 -2.183181 1.986170 0.810084 6 7 0 1.563174 -1.044160 0.236821 7 7 0 -1.974611 2.727564 -0.298804 8 7 0 -3.796962 3.457343 0.804320 9 7 0 8.658689 0.774900 -1.744832 10 6 0 -1.502783 -0.184668 -0.115630 11 6 0 -0.864158 -1.546707 0.272609 12 6 0 -1.375813 0.813212 1.054986 13 6 0 -2.968338 -0.395543 -0.486548 14 6 0 -0.773676 -2.474263 -0.935781 15 6 0 0.491472 -1.365349 0.888599 16 6 0 -3.929329 -0.768450 0.445790 17 6 0 -3.407581 -0.220049 -1.795906 18 6 0 2.655854 -0.935376 1.065372 19 6 0 -5.260857 -0.963147 0.138697 20 6 0 -4.734909 -0.405270 -2.157412 21 6 0 -3.278554 2.424603 1.443614 22 6 0 2.396177 -1.184063 2.385807 23 6 0 -5.638402 -0.773935 -1.178603 24 6 0 3.952381 -0.572935 0.483680 25 6 0 -2.967396 3.596910 -0.254055 26 6 0 5.120592 -0.540811 1.252533 27 6 0 4.028770 -0.250223 -0.875018 28 6 0 6.331273 -0.193814 0.685538 29 6 0 5.234892 0.097450 -1.453344 30 6 0 6.394909 0.127977 -0.674328 31 6 0 7.643796 0.485064 -1.264967 32 1 0 -1.519389 -1.987156 1.024923 33 1 0 -0.332464 1.112525 1.137374 34 1 0 -1.699285 0.378658 1.995716 35 1 0 -0.097712 -2.051149 -1.674371 36 1 0 -1.754214 -2.608791 -1.389359 37 1 0 -0.395097 -3.448632 -0.632378 38 1 0 -1.020615 1.253147 -1.304481 39 1 0 -2.679140 0.062802 -2.540888 40 1 0 -5.972220 -1.247808 0.898232 41 1 0 -5.068742 -0.268257 -3.174904 42 1 0 -3.646967 1.972259 2.349078 43 1 0 3.070682 -1.162168 3.224204 44 1 0 -3.088496 4.355627 -1.008806 45 1 0 5.089035 -0.794181 2.302655 46 1 0 3.126083 -0.275580 -1.466777 47 1 0 7.228955 -0.172738 1.286087 48 1 0 5.285583 0.346203 -2.503466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522105 4.239976 6.279265 0.000000 5 N 4.942345 3.366748 6.041698 2.975199 0.000000 6 N 2.557715 5.334869 8.665458 3.075111 4.852495 7 N 5.854585 4.486238 6.287088 2.842121 1.350110 8 N 7.009113 4.506515 5.881877 4.799371 2.183728 9 N 9.329629 12.816797 15.680972 9.467093 11.204504 10 C 3.788362 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343817 2.384487 3.809189 12 C 3.545004 2.882660 6.362340 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411195 2.823169 14 C 3.953959 4.148031 6.361332 2.803685 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288661 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196507 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248161 9.919721 4.310847 5.658344 19 C 6.518454 2.334353 2.339793 4.850027 4.315243 20 C 7.350032 4.101380 2.349859 4.126920 4.586538 21 C 5.786248 3.394199 5.781247 4.212378 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460363 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621291 11.064229 5.107897 6.655876 25 C 6.973544 4.993367 6.160700 4.057592 2.083715 26 C 4.694503 8.699806 12.364148 6.454758 7.741220 27 C 4.962211 8.051373 10.994281 4.856156 6.813909 28 C 6.065378 9.971517 13.457529 7.380581 8.789981 29 C 6.276753 9.409200 12.205199 6.025945 7.982366 30 C 6.749415 10.294705 13.389469 7.200006 8.901685 31 C 8.172471 11.682664 14.641526 8.428016 10.155227 32 H 2.789562 2.395098 6.057114 3.295464 4.034116 33 H 3.240582 3.871195 7.397571 2.523567 2.072566 34 H 3.183496 2.296039 6.430380 3.339085 2.055231 35 H 4.384613 4.979912 6.916340 2.506293 5.178962 36 H 4.821518 3.970777 5.429569 3.086546 5.112263 37 H 3.909505 4.675125 7.043736 3.828529 5.900425 38 H 5.132738 4.527242 6.306940 0.971598 2.521958 39 H 6.389904 4.478686 4.486872 2.328355 3.895425 40 H 6.936104 2.573928 2.602825 5.817371 4.982289 41 H 8.297627 5.180735 2.588621 4.749471 5.411934 42 H 5.647368 2.983565 5.846420 4.863022 2.123997 43 H 2.443171 6.796139 11.060210 6.060580 6.583546 44 H 7.927250 5.987040 6.570659 4.656489 3.121263 45 H 4.424298 8.665520 12.604129 6.933568 7.927373 46 H 4.889409 7.439641 10.073818 3.960943 6.203861 47 H 6.763424 10.822336 14.447702 8.406664 9.668287 48 H 7.096959 9.889592 12.319878 6.203437 8.333759 6 7 8 9 10 6 N 0.000000 7 N 5.198915 0.000000 8 N 7.022580 2.251759 0.000000 9 N 7.588298 10.907381 12.993725 0.000000 10 C 3.203598 2.955888 4.401569 10.335888 0.000000 11 C 2.479067 4.452978 5.824480 10.007224 1.553615 12 C 3.571676 2.419928 3.593915 10.417853 1.543447 13 C 4.634498 3.282764 4.147009 11.753339 1.526401 14 C 2.980110 5.376522 6.881290 10.009052 2.538994 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503387 4.073998 4.243040 12.870079 2.558148 17 C 5.433189 3.603213 4.520620 12.107329 2.540244 18 C 1.375602 6.059646 7.810439 6.845167 4.387777 19 C 6.825217 4.961065 4.703910 14.153524 3.846275 20 C 6.768040 4.570373 4.956952 13.451820 3.829383 21 C 6.077088 2.197288 1.320604 12.465371 3.520355 22 C 2.309027 6.450717 7.899286 7.753629 4.738972 23 C 7.344327 5.143725 5.022608 14.391883 4.310510 24 C 2.447714 6.828969 8.740610 5.378871 5.501703 25 C 6.504349 1.320374 1.351967 12.056202 4.057658 26 C 3.733665 7.964347 9.783092 4.820105 6.772577 27 C 2.818810 6.726056 8.820901 4.821161 5.583820 28 C 4.864073 8.859520 10.766903 3.501709 7.874922 29 C 4.200172 7.760631 9.897489 3.502326 6.874978 30 C 5.054678 8.771986 10.823369 2.586346 7.923600 31 C 6.447314 9.923509 12.000305 1.159432 9.242804 32 H 3.318514 4.918136 5.905808 10.903841 2.133095 33 H 3.009274 2.714333 4.196646 9.447853 2.149971 34 H 3.970108 3.295145 3.911262 11.019815 2.194021 35 H 2.724926 5.315170 7.083208 9.201416 2.808496 36 H 4.012181 5.451107 6.766315 10.954646 2.749904 37 H 3.220530 6.383693 7.831301 10.052204 3.485320 38 H 3.785392 2.023710 4.124757 9.701110 1.926958 39 H 5.190207 3.553064 4.895187 11.388026 2.706831 40 H 7.567106 5.763450 5.184497 15.004687 4.704684 41 H 7.498279 5.178855 5.597476 13.841085 4.699171 42 H 6.380124 3.221573 2.148080 13.023936 3.914670 43 H 3.348277 7.279874 8.623238 7.724595 5.746875 44 H 7.235145 2.096529 2.143890 12.302833 4.891476 45 H 4.094125 8.310558 9.964005 5.620195 7.047813 46 H 2.436319 6.033251 8.186644 5.638310 4.822890 47 H 5.827643 9.779022 11.618108 3.482617 8.843540 48 H 4.826864 7.952473 10.154470 3.483841 7.215642 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650110 1.392175 3.571940 4.870410 18 C 3.659601 4.394542 5.859301 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855180 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431470 5.994566 5.374465 22 C 3.902166 4.470805 6.135977 4.769227 2.429485 23 C 5.049416 5.067309 2.784126 5.159035 6.496033 24 C 4.918519 5.535110 6.990649 5.288245 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155765 26 C 6.147301 6.638952 8.275041 6.577944 4.716044 27 C 5.190247 5.836551 7.009390 5.292781 4.106864 28 C 7.333148 7.781373 9.375354 7.636061 5.959615 29 C 6.548326 7.106718 8.274704 6.556254 5.488580 30 C 7.509682 7.990256 9.379752 7.630768 6.286759 31 C 8.881301 9.318970 10.677022 8.928595 7.695299 32 H 1.090549 2.804207 2.630063 2.153536 2.109215 33 H 2.846407 1.088556 3.443723 4.166256 2.623093 34 H 2.715431 1.085561 2.893358 4.193993 3.011093 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426272 2.679705 3.753732 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039775 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756034 6.230381 5.513556 43 H 4.933837 5.327189 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211874 7.010413 45 H 6.334658 6.777510 8.535798 6.905181 4.843901 46 H 4.534673 5.273692 6.173914 4.508247 3.698185 47 H 8.271240 8.664152 10.352617 8.618342 6.853758 48 H 7.007782 7.566695 8.529089 6.864931 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742689 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408042 4.183937 6.830060 4.136325 4.805886 22 C 6.629360 7.218009 1.368512 7.983012 8.491156 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884226 7.712982 1.466531 9.227949 9.081436 25 C 4.524541 4.140078 7.341897 5.119408 4.771196 26 C 9.088659 9.062318 2.503127 10.449569 10.429621 27 C 8.083590 7.493215 2.473752 9.371929 8.858365 28 C 10.279477 10.050052 3.768673 11.630494 11.427487 29 C 9.398906 8.655085 3.749946 10.668655 10.007265 30 C 10.423442 9.872583 4.258851 11.734925 11.240851 31 C 11.765849 11.086569 5.685745 13.061304 12.442728 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623413 5.440113 5.704457 34 H 2.948088 4.201562 4.643216 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944274 36 H 3.389063 2.933426 5.317398 4.164090 3.785491 37 H 4.564714 4.566466 4.301989 5.517954 5.515591 38 H 3.951066 2.847704 4.891038 4.997437 4.156178 39 H 3.342784 1.079644 6.516412 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837101 3.391125 1.079587 42 H 3.348689 4.695148 7.058880 4.013357 5.210058 43 H 7.541534 8.249665 2.209994 8.886760 9.511147 44 H 5.392497 4.653833 8.080500 5.858778 5.166828 45 H 9.207578 9.450943 2.733346 10.575043 10.795986 46 H 7.326642 6.542185 2.658613 8.566859 7.892337 47 H 11.205725 11.074152 4.641507 12.567286 12.451738 48 H 9.739361 8.740274 4.614599 10.950928 10.054587 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761885 8.799300 0.000000 24 C 7.886263 2.532457 9.735847 0.000000 25 C 2.086434 7.654704 5.205127 8.112656 0.000000 26 C 8.909313 3.020021 11.032712 1.398886 9.209023 27 C 8.119590 3.764359 9.686106 1.398585 8.008269 28 C 9.988973 4.399602 12.127848 2.417355 10.085519 29 C 9.289067 4.943648 10.911614 2.417915 8.997891 30 C 10.165435 5.203435 12.077596 2.792526 9.993142 31 C 11.419105 6.606939 13.342013 4.219440 11.104185 32 H 4.767975 4.222394 4.826355 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650590 3.879577 34 H 2.642877 4.400804 5.188585 5.927319 4.126345 35 H 6.314424 4.843176 5.707566 4.821364 6.492531 36 H 5.973642 5.788564 4.300933 6.341783 6.424286 37 H 6.864325 4.693497 5.911397 5.330646 7.509961 38 H 3.744680 5.588620 5.044687 5.591313 3.222822 39 H 4.670510 7.182327 3.363508 7.316368 4.219315 40 H 4.586925 8.499824 2.156208 9.956155 5.816186 41 H 5.637994 9.353352 2.136689 9.739544 5.280770 42 H 1.077129 6.817866 4.894070 8.228476 3.142867 43 H 7.506545 1.076265 9.766451 2.938547 8.438335 44 H 3.127194 8.502541 5.730904 8.723084 1.077017 45 H 9.006391 2.722207 11.278186 2.156294 9.524943 46 H 7.535300 4.024985 8.783371 2.139035 7.321022 47 H 10.824913 5.058450 13.115068 3.397051 10.979430 48 H 9.656274 5.881783 11.060896 3.397835 9.150880 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447151 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699351 4.992711 6.805591 6.223957 7.036274 34 H 6.921594 6.437951 8.156847 7.749703 8.526896 35 H 6.170784 4.572762 7.095823 5.753433 6.921185 36 H 7.649778 6.266602 8.689788 7.495027 8.626088 37 H 6.513919 5.464366 7.587806 6.704137 7.674508 38 H 6.889922 5.285910 7.752685 6.363109 7.526825 39 H 8.694263 6.918754 9.574091 7.988482 9.264268 40 H 11.120965 10.205851 12.350388 11.529917 12.542393 41 H 11.113010 9.383737 12.036149 10.452864 11.739897 42 H 9.186295 8.616911 10.345265 9.841785 10.648081 43 H 2.911306 4.307342 4.244289 5.305647 5.283324 44 H 9.822316 8.478634 10.597183 9.359940 10.388449 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353782 3.321063 0.000000 34 H 9.896289 2.563567 1.772995 0.000000 35 H 8.156649 3.051466 4.239086 4.683859 0.000000 36 H 9.894949 2.504063 4.717409 4.515152 1.770931 37 H 8.972064 2.479232 4.892862 4.822440 1.768374 38 H 8.698478 4.021748 2.540862 3.480894 3.450643 39 H 10.410056 4.273448 4.487585 4.651952 3.447232 40 H 13.895257 4.515573 6.118432 4.701897 6.463242 41 H 12.877265 5.761168 6.552452 6.205404 5.490122 42 H 11.947987 4.685823 3.632258 2.541239 6.706203 43 H 6.616601 5.156179 4.594615 5.160999 5.901274 44 H 11.411791 6.843175 4.766499 5.174297 7.101729 45 H 4.570690 6.835719 5.863963 6.895727 6.655753 46 H 4.585742 5.542424 4.546426 5.975036 3.686271 47 H 2.666959 8.938335 7.671315 8.973354 8.122363 48 H 2.667270 8.012598 6.738354 8.308554 5.951013 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790587 0.000000 39 H 3.052689 4.603198 2.386698 0.000000 40 H 4.987677 6.187948 5.968678 4.938585 0.000000 41 H 4.433098 6.198562 4.711739 2.494348 4.285583 42 H 6.208417 6.989263 4.556681 5.338022 4.228544 43 H 6.830615 5.666812 6.563645 8.233910 9.337642 44 H 7.101285 8.264537 3.740180 4.576374 6.584159 45 H 7.984600 6.762857 7.384497 9.194502 11.159281 46 H 5.409914 4.812816 4.422493 5.913445 9.450800 47 H 9.684508 8.516934 8.763538 10.624103 13.250556 48 H 7.715696 7.083210 6.482919 7.969851 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128273 0.000000 43 H 10.392202 7.464401 0.000000 44 H 5.476647 4.155445 9.289774 0.000000 45 H 11.552518 9.163682 2.249092 10.215592 0.000000 46 H 8.370956 8.092449 4.774349 7.763943 4.281442 47 H 13.082160 11.136276 4.693241 11.498801 2.449258 48 H 10.394250 10.294740 6.323541 9.403972 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259495919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861286931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3109 587. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003271 -0.000002068 2 9 0.000000372 -0.000003535 -0.000000904 3 9 0.000000160 -0.000000201 -0.000000683 4 8 -0.000000221 0.000001428 0.000000648 5 7 -0.000000438 -0.000001894 0.000003005 6 7 0.000000363 0.000000211 -0.000001366 7 7 -0.000001101 -0.000000283 0.000004035 8 7 -0.000001126 -0.000002272 0.000004965 9 7 -0.000000408 0.000005223 0.000000584 10 6 0.000000014 -0.000000345 -0.000000010 11 6 0.000000495 -0.000000651 -0.000001889 12 6 -0.000000265 -0.000001859 0.000001352 13 6 0.000000047 -0.000000307 -0.000000230 14 6 0.000000695 0.000001032 -0.000003196 15 6 0.000000457 -0.000001062 -0.000001780 16 6 0.000000258 -0.000001909 -0.000000613 17 6 -0.000000102 0.000001352 0.000000073 18 6 0.000000359 -0.000000535 -0.000001299 19 6 0.000000287 -0.000001904 -0.000000796 20 6 -0.000000044 0.000001408 -0.000000075 21 6 -0.000000664 -0.000003078 0.000003690 22 6 0.000000580 -0.000002589 -0.000001744 23 6 0.000000150 -0.000000209 -0.000000570 24 6 0.000000165 0.000000583 -0.000000909 25 6 -0.000001208 -0.000000508 0.000005320 26 6 0.000000185 0.000000001 -0.000000971 27 6 -0.000000018 0.000002431 -0.000000483 28 6 0.000000085 0.000001079 -0.000000495 29 6 -0.000000249 0.000003703 -0.000000134 30 6 -0.000000152 0.000002997 -0.000000116 31 6 -0.000000172 0.000004235 0.000000225 32 1 0.000000705 -0.000001927 -0.000002488 33 1 -0.000000325 -0.000001657 0.000001677 34 1 0.000000004 -0.000003322 0.000000781 35 1 0.000000531 0.000002267 -0.000002684 36 1 0.000000718 0.000001331 -0.000003315 37 1 0.000001046 0.000000735 -0.000004559 38 1 -0.000000512 0.000001433 0.000001945 39 1 -0.000000248 0.000002586 0.000000420 40 1 0.000000427 -0.000003180 -0.000001143 41 1 -0.000000170 0.000002690 0.000000132 42 1 -0.000000526 -0.000004435 0.000003158 43 1 0.000000577 -0.000003434 -0.000001677 44 1 -0.000001520 0.000000342 0.000006347 45 1 0.000000389 -0.000001493 -0.000001310 46 1 -0.000000036 0.000003043 -0.000000456 47 1 0.000000121 0.000000591 -0.000000614 48 1 -0.000000316 0.000005161 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001891 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 0.000000028 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.73D-11 DEPred=-6.48D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.90157479D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 -0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 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-0.00160 D121 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.653920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570528 2.601823 2 9 0 -3.556453 -0.945738 1.733665 3 9 0 -6.924681 -0.955648 -1.506372 4 8 0 -0.782366 0.315528 -1.214394 5 7 0 -2.183173 1.986170 0.810081 6 7 0 1.563172 -1.044161 0.236818 7 7 0 -1.974608 2.727561 -0.298809 8 7 0 -3.796950 3.457347 0.804323 9 7 0 8.658687 0.774917 -1.744820 10 6 0 -1.502783 -0.184670 -0.115634 11 6 0 -0.864160 -1.546710 0.272603 12 6 0 -1.375807 0.813210 1.054981 13 6 0 -2.968341 -0.395543 -0.486548 14 6 0 -0.773678 -2.474264 -0.935788 15 6 0 0.491470 -1.365355 0.888594 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407587 -0.220051 -1.795905 18 6 0 2.655852 -0.935382 1.065369 19 6 0 -5.260859 -0.963141 0.138704 20 6 0 -4.734915 -0.405270 -2.157407 21 6 0 -3.278542 2.424607 1.443616 22 6 0 2.396175 -1.184081 2.385802 23 6 0 -5.638407 -0.773931 -1.178594 24 6 0 3.952380 -0.572937 0.483680 25 6 0 -2.967390 3.596911 -0.254057 26 6 0 5.120586 -0.540795 1.252539 27 6 0 4.028773 -0.250236 -0.875020 28 6 0 6.331268 -0.193795 0.685546 29 6 0 5.234894 0.097442 -1.453344 30 6 0 6.394908 0.127985 -0.674322 31 6 0 7.643795 0.485077 -1.264958 32 1 0 -1.519390 -1.987159 1.024916 33 1 0 -0.332457 1.112521 1.137365 34 1 0 -1.699277 0.378657 1.995712 35 1 0 -0.097713 -2.051150 -1.674378 36 1 0 -1.754217 -2.608790 -1.389368 37 1 0 -0.395101 -3.448635 -0.632387 38 1 0 -1.020616 1.253144 -1.304487 39 1 0 -2.679146 0.062796 -2.540890 40 1 0 -5.972220 -1.247799 0.898242 41 1 0 -5.068751 -0.268259 -3.174898 42 1 0 -3.646951 1.972265 2.349082 43 1 0 3.070681 -1.162193 3.224199 44 1 0 -3.088491 4.355627 -1.008808 45 1 0 5.089026 -0.794155 2.302664 46 1 0 3.126089 -0.275605 -1.466783 47 1 0 7.228946 -0.172705 1.286100 48 1 0 5.285589 0.346185 -2.503467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942351 3.366747 6.041700 2.975198 0.000000 6 N 2.557715 5.334867 8.665459 3.075113 4.852488 7 N 5.854592 4.486236 6.287087 2.842119 1.350110 8 N 7.009118 4.506514 5.881882 4.799371 2.183729 9 N 9.329629 12.816792 15.680978 9.467095 11.204490 10 C 3.788365 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397899 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823170 14 C 3.953956 4.148037 6.361335 2.803682 4.993016 15 C 1.743805 4.156430 7.804038 2.978352 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281718 17 C 6.196507 3.606473 3.604841 2.741675 3.627363 18 C 2.533882 6.248157 9.919721 4.310851 5.658339 19 C 6.518450 2.334353 2.339794 4.850027 4.315244 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786251 3.394199 5.781253 4.212378 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621287 11.064231 5.107900 6.655868 25 C 6.973551 4.993365 6.160702 4.057592 2.083716 26 C 4.694502 8.699797 12.364148 6.454757 7.741203 27 C 4.962211 8.051373 10.994287 4.856163 6.813909 28 C 6.065377 9.971509 13.457529 7.380580 8.789964 29 C 6.276753 9.409199 12.205207 6.025951 7.982363 30 C 6.749415 10.294701 13.389474 7.200008 8.901673 31 C 8.172471 11.682659 14.641531 8.428018 10.155214 32 H 2.789560 2.395101 6.057111 3.295463 4.034118 33 H 3.240591 3.871195 7.397572 2.523566 2.072565 34 H 3.183498 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979917 6.916346 2.506292 5.178961 36 H 4.821516 3.970785 5.429573 3.086542 5.112263 37 H 3.909500 4.675130 7.043737 3.828528 5.900425 38 H 5.132745 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936099 2.573928 2.602825 5.817371 4.982289 41 H 8.297626 5.180735 2.588621 4.749471 5.411937 42 H 5.647370 2.983567 5.846427 4.863023 2.123997 43 H 2.443171 6.796135 11.060208 6.060588 6.583550 44 H 7.927257 5.987038 6.570660 4.656488 3.121264 45 H 4.424297 8.665509 12.604126 6.933566 7.927351 46 H 4.889410 7.439645 10.073828 3.960954 6.203870 47 H 6.763423 10.822326 14.447701 8.406662 9.668264 48 H 7.096960 9.889593 12.319888 6.203445 8.333760 6 7 8 9 10 6 N 0.000000 7 N 5.198911 0.000000 8 N 7.022574 2.251759 0.000000 9 N 7.588298 10.907370 12.993709 0.000000 10 C 3.203596 2.955886 4.401569 10.335886 0.000000 11 C 2.479067 4.452977 5.824481 10.007225 1.553615 12 C 3.571669 2.419928 3.593915 10.417842 1.543447 13 C 4.634498 3.282762 4.147011 11.753340 1.526402 14 C 2.980112 5.376519 6.881291 10.009057 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503386 4.073995 4.243041 12.870078 2.558148 17 C 5.433191 3.603213 4.520625 12.107334 2.540244 18 C 1.375602 6.059645 7.810433 6.845167 4.387777 19 C 6.825217 4.961063 4.703912 14.153525 3.846276 20 C 6.768042 4.570373 4.956958 13.451827 3.829383 21 C 6.077081 2.197287 1.320604 12.465354 3.520357 22 C 2.309027 6.450723 7.899287 7.753629 4.738975 23 C 7.344328 5.143724 5.022613 14.391888 4.310510 24 C 2.447714 6.828965 8.740601 5.378871 5.501703 25 C 6.504345 1.320374 1.351967 12.056189 4.057658 26 C 3.733666 7.964334 9.783072 4.820105 6.772573 27 C 2.818810 6.726059 8.820901 4.821162 5.583823 28 C 4.864074 8.859506 10.766882 3.501709 7.874918 29 C 4.200172 7.760631 9.897486 3.502326 6.874980 30 C 5.054678 8.771978 10.823355 2.586346 7.923599 31 C 6.447315 9.923500 12.000290 1.159432 9.242802 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009265 2.714334 4.196646 9.447838 2.149971 34 H 3.970100 3.295146 3.911263 11.019801 2.194021 35 H 2.724928 5.315167 7.083209 9.201421 2.808496 36 H 4.012183 5.451103 6.766317 10.954651 2.749904 37 H 3.220535 6.383691 7.831302 10.052213 3.485320 38 H 3.785391 2.023708 4.124757 9.701108 1.926957 39 H 5.190210 3.553065 4.895192 11.388034 2.706831 40 H 7.567106 5.763447 5.184498 15.004686 4.704684 41 H 7.498282 5.178856 5.597483 13.841094 4.699171 42 H 6.380116 3.221573 2.148081 13.023917 3.914672 43 H 3.348277 7.279884 8.623242 7.724595 5.746878 44 H 7.235141 2.096529 2.143890 12.302821 4.891475 45 H 4.094126 8.310539 9.963978 5.620195 7.047807 46 H 2.436318 6.033264 8.186655 5.638310 4.822897 47 H 5.827643 9.779003 11.618080 3.482617 8.843535 48 H 4.826863 7.952479 10.154472 3.483841 7.215646 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844049 4.482838 17 C 3.536633 3.650111 1.392175 3.571939 4.870411 18 C 3.659602 4.394537 5.859302 4.258459 2.213747 19 C 4.437279 4.369051 2.443102 4.855185 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431473 5.994568 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429484 23 C 5.049416 5.067310 2.784127 5.159038 6.496033 24 C 4.918520 5.535103 6.990649 5.288247 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155765 26 C 6.147302 6.638937 8.275038 6.577951 4.716044 27 C 5.190248 5.836549 7.009395 5.292781 4.106864 28 C 7.333149 7.781359 9.375352 7.636067 5.959615 29 C 6.548327 7.106714 8.274708 6.556255 5.488580 30 C 7.509683 7.990246 9.379753 7.630773 6.286760 31 C 8.881303 9.318960 10.677023 8.928600 7.695299 32 H 1.090549 2.804209 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623092 34 H 2.715430 1.085561 2.893358 4.193994 3.011089 35 H 2.152355 4.157822 3.520295 1.086954 2.717770 36 H 2.163876 4.222335 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753730 3.735310 39 H 3.714893 3.897705 2.124624 3.555817 4.884033 40 H 5.154906 5.039775 3.415740 5.647364 6.464767 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756039 6.230385 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334659 6.777492 8.535792 6.905190 4.843902 46 H 4.534673 5.273697 6.173923 4.508242 3.698185 47 H 8.271241 8.664135 10.352613 8.618350 6.853759 48 H 7.007783 7.566694 8.529095 6.864931 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742691 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408044 4.183942 6.830054 4.136328 4.805892 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712985 1.466531 9.227948 9.081440 25 C 4.524540 4.140081 7.341894 5.119408 4.771199 26 C 9.088654 9.062319 2.503127 10.449565 10.429622 27 C 8.083593 7.493222 2.473752 9.371933 8.858373 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398908 8.655093 3.749946 10.668659 10.007274 30 C 10.423441 9.872588 4.258851 11.734925 11.240857 31 C 11.765848 11.086575 5.685745 13.061305 12.442734 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623408 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234828 5.203656 35 H 4.563084 3.784568 4.041444 5.579347 4.944278 36 H 3.389070 2.933424 5.317399 4.164097 3.785491 37 H 4.564718 4.566464 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891041 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348693 4.695154 7.058871 4.013362 5.210065 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392495 4.653835 8.080499 5.858776 5.166830 45 H 9.207571 9.450941 2.733346 10.575036 10.795985 46 H 7.326648 6.542196 2.658614 8.566866 7.892348 47 H 11.205719 11.074152 4.641507 12.567281 12.451739 48 H 9.739366 8.740284 4.614599 10.950934 10.054598 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761890 8.799299 0.000000 24 C 7.886252 2.532456 9.735848 0.000000 25 C 2.086434 7.654709 5.205129 8.112650 0.000000 26 C 8.909292 3.020019 11.032710 1.398886 9.209006 27 C 8.119588 3.764359 9.686113 1.398585 8.008272 28 C 9.988951 4.399601 12.127848 2.417355 10.085501 29 C 9.289062 4.943649 10.911620 2.417915 8.997891 30 C 10.165420 5.203435 12.077600 2.792527 9.993132 31 C 11.419089 6.606939 13.342018 4.219440 11.104173 32 H 4.767977 4.222393 4.826352 5.677432 5.908834 33 H 3.239564 3.778678 6.088963 4.650581 3.879577 34 H 2.642877 4.400801 5.188586 5.927309 4.126346 35 H 6.314425 4.843175 5.707572 4.821367 6.492530 36 H 5.973646 5.788563 4.300938 6.341786 6.424285 37 H 6.864327 4.693495 5.911399 5.330650 7.509961 38 H 3.744680 5.588627 5.044688 5.591314 3.222821 39 H 4.670516 7.182331 3.363508 7.316373 4.219319 40 H 4.586927 8.499820 2.156208 9.956153 5.816186 41 H 5.638001 9.353354 2.136689 9.739549 5.280774 42 H 1.077129 6.817863 4.894077 8.228464 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438342 44 H 3.127194 8.502547 5.730905 8.723080 1.077017 45 H 9.006364 2.722205 11.278182 2.156294 9.524921 46 H 7.535308 4.024987 8.783381 2.139035 7.321036 47 H 10.824886 5.058449 13.115067 3.397051 10.979406 48 H 9.656275 5.881783 11.060905 3.397835 9.150886 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490507 8.366443 33 H 5.699334 4.992708 6.805574 6.223951 7.036261 34 H 6.921577 6.437947 8.156830 7.749696 8.526884 35 H 6.170790 4.572761 7.095830 5.753434 6.921190 36 H 7.649784 6.266602 8.689794 7.495029 8.626092 37 H 6.513930 5.464365 7.587817 6.704139 7.674516 38 H 6.889917 5.285917 7.752681 6.363113 7.526824 39 H 8.694266 6.918764 9.574095 7.988491 9.264275 40 H 11.120960 10.205854 12.350384 11.529919 12.542392 41 H 11.113013 9.383746 12.036154 10.452875 11.739905 42 H 9.186273 8.616907 10.345242 9.841778 10.648065 43 H 2.911304 4.307343 4.244288 5.305648 5.283324 44 H 9.822301 8.478639 10.597166 9.359941 10.388441 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353768 3.321065 0.000000 34 H 9.896276 2.563570 1.772995 0.000000 35 H 8.156654 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972072 2.479231 4.892861 4.822441 1.768374 38 H 8.698477 4.021748 2.540861 3.480893 3.450641 39 H 10.410064 4.273444 4.487586 4.651953 3.447233 40 H 13.895257 4.515572 6.118432 4.701898 6.463249 41 H 12.877274 5.761164 6.552453 6.205406 5.490126 42 H 11.947969 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160997 5.901272 44 H 11.411780 6.843176 4.766500 5.174297 7.101727 45 H 4.570690 6.835720 5.863942 6.895706 6.655761 46 H 4.585742 5.542424 4.546430 5.975039 3.686266 47 H 2.666960 8.938337 7.671294 8.973334 8.122371 48 H 2.667270 8.012598 6.738351 8.308550 5.951012 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931908 4.790585 0.000000 39 H 3.052682 4.603194 2.386701 0.000000 40 H 4.987686 6.187953 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208423 6.989266 4.556681 5.338028 4.228549 43 H 6.830613 5.666808 6.563654 8.233915 9.337637 44 H 7.101283 8.264535 3.740179 4.576378 6.584157 45 H 7.984608 6.762872 7.384490 9.194503 11.159273 46 H 5.409910 4.812808 4.422508 5.913457 9.450806 47 H 9.684516 8.516948 8.763530 10.624105 13.250550 48 H 7.715695 7.083208 6.482927 7.969863 11.868053 41 42 43 44 45 41 H 0.000000 42 H 6.128281 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476651 4.155445 9.289784 0.000000 45 H 11.552518 9.163653 2.249088 10.215571 0.000000 46 H 8.370968 8.092455 4.774351 7.763959 4.281442 47 H 13.082163 11.136247 4.693239 11.498779 2.449257 48 H 10.394263 10.294739 6.323542 9.403980 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258845783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860636861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2279 2022. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3323 2921. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000629 -0.000003351 -0.000002029 2 9 0.000000421 -0.000003548 -0.000000888 3 9 0.000000180 -0.000000195 -0.000000679 4 8 -0.000000226 0.000001370 0.000000629 5 7 -0.000000513 -0.000001794 0.000002862 6 7 0.000000352 0.000000154 -0.000001340 7 7 -0.000000930 -0.000000065 0.000004050 8 7 -0.000001050 -0.000002230 0.000005062 9 7 -0.000000359 0.000005211 0.000000569 10 6 0.000000046 -0.000000284 -0.000000052 11 6 0.000000527 -0.000000673 -0.000001911 12 6 -0.000000210 -0.000001922 0.000001309 13 6 0.000000110 -0.000000288 -0.000000245 14 6 0.000000712 0.000001032 -0.000003220 15 6 0.000000466 -0.000001044 -0.000001807 16 6 0.000000285 -0.000001899 -0.000000570 17 6 -0.000000148 0.000001352 0.000000021 18 6 0.000000394 -0.000000622 -0.000001393 19 6 0.000000226 -0.000001925 -0.000000825 20 6 -0.000000031 0.000001411 -0.000000048 21 6 -0.000000908 -0.000003039 0.000003741 22 6 0.000000545 -0.000002406 -0.000001725 23 6 0.000000164 -0.000000214 -0.000000604 24 6 0.000000164 0.000000611 -0.000000883 25 6 -0.000001218 -0.000000846 0.000005321 26 6 0.000000168 -0.000000058 -0.000001011 27 6 -0.000000015 0.000002501 -0.000000411 28 6 0.000000069 0.000001100 -0.000000557 29 6 -0.000000178 0.000003707 -0.000000120 30 6 -0.000000085 0.000003008 -0.000000140 31 6 -0.000000358 0.000004200 0.000000288 32 1 0.000000674 -0.000001915 -0.000002466 33 1 -0.000000298 -0.000001685 0.000001689 34 1 -0.000000053 -0.000003291 0.000000836 35 1 0.000000512 0.000002254 -0.000002655 36 1 0.000000713 0.000001328 -0.000003313 37 1 0.000001045 0.000000733 -0.000004558 38 1 -0.000000551 0.000001458 0.000001925 39 1 -0.000000228 0.000002621 0.000000432 40 1 0.000000432 -0.000003189 -0.000001138 41 1 -0.000000158 0.000002696 0.000000155 42 1 -0.000000537 -0.000004450 0.000003161 43 1 0.000000562 -0.000003417 -0.000001657 44 1 -0.000001511 0.000000348 0.000006358 45 1 0.000000404 -0.000001512 -0.000001324 46 1 -0.000000039 0.000003044 -0.000000466 47 1 0.000000126 0.000000563 -0.000000617 48 1 -0.000000319 0.000005161 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006358 RMS 0.000001892 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 0.000000037 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= -9.55D-12 DEPred=-2.65D-12 R= 3.60D+00 Trust test= 3.60D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.59541279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 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3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.372748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743672 -1.570489 2.601841 2 9 0 -3.556462 -0.945748 1.733661 3 9 0 -6.924666 -0.955670 -1.506400 4 8 0 -0.782360 0.315539 -1.214375 5 7 0 -2.183192 1.986175 0.810086 6 7 0 1.563176 -1.044155 0.236828 7 7 0 -1.974613 2.727571 -0.298798 8 7 0 -3.796983 3.457337 0.804302 9 7 0 8.658690 0.774880 -1.744849 10 6 0 -1.502784 -0.184663 -0.115621 11 6 0 -0.864156 -1.546699 0.272621 12 6 0 -1.375823 0.813219 1.054995 13 6 0 -2.968337 -0.395542 -0.486546 14 6 0 -0.773672 -2.474257 -0.935767 15 6 0 0.491474 -1.365337 0.888609 16 6 0 -3.929330 -0.768456 0.445787 17 6 0 -3.407575 -0.220049 -1.795906 18 6 0 2.655858 -0.935369 1.065376 19 6 0 -5.260856 -0.963158 0.138688 20 6 0 -4.734899 -0.405275 -2.157417 21 6 0 -3.278577 2.424600 1.443603 22 6 0 2.396182 -1.184049 2.385812 23 6 0 -5.638396 -0.773946 -1.178613 24 6 0 3.952385 -0.572935 0.483680 25 6 0 -2.967404 3.596911 -0.254062 26 6 0 5.120603 -0.540844 1.252522 27 6 0 4.028765 -0.250196 -0.875012 28 6 0 6.331284 -0.193853 0.685523 29 6 0 5.234886 0.097473 -1.453343 30 6 0 6.394912 0.127967 -0.674337 31 6 0 7.643798 0.485049 -1.264981 32 1 0 -1.519385 -1.987148 1.024936 33 1 0 -0.332475 1.112535 1.137389 34 1 0 -1.699300 0.378665 1.995723 35 1 0 -0.097710 -2.051142 -1.674359 36 1 0 -1.754211 -2.608790 -1.389344 37 1 0 -0.395088 -3.448624 -0.632363 38 1 0 -1.020612 1.253154 -1.304469 39 1 0 -2.679131 0.062807 -2.540884 40 1 0 -5.972221 -1.247823 0.898219 41 1 0 -5.068729 -0.268262 -3.174911 42 1 0 -3.646999 1.972253 2.349061 43 1 0 3.070689 -1.162149 3.224208 44 1 0 -3.088499 4.355629 -1.008813 45 1 0 5.089053 -0.794238 2.302639 46 1 0 3.126072 -0.275527 -1.466763 47 1 0 7.228973 -0.172803 1.286063 48 1 0 5.285570 0.346248 -2.503459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431162 0.000000 3 F 8.721185 4.673638 0.000000 4 O 4.522100 4.239976 6.279265 0.000000 5 N 4.942346 3.366754 6.041700 2.975198 0.000000 6 N 2.557715 5.334874 8.665456 3.075109 4.852504 7 N 5.854580 4.486247 6.287097 2.842121 1.350111 8 N 7.009118 4.506520 5.881869 4.799365 2.183729 9 N 9.329629 12.816806 15.680964 9.467092 11.204523 10 C 3.788362 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121585 6.343817 2.384487 3.809190 12 C 3.545005 2.882661 6.362340 2.397900 1.444871 13 C 4.969673 2.361766 4.123880 2.411195 2.823170 14 C 3.953961 4.148024 6.361325 2.803687 4.993016 15 C 1.743805 4.156435 7.804039 2.978345 4.288664 16 C 5.208529 1.352435 3.580241 3.719489 3.281722 17 C 6.196509 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248170 9.919722 4.310844 5.658356 19 C 6.518461 2.334353 2.339794 4.850027 4.315247 20 C 7.350035 4.101380 2.349858 4.126920 4.586537 21 C 5.786255 3.394201 5.781237 4.212373 1.339189 22 C 1.710788 5.993001 10.103449 5.031227 5.788256 23 C 7.460369 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621301 11.064228 5.107895 6.655892 25 C 6.973543 4.993374 6.160704 4.057589 2.083716 26 C 4.694503 8.699822 12.364152 6.454762 7.741253 27 C 4.962209 8.051375 10.994271 4.856146 6.813907 28 C 6.065378 9.971533 13.457530 7.380585 8.790014 29 C 6.276752 9.409203 12.205188 6.025936 7.982367 30 C 6.749415 10.294715 13.389464 7.200004 8.901703 31 C 8.172471 11.682673 14.641519 8.428015 10.155246 32 H 2.789563 2.395097 6.057118 3.295464 4.034117 33 H 3.240576 3.871196 7.397572 2.523568 2.072565 34 H 3.183504 2.296039 6.430378 3.339085 2.055231 35 H 4.384615 4.979906 6.916328 2.506294 5.178961 36 H 4.821519 3.970765 5.429559 3.086552 5.112262 37 H 3.909507 4.675119 7.043731 3.828530 5.900425 38 H 5.132731 4.527244 6.306943 0.971598 2.521955 39 H 6.389903 4.478686 4.486872 2.328355 3.895421 40 H 6.936113 2.573928 2.602825 5.817371 4.982294 41 H 8.297630 5.180735 2.588621 4.749471 5.411932 42 H 5.647381 2.983562 5.846402 4.863017 2.123998 43 H 2.443172 6.796152 11.060217 6.060575 6.583555 44 H 7.927246 5.987049 6.570667 4.656486 3.121263 45 H 4.424299 8.665542 12.604137 6.933577 7.927418 46 H 4.889407 7.439635 10.073803 3.960922 6.203840 47 H 6.763425 10.822356 14.447706 8.406671 9.668329 48 H 7.096958 9.889589 12.319861 6.203424 8.333748 6 7 8 9 10 6 N 0.000000 7 N 5.198919 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588297 10.907392 12.993749 0.000000 10 C 3.203600 2.955890 4.401565 10.335891 0.000000 11 C 2.479067 4.452979 5.824478 10.007222 1.553616 12 C 3.571687 2.419928 3.593915 10.417871 1.543447 13 C 4.634498 3.282769 4.147002 11.753338 1.526401 14 C 2.980106 5.376524 6.881284 10.009044 2.538993 15 C 1.294806 4.923761 6.454158 8.844153 2.525774 16 C 5.503389 4.074007 4.243039 12.870082 2.558147 17 C 5.433187 3.603217 4.520607 12.107321 2.540244 18 C 1.375602 6.059650 7.810453 6.845167 4.387780 19 C 6.825218 4.961075 4.703908 14.153524 3.846275 20 C 6.768037 4.570380 4.956939 13.451811 3.829383 21 C 6.077099 2.197288 1.320604 12.465398 3.520351 22 C 2.309027 6.450718 7.899300 7.753629 4.738974 23 C 7.344326 5.143734 5.022600 14.391877 4.310510 24 C 2.447714 6.828976 8.740629 5.378871 5.501707 25 C 6.504354 1.320374 1.351967 12.056217 4.057657 26 C 3.733664 7.964372 9.783133 4.820105 6.772587 27 C 2.818810 6.726044 8.820897 4.821162 5.583816 28 C 4.864072 8.859545 10.766944 3.501709 7.874931 29 C 4.200172 7.760622 9.897489 3.502326 6.874976 30 C 5.054677 8.771996 10.823391 2.586346 7.923603 31 C 6.447313 9.923519 12.000328 1.159432 9.242808 32 H 3.318513 4.918138 5.905807 10.903839 2.133096 33 H 3.009288 2.714331 4.196648 9.447876 2.149971 34 H 3.970123 3.295146 3.911263 11.019837 2.194021 35 H 2.724923 5.315170 7.083200 9.201408 2.808494 36 H 4.012178 5.451112 6.766306 10.954638 2.749905 37 H 3.220523 6.383694 7.831296 10.052190 3.485320 38 H 3.785391 2.023709 4.124751 9.701112 1.926958 39 H 5.190204 3.553064 4.895172 11.388015 2.706831 40 H 7.567108 5.763461 5.184498 15.004689 4.704684 41 H 7.498275 5.178860 5.597460 13.841071 4.699171 42 H 6.380138 3.221574 2.148081 13.023969 3.914665 43 H 3.348277 7.279874 8.623254 7.724595 5.746876 44 H 7.235147 2.096529 2.143890 12.302843 4.891475 45 H 4.094123 8.310595 9.964062 5.620195 7.047828 46 H 2.436320 6.033219 8.186617 5.638310 4.822878 47 H 5.827641 9.779057 11.618163 3.482617 8.843553 48 H 4.826864 7.952452 10.154454 3.483841 7.215635 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890144 3.056044 0.000000 15 C 1.500022 2.874124 3.847317 2.481662 0.000000 16 C 3.167166 3.064837 1.389899 3.844038 4.482841 17 C 3.536635 3.650108 1.392175 3.571938 4.870410 18 C 3.659601 4.394555 5.859304 4.258453 2.213747 19 C 4.437278 4.369052 2.443102 4.855172 5.814932 20 C 4.710689 4.804967 2.431594 4.632973 6.124947 21 C 4.792896 2.523498 3.431462 5.994560 5.374470 22 C 3.902166 4.470814 6.135980 4.769225 2.429485 23 C 5.049415 5.067309 2.784126 5.159028 6.496034 24 C 4.918519 5.535126 6.990650 5.288239 3.573482 25 C 5.581915 3.463482 3.999217 6.491246 6.155765 26 C 6.147300 6.638980 8.275048 6.577931 4.716043 27 C 5.190246 5.836553 7.009384 5.292782 4.106864 28 C 7.333146 7.781401 9.375360 7.636048 5.959614 29 C 6.548325 7.106723 8.274697 6.556253 5.488580 30 C 7.509680 7.990274 9.379752 7.630761 6.286758 31 C 8.881300 9.318988 10.677022 8.928587 7.695298 32 H 1.090549 2.804205 2.630066 2.153536 2.109215 33 H 2.846407 1.088556 3.443723 4.166258 2.623096 34 H 2.715432 1.085561 2.893356 4.193994 3.011102 35 H 2.152355 4.157825 3.520285 1.086954 2.717770 36 H 2.163876 4.222335 2.680972 1.088709 3.431959 37 H 2.157855 4.687464 3.995520 1.088472 2.727533 38 H 3.217277 2.426271 2.679707 3.753733 3.735304 39 H 3.714896 3.897701 2.124624 3.555822 4.884031 40 H 5.154904 5.039776 3.415740 5.647350 6.464770 41 H 5.585545 5.718326 3.413964 5.322377 6.973638 42 H 4.943566 2.859407 3.756022 6.230373 5.513563 43 H 4.933837 5.327197 7.129321 5.814304 3.485492 44 H 6.436400 4.443110 4.781300 7.211872 7.010411 45 H 6.334656 6.777548 8.535809 6.905163 4.843900 46 H 4.534672 5.273679 6.173901 4.508256 3.698185 47 H 8.271238 8.664187 10.352626 8.618326 6.853757 48 H 7.007782 7.566691 8.529078 6.864935 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616377 6.742687 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080265 2.420736 0.000000 21 C 3.408038 4.183924 6.830078 4.136319 4.805872 22 C 6.629368 7.218010 1.368512 7.983019 8.491157 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884230 7.712979 1.466530 9.227952 9.081432 25 C 4.524546 4.140075 7.341904 5.119414 4.771194 26 C 9.088670 9.062320 2.503127 10.449578 10.429621 27 C 8.083587 7.493204 2.473751 9.371924 8.858353 28 C 10.279486 10.050052 3.768673 11.630502 11.427485 29 C 9.398903 8.655073 3.749946 10.668650 10.007252 30 C 10.423445 9.872577 4.258850 11.734926 11.240844 31 C 11.765852 11.086563 5.685745 13.061304 12.442719 32 H 2.761966 3.826885 4.305871 3.979020 4.792622 33 H 4.117499 4.453789 3.623428 5.440114 5.704457 34 H 2.948087 4.201560 4.643235 4.234826 5.203652 35 H 4.563071 3.784558 4.041440 5.579330 4.944264 36 H 3.389053 2.933426 5.317395 4.164078 3.785488 37 H 4.564710 4.566465 4.301981 5.517949 5.515590 38 H 3.951068 2.847705 4.891036 4.997440 4.156180 39 H 3.342784 1.079644 6.516408 3.859795 2.142973 40 H 2.146600 3.859021 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837098 3.391125 1.079587 42 H 3.348678 4.695131 7.058903 4.013343 5.210039 43 H 7.541543 8.249666 2.209993 8.886770 9.511149 44 H 5.392504 4.653832 8.080504 5.858787 5.166830 45 H 9.207594 9.450949 2.733345 10.575057 10.795991 46 H 7.326631 6.542167 2.658613 8.566847 7.892320 47 H 11.205738 11.074155 4.641507 12.567297 12.451740 48 H 9.739353 8.740257 4.614598 10.950917 10.054568 21 22 23 24 25 21 C 0.000000 22 C 6.790656 0.000000 23 C 4.761875 8.799304 0.000000 24 C 7.886284 2.532456 9.735846 0.000000 25 C 2.086434 7.654709 5.205130 8.112667 0.000000 26 C 8.909355 3.020022 11.032716 1.398886 9.209054 27 C 8.119591 3.764357 9.686097 1.398585 8.008258 28 C 9.989015 4.399602 12.127850 2.417355 10.085550 29 C 9.289072 4.943647 10.911604 2.417915 8.997883 30 C 10.165460 5.203435 12.077592 2.792526 9.993156 31 C 11.419131 6.606939 13.342008 4.219440 11.104199 32 H 4.767973 4.222395 4.826359 5.677431 5.908833 33 H 3.239568 3.778681 6.088962 4.650610 3.879576 34 H 2.642878 4.400820 5.188583 5.927340 4.126346 35 H 6.314417 4.843175 5.707555 4.821359 6.492526 36 H 5.973633 5.788562 4.300925 6.341778 6.424285 37 H 6.864321 4.693493 5.911393 5.330634 7.509960 38 H 3.744675 5.588615 5.044690 5.591313 3.222818 39 H 4.670497 7.182325 3.363508 7.316362 4.219307 40 H 4.586922 8.499834 2.156208 9.956160 5.816195 41 H 5.637979 9.353353 2.136689 9.739538 5.280766 42 H 1.077129 6.817890 4.894053 8.228503 3.142867 43 H 7.506564 1.076265 9.766457 2.938547 8.438340 44 H 3.127194 8.502543 5.730911 8.723091 1.077017 45 H 9.006448 2.722209 11.278195 2.156294 9.524989 46 H 7.535280 4.024983 8.783356 2.139035 7.320989 47 H 10.824968 5.058451 13.115074 3.397050 10.979473 48 H 9.656266 5.881781 11.060881 3.397835 9.150857 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799488 6.116271 8.060032 7.490506 8.366440 33 H 5.699385 4.992716 6.805624 6.223966 7.036296 34 H 6.921627 6.437959 8.156880 7.749713 8.526918 35 H 6.170772 4.572763 7.095811 5.753432 6.921178 36 H 7.649766 6.266603 8.689777 7.495027 8.626081 37 H 6.513895 5.464367 7.587783 6.704135 7.674495 38 H 6.889932 5.285897 7.752695 6.363098 7.526826 39 H 8.694261 6.918740 9.574087 7.988467 9.264259 40 H 11.120976 10.205848 12.350398 11.529913 12.542396 41 H 11.113008 9.383723 12.036144 10.452848 11.739886 42 H 9.186343 8.616918 10.345313 9.841796 10.648112 43 H 2.911309 4.307340 4.244291 5.305646 5.283324 44 H 9.822343 8.478618 10.597210 9.359926 10.388458 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763165 0.000000 33 H 8.353805 3.321059 0.000000 34 H 9.896311 2.563565 1.772995 0.000000 35 H 8.156641 3.051466 4.239091 4.683861 0.000000 36 H 9.894941 2.504062 4.717411 4.515150 1.770931 37 H 8.972050 2.479232 4.892864 4.822442 1.768374 38 H 8.698479 4.021748 2.540862 3.480893 3.450643 39 H 10.410046 4.273452 4.487584 4.651950 3.447227 40 H 13.895260 4.515574 6.118433 4.701897 6.463231 41 H 12.877252 5.761173 6.552451 6.205402 5.490113 42 H 11.948019 4.685819 3.632262 2.541240 6.706196 43 H 6.616601 5.156181 4.594619 5.161015 5.901273 44 H 11.411800 6.843177 4.766498 5.174297 7.101723 45 H 4.570690 6.835715 5.864006 6.895769 6.655737 46 H 4.585742 5.542425 4.546413 5.975031 3.686282 47 H 2.666959 8.938333 7.671356 8.973393 8.122348 48 H 2.667270 8.012598 6.738354 8.308556 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931918 4.790587 0.000000 39 H 3.052696 4.603200 2.386699 0.000000 40 H 4.987663 6.187941 5.968681 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208403 6.989257 4.556676 5.338007 4.228533 43 H 6.830614 5.666809 6.563639 8.233907 9.337654 44 H 7.101286 8.264535 3.740176 4.576368 6.584171 45 H 7.984584 6.762825 7.384514 9.194505 11.159297 46 H 5.409923 4.812831 4.422465 5.913424 9.450790 47 H 9.684493 8.516905 8.763553 10.624102 13.250570 48 H 7.715700 7.083216 6.482900 7.969831 11.868039 41 42 43 44 45 41 H 0.000000 42 H 6.128253 0.000000 43 H 10.392202 7.464428 0.000000 44 H 5.476646 4.155445 9.289775 0.000000 45 H 11.552520 9.163745 2.249098 10.215635 0.000000 46 H 8.370937 8.092436 4.774346 7.763904 4.281442 47 H 13.082158 11.136336 4.693244 11.498842 2.449258 48 H 10.394228 10.294738 6.323538 9.403942 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256453222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858244207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1343 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000713 -0.000003295 -0.000002091 2 9 0.000000344 -0.000003516 -0.000000969 3 9 0.000000196 -0.000000194 -0.000000678 4 8 -0.000000249 0.000001444 0.000000678 5 7 -0.000000872 -0.000001793 0.000003209 6 7 0.000000263 0.000000223 -0.000001498 7 7 -0.000000807 -0.000000503 0.000003911 8 7 -0.000001124 -0.000002595 0.000005370 9 7 -0.000000475 0.000005195 0.000000614 10 6 0.000000041 -0.000000400 -0.000000031 11 6 0.000000380 -0.000000538 -0.000001916 12 6 -0.000000237 -0.000001850 0.000001358 13 6 -0.000000047 -0.000000328 -0.000000071 14 6 0.000000717 0.000000979 -0.000003214 15 6 0.000000549 -0.000001138 -0.000001755 16 6 0.000000148 -0.000001909 -0.000000718 17 6 0.000000007 0.000001343 0.000000156 18 6 0.000000201 -0.000000595 -0.000001275 19 6 0.000000466 -0.000001872 -0.000000791 20 6 -0.000000118 0.000001407 -0.000000132 21 6 -0.000000554 -0.000003035 0.000003678 22 6 0.000000498 -0.000002619 -0.000001500 23 6 0.000000055 -0.000000248 -0.000000425 24 6 0.000000258 0.000000652 -0.000000978 25 6 -0.000001270 -0.000000368 0.000005222 26 6 0.000000359 -0.000000055 -0.000000896 27 6 0.000000028 0.000002548 -0.000000660 28 6 0.000000095 0.000001176 -0.000000668 29 6 -0.000000086 0.000003655 -0.000000027 30 6 -0.000000141 0.000003010 -0.000000176 31 6 -0.000000296 0.000004210 0.000000294 32 1 0.000000715 -0.000001893 -0.000002487 33 1 -0.000000331 -0.000001641 0.000001697 34 1 0.000000035 -0.000003309 0.000000687 35 1 0.000000526 0.000002263 -0.000002669 36 1 0.000000735 0.000001332 -0.000003305 37 1 0.000001049 0.000000740 -0.000004562 38 1 -0.000000503 0.000001447 0.000001927 39 1 -0.000000220 0.000002597 0.000000381 40 1 0.000000447 -0.000003167 -0.000001186 41 1 -0.000000181 0.000002702 0.000000077 42 1 -0.000000440 -0.000004339 0.000002936 43 1 0.000000581 -0.000003409 -0.000001683 44 1 -0.000001528 0.000000434 0.000006244 45 1 0.000000369 -0.000001478 -0.000001280 46 1 -0.000000059 0.000002993 -0.000000454 47 1 0.000000094 0.000000614 -0.000000599 48 1 -0.000000331 0.000005126 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001891 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 0.000000058 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= 1.68D-11 DEPred=-1.37D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.85184531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 -0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13707 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88474 0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01276 0.00000 0.00000 0.00001 0.00001 -1.01275 D11 1.06230 0.00000 0.00000 0.00001 0.00001 1.06231 D12 3.13015 0.00000 0.00000 0.00001 0.00001 3.13016 D13 1.96864 0.00000 0.00000 0.00002 0.00002 1.96866 D14 -2.23948 0.00000 0.00000 0.00002 0.00002 -2.23946 D15 -0.17164 0.00000 0.00000 0.00002 0.00002 -0.17162 D16 -0.02124 -0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00001 -0.00001 -3.01556 D19 0.13194 -0.00000 0.00000 -0.00001 -0.00001 0.13193 D20 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13063 -0.00000 0.00000 -0.00001 -0.00001 3.13062 D22 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D23 -3.13845 0.00000 0.00000 -0.00000 -0.00000 -3.13845 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13216 0.00000 0.00000 0.00000 0.00000 3.13216 D26 0.01731 -0.00000 0.00000 -0.00000 -0.00000 0.01731 D27 -3.13049 -0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.92047 -0.00000 0.00000 0.00001 0.00001 -0.92047 D31 1.23289 0.00000 0.00000 0.00001 0.00001 1.23290 D32 -3.00054 -0.00000 0.00000 0.00001 0.00001 -3.00053 D33 -2.98169 0.00000 0.00000 0.00001 0.00001 -2.98168 D34 -0.82832 0.00000 0.00000 0.00001 0.00001 -0.82831 D35 1.22143 0.00000 0.00000 0.00001 0.00001 1.22144 D36 1.17437 0.00000 0.00000 0.00001 0.00001 1.17438 D37 -2.95544 0.00000 0.00000 0.00001 0.00001 -2.95543 D38 -0.90569 -0.00000 0.00000 0.00001 0.00001 -0.90568 D39 1.28834 0.00000 0.00000 0.00000 0.00000 1.28834 D40 -0.79386 0.00000 0.00000 0.00000 0.00000 -0.79386 D41 -2.89778 0.00000 0.00000 0.00000 0.00000 -2.89777 D42 -2.94926 -0.00000 0.00000 0.00000 0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 0.00000 0.00000 1.25173 D44 -0.85218 0.00000 0.00000 0.00000 0.00000 -0.85218 D45 -0.83376 0.00000 0.00000 0.00000 0.00000 -0.83375 D46 -2.91596 0.00000 0.00000 0.00000 0.00000 -2.91596 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03834 0.00000 0.00000 0.00000 0.00000 -3.03833 D49 0.10362 0.00000 0.00000 0.00000 0.00000 0.10363 D50 1.18571 -0.00000 0.00000 0.00000 0.00000 1.18571 D51 -1.95551 -0.00000 0.00000 0.00000 0.00000 -1.95551 D52 -0.93555 0.00000 0.00000 0.00000 0.00000 -0.93555 D53 2.20641 0.00000 0.00000 0.00000 0.00000 2.20642 D54 1.12704 -0.00000 0.00000 0.00000 0.00000 1.12704 D55 -0.97208 -0.00000 0.00000 0.00000 0.00000 -0.97207 D56 -3.06676 -0.00000 0.00000 0.00000 0.00000 -3.06675 D57 -1.04040 0.00000 0.00000 0.00000 0.00000 -1.04040 D58 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13951 D59 1.04899 0.00000 0.00000 0.00000 0.00000 1.04899 D60 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D61 1.07176 0.00000 0.00000 0.00000 0.00000 1.07176 D62 -1.02292 0.00000 0.00000 0.00000 0.00000 -1.02292 D63 1.84716 -0.00000 0.00000 0.00000 0.00000 1.84716 D64 -1.28747 0.00000 0.00000 0.00001 0.00001 -1.28746 D65 -2.27402 -0.00000 0.00000 0.00000 0.00000 -2.27402 D66 0.87454 0.00000 0.00000 0.00001 0.00001 0.87455 D67 -0.18418 -0.00000 0.00000 0.00000 0.00000 -0.18418 D68 2.96438 0.00000 0.00000 0.00001 0.00001 2.96439 D69 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D72 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D73 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D74 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D75 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D76 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 D77 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D78 -0.00262 -0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D80 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13840 0.00000 0.00000 -0.00001 -0.00001 -3.13841 D87 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14078 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.05880 -0.00000 0.00000 -0.00007 -0.00007 -3.05887 D90 0.08260 -0.00000 0.00000 -0.00007 -0.00007 0.08253 D91 0.08583 -0.00000 0.00000 -0.00008 -0.00008 0.08575 D92 -3.05596 -0.00000 0.00000 -0.00008 -0.00008 -3.05603 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13343 0.00000 0.00000 0.00001 0.00001 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000044 0.000004 NO Predicted change in Energy=-2.611560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570523 2.601819 2 9 0 -3.556453 -0.945745 1.733662 3 9 0 -6.924681 -0.955648 -1.506374 4 8 0 -0.782368 0.315536 -1.214392 5 7 0 -2.183179 1.986168 0.810089 6 7 0 1.563174 -1.044160 0.236813 7 7 0 -1.974617 2.727562 -0.298799 8 7 0 -3.796958 3.457342 0.804339 9 7 0 8.658696 0.774898 -1.744819 10 6 0 -1.502784 -0.184667 -0.115635 11 6 0 -0.864158 -1.546707 0.272597 12 6 0 -1.375810 0.813209 1.054984 13 6 0 -2.968341 -0.395540 -0.486549 14 6 0 -0.773676 -2.474257 -0.935797 15 6 0 0.491471 -1.365353 0.888589 16 6 0 -3.929330 -0.768449 0.445792 17 6 0 -3.407588 -0.220045 -1.795905 18 6 0 2.655853 -0.935379 1.065366 19 6 0 -5.260859 -0.963144 0.138701 20 6 0 -4.734916 -0.405264 -2.157407 21 6 0 -3.278546 2.424601 1.443629 22 6 0 2.396175 -1.184075 2.385799 23 6 0 -5.638407 -0.773930 -1.178597 24 6 0 3.952382 -0.572937 0.483678 25 6 0 -2.967400 3.596911 -0.254042 26 6 0 5.120583 -0.540766 1.252545 27 6 0 4.028783 -0.250268 -0.875030 28 6 0 6.331266 -0.193771 0.685553 29 6 0 5.234906 0.097404 -1.453352 30 6 0 6.394914 0.127976 -0.674322 31 6 0 7.643802 0.485062 -1.264958 32 1 0 -1.519388 -1.987160 1.024909 33 1 0 -0.332461 1.112522 1.137369 34 1 0 -1.699278 0.378651 1.995713 35 1 0 -0.097710 -2.051140 -1.674385 36 1 0 -1.754214 -2.608782 -1.389377 37 1 0 -0.395098 -3.448628 -0.632399 38 1 0 -1.020620 1.253152 -1.304482 39 1 0 -2.679148 0.062807 -2.540889 40 1 0 -5.972220 -1.247806 0.898238 41 1 0 -5.068752 -0.268249 -3.174899 42 1 0 -3.646953 1.972256 2.349094 43 1 0 3.070679 -1.162188 3.224197 44 1 0 -3.088505 4.355629 -1.008791 45 1 0 5.089016 -0.794098 2.302676 46 1 0 3.126104 -0.275658 -1.466799 47 1 0 7.228939 -0.172659 1.286113 48 1 0 5.285607 0.346123 -2.503482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721173 4.673638 0.000000 4 O 4.522108 4.239977 6.279265 0.000000 5 N 4.942344 3.366746 6.041699 2.975199 0.000000 6 N 2.557715 5.334869 8.665461 3.075116 4.852493 7 N 5.854586 4.486233 6.287083 2.842119 1.350110 8 N 7.009110 4.506513 5.881882 4.799372 2.183728 9 N 9.329629 12.816799 15.680985 9.467104 11.204508 10 C 3.788362 2.866478 5.650268 1.405870 2.456100 11 C 2.830360 3.121589 6.343818 2.384487 3.809189 12 C 3.545003 2.882660 6.362341 2.397899 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953959 4.148037 6.361336 2.803683 4.993016 15 C 1.743805 4.156430 7.804039 2.978352 4.288660 16 C 5.208518 1.352435 3.580241 3.719489 3.281717 17 C 6.196505 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248158 9.919722 4.310853 5.658342 19 C 6.518448 2.334352 2.339793 4.850027 4.315242 20 C 7.350029 4.101380 2.349859 4.126920 4.586540 21 C 5.786243 3.394199 5.781254 4.212379 1.339189 22 C 1.710787 5.992985 10.103442 5.031237 5.788245 23 C 7.460359 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621290 11.064234 5.107904 6.655875 25 C 6.973544 4.993362 6.160698 4.057593 2.083716 26 C 4.694501 8.699795 12.364147 6.454755 7.741195 27 C 4.962212 8.051383 10.994295 4.856179 6.813937 28 C 6.065377 9.971509 13.457530 7.380580 8.789960 29 C 6.276754 9.409210 12.205216 6.025967 7.982392 30 C 6.749415 10.294706 13.389479 7.200016 8.901687 31 C 8.172471 11.682665 14.641538 8.428027 10.155230 32 H 2.789560 2.395102 6.057111 3.295463 4.034117 33 H 3.240585 3.871196 7.397572 2.523566 2.072565 34 H 3.183491 2.296039 6.430382 3.339084 2.055231 35 H 4.384612 4.979918 6.916347 2.506293 5.178961 36 H 4.821518 3.970785 5.429573 3.086542 5.112262 37 H 3.909505 4.675130 7.043737 3.828528 5.900425 38 H 5.132741 4.527242 6.306940 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895428 40 H 6.936098 2.573927 2.602825 5.817371 4.982288 41 H 8.297625 5.180735 2.588622 4.749471 5.411937 42 H 5.647361 2.983568 5.846432 4.863024 2.123997 43 H 2.443171 6.796133 11.060207 6.060587 6.583546 44 H 7.927251 5.987035 6.570654 4.656489 3.121263 45 H 4.424296 8.665502 12.604122 6.933557 7.927327 46 H 4.889412 7.439661 10.073839 3.960982 6.203915 47 H 6.763423 10.822322 14.447700 8.406658 9.668252 48 H 7.096961 9.889608 12.319901 6.203467 8.333802 6 7 8 9 10 6 N 0.000000 7 N 5.198917 0.000000 8 N 7.022579 2.251759 0.000000 9 N 7.588299 10.907393 12.993731 0.000000 10 C 3.203599 2.955885 4.401570 10.335894 0.000000 11 C 2.479068 4.452976 5.824481 10.007227 1.553615 12 C 3.571673 2.419928 3.593915 10.417854 1.543447 13 C 4.634500 3.282759 4.147011 11.753347 1.526402 14 C 2.980111 5.376519 6.881292 10.009055 2.538993 15 C 1.294806 4.923762 6.454154 8.844155 2.525775 16 C 5.503388 4.073992 4.243040 12.870085 2.558148 17 C 5.433193 3.603209 4.520625 12.107342 2.540244 18 C 1.375602 6.059648 7.810435 6.845168 4.387778 19 C 6.825219 4.961059 4.703911 14.153532 3.846276 20 C 6.768044 4.570369 4.956958 13.451835 3.829383 21 C 6.077085 2.197288 1.320604 12.465371 3.520357 22 C 2.309027 6.450721 7.899282 7.753629 4.738973 23 C 7.344330 5.143720 5.022613 14.391895 4.310510 24 C 2.447715 6.828974 8.740608 5.378871 5.501706 25 C 6.504351 1.320374 1.351967 12.056214 4.057658 26 C 3.733667 7.964327 9.783061 4.820105 6.772571 27 C 2.818810 6.726093 8.820934 4.821161 5.583836 28 C 4.864075 8.859505 10.766877 3.501709 7.874917 29 C 4.200173 7.760667 9.897521 3.502326 6.874993 30 C 5.054679 8.771996 10.823372 2.586346 7.923605 31 C 6.447316 9.923520 12.000310 1.159432 9.242810 32 H 3.318514 4.918134 5.905809 10.903842 2.133095 33 H 3.009270 2.714334 4.196645 9.447852 2.149971 34 H 3.970102 3.295145 3.911262 11.019810 2.194021 35 H 2.724926 5.315168 7.083211 9.201419 2.808497 36 H 4.012181 5.451101 6.766318 10.954649 2.749903 37 H 3.220532 6.383690 7.831302 10.052206 3.485320 38 H 3.785396 2.023708 4.124759 9.701123 1.926957 39 H 5.190212 3.553062 4.895193 11.388043 2.706831 40 H 7.567107 5.763444 5.184497 15.004692 4.704684 41 H 7.498283 5.178852 5.597484 13.841103 4.699171 42 H 6.380119 3.221573 2.148080 13.023931 3.914673 43 H 3.348277 7.279881 8.623236 7.724594 5.746876 44 H 7.235148 2.096529 2.143890 12.302849 4.891475 45 H 4.094128 8.310516 9.963950 5.620195 7.047799 46 H 2.436318 6.033317 8.186706 5.638310 4.822918 47 H 5.827645 9.778992 11.618064 3.482617 8.843531 48 H 4.826863 7.952530 10.154524 3.483841 7.215664 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844050 4.482839 17 C 3.536633 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394539 5.859303 4.258459 2.213747 19 C 4.437279 4.369051 2.443102 4.855185 5.814929 20 C 4.710688 4.804970 2.431594 4.632979 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470803 6.135976 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159038 6.496033 24 C 4.918521 5.535108 6.990652 5.288247 3.573483 25 C 5.581916 3.463482 3.999215 6.491248 6.155766 26 C 6.147303 6.638930 8.275037 6.577956 4.716045 27 C 5.190249 5.836571 7.009406 5.292772 4.106865 28 C 7.333150 7.781356 9.375352 7.636072 5.959616 29 C 6.548328 7.106736 8.274719 6.556247 5.488581 30 C 7.509684 7.990256 9.379759 7.630771 6.286760 31 C 8.881304 9.318971 10.677030 8.928598 7.695300 32 H 1.090549 2.804209 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715430 1.085561 2.893358 4.193993 3.011089 35 H 2.152355 4.157822 3.520296 1.086954 2.717770 36 H 2.163876 4.222335 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753730 3.735310 39 H 3.714893 3.897704 2.124624 3.555818 4.884034 40 H 5.154906 5.039776 3.415740 5.647364 6.464767 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943570 2.859406 3.756041 6.230386 5.513553 43 H 4.933836 5.327188 7.129316 5.814305 3.485492 44 H 6.436400 4.443111 4.781295 7.211872 7.010414 45 H 6.334661 6.777473 8.535786 6.905201 4.843903 46 H 4.534674 5.273732 6.173940 4.508225 3.698186 47 H 8.271243 8.664125 10.352610 8.618358 6.853760 48 H 7.007784 7.566725 8.529112 6.864917 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742692 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408045 4.183944 6.830055 4.136329 4.805894 22 C 6.629357 7.218010 1.368512 7.983008 8.491156 23 C 2.357884 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712988 1.466531 9.227951 9.081442 25 C 4.524538 4.140079 7.341898 5.119404 4.771196 26 C 9.088652 9.062318 2.503128 10.449563 10.429621 27 C 8.083603 7.493233 2.473752 9.371942 8.858383 28 C 10.279472 10.050055 3.768673 11.630491 11.427490 29 C 9.398919 8.655104 3.749947 10.668668 10.007284 30 C 10.423446 9.872594 4.258852 11.734930 11.240863 31 C 11.765855 11.086582 5.685746 13.061311 12.442742 32 H 2.761965 3.826877 4.305870 3.979017 4.792614 33 H 4.117499 4.453789 3.623410 5.440114 5.704458 34 H 2.948089 4.201563 4.643208 4.234828 5.203656 35 H 4.563085 3.784570 4.041444 5.579347 4.944279 36 H 3.389070 2.933424 5.317399 4.164097 3.785492 37 H 4.564718 4.566464 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891043 4.997437 4.156179 39 H 3.342783 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402611 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348696 4.695157 7.058871 4.013366 5.210069 43 H 7.541531 8.249667 2.209994 8.886755 9.511147 44 H 5.392492 4.653832 8.080503 5.858772 5.166826 45 H 9.207564 9.450936 2.733346 10.575031 10.795980 46 H 7.326663 6.542212 2.658614 8.566879 7.892362 47 H 11.205716 11.074150 4.641507 12.567278 12.451738 48 H 9.739381 8.740300 4.614599 10.950947 10.054613 21 22 23 24 25 21 C 0.000000 22 C 6.790633 0.000000 23 C 4.761892 8.799298 0.000000 24 C 7.886258 2.532457 9.735851 0.000000 25 C 2.086434 7.654706 5.205125 8.112659 0.000000 26 C 8.909281 3.020018 11.032710 1.398887 9.208998 27 C 8.119616 3.764361 9.686121 1.398585 8.008308 28 C 9.988946 4.399600 12.127849 2.417355 10.085499 29 C 9.289092 4.943650 10.911630 2.417915 8.997929 30 C 10.165434 5.203435 12.077605 2.792527 9.993151 31 C 11.419105 6.606939 13.342024 4.219440 11.104196 32 H 4.767977 4.222393 4.826353 5.677432 5.908832 33 H 3.239563 3.778675 6.088963 4.650587 3.879577 34 H 2.642877 4.400796 5.188587 5.927312 4.126346 35 H 6.314427 4.843176 5.707573 4.821366 6.492532 36 H 5.973647 5.788564 4.300938 6.341785 6.424284 37 H 6.864328 4.693498 5.911399 5.330648 7.509961 38 H 3.744682 5.588625 5.044687 5.591320 3.222822 39 H 4.670517 7.182330 3.363508 7.316376 4.219318 40 H 4.586928 8.499819 2.156207 9.956155 5.816182 41 H 5.638003 9.353354 2.136689 9.739552 5.280771 42 H 1.077129 6.817856 4.894082 8.228467 3.142867 43 H 7.506540 1.076265 9.766449 2.938547 8.438339 44 H 3.127194 8.502545 5.730900 8.723090 1.077017 45 H 9.006336 2.722203 11.278178 2.156294 9.524894 46 H 7.535353 4.024989 8.783394 2.139035 7.321091 47 H 10.824871 5.058447 13.115065 3.397051 10.979393 48 H 9.656318 5.881785 11.060919 3.397835 9.150941 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116271 8.060036 7.490506 8.366443 33 H 5.699325 4.992734 6.805570 6.223976 7.036272 34 H 6.921569 6.437964 8.156826 7.749714 8.526891 35 H 6.170796 4.572752 7.095834 5.753425 6.921188 36 H 7.649789 6.266594 8.689798 7.495021 8.626090 37 H 6.513939 5.464348 7.587823 6.704123 7.674511 38 H 6.889912 5.285941 7.752680 6.363138 7.526836 39 H 8.694265 6.918775 9.574096 7.988504 9.264282 40 H 11.120958 10.205862 12.350384 11.529928 12.542397 41 H 11.113013 9.383755 12.036155 10.452885 11.739911 42 H 9.186260 8.616932 10.345235 9.841803 10.648075 43 H 2.911302 4.307345 4.244286 5.305649 5.283324 44 H 9.822293 8.478677 10.597165 9.359983 10.388462 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353781 3.321066 0.000000 34 H 9.896284 2.563569 1.772995 0.000000 35 H 8.156652 3.051466 4.239083 4.683857 0.000000 36 H 9.894951 2.504063 4.717407 4.515153 1.770931 37 H 8.972066 2.479231 4.892862 4.822440 1.768374 38 H 8.698490 4.021748 2.540861 3.480893 3.450642 39 H 10.410072 4.273444 4.487586 4.651953 3.447234 40 H 13.895262 4.515573 6.118433 4.701899 6.463249 41 H 12.877282 5.761165 6.552453 6.205406 5.490127 42 H 11.947982 4.685827 3.632255 2.541239 6.706207 43 H 6.616600 5.156177 4.594618 5.160992 5.901273 44 H 11.411806 6.843174 4.766500 5.174297 7.101729 45 H 4.570689 6.835722 5.863920 6.895687 6.655772 46 H 4.585742 5.542423 4.546472 5.975067 3.686246 47 H 2.666959 8.938338 7.671283 8.973323 8.122379 48 H 2.667270 8.012597 6.738386 8.308575 5.950998 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931908 4.790585 0.000000 39 H 3.052682 4.603194 2.386700 0.000000 40 H 4.987686 6.187952 5.968677 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208425 6.989267 4.556682 5.338031 4.228552 43 H 6.830614 5.666811 6.563651 8.233914 9.337635 44 H 7.101281 8.264535 3.740180 4.576376 6.584152 45 H 7.984619 6.762892 7.384475 9.194498 11.159267 46 H 5.409896 4.812778 4.422548 5.913475 9.450819 47 H 9.684523 8.516960 8.763523 10.624104 13.250547 48 H 7.715683 7.083184 6.482962 7.969880 11.868065 41 42 43 44 45 41 H 0.000000 42 H 6.128285 0.000000 43 H 10.392203 7.464390 0.000000 44 H 5.476646 4.155445 9.289781 0.000000 45 H 11.552515 9.163625 2.249083 10.215545 0.000000 46 H 8.370981 8.092494 4.774353 7.764017 4.281443 47 H 13.082162 11.136230 4.693236 11.498766 2.449257 48 H 10.394277 10.294777 6.323543 9.404041 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256270735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858061823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2494 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000656 -0.000003356 -0.000002083 2 9 0.000000478 -0.000003557 -0.000000834 3 9 0.000000134 -0.000000191 -0.000000702 4 8 -0.000000168 0.000001325 0.000000534 5 7 -0.000000476 -0.000001869 0.000002934 6 7 0.000000353 0.000000141 -0.000001360 7 7 -0.000001058 -0.000000052 0.000004184 8 7 -0.000001099 -0.000002095 0.000004949 9 7 -0.000000370 0.000005220 0.000000583 10 6 -0.000000024 -0.000000309 0.000000095 11 6 0.000000558 -0.000000758 -0.000001951 12 6 -0.000000215 -0.000001946 0.000001368 13 6 0.000000161 -0.000000306 -0.000000307 14 6 0.000000692 0.000001083 -0.000003160 15 6 0.000000363 -0.000000968 -0.000001758 16 6 0.000000367 -0.000001855 -0.000000664 17 6 -0.000000127 0.000001350 0.000000049 18 6 0.000000513 -0.000000586 -0.000001343 19 6 0.000000108 -0.000001939 -0.000000852 20 6 0.000000012 0.000001416 -0.000000073 21 6 -0.000000735 -0.000003103 0.000003599 22 6 0.000000499 -0.000002404 -0.000001757 23 6 0.000000206 -0.000000228 -0.000000528 24 6 0.000000121 0.000000591 -0.000000935 25 6 -0.000001236 -0.000000768 0.000005283 26 6 0.000000160 -0.000000043 -0.000001010 27 6 -0.000000058 0.000002465 -0.000000330 28 6 0.000000079 0.000001082 -0.000000535 29 6 -0.000000232 0.000003729 -0.000000147 30 6 -0.000000111 0.000002992 -0.000000048 31 6 -0.000000221 0.000004227 0.000000199 32 1 0.000000670 -0.000001898 -0.000002480 33 1 -0.000000304 -0.000001716 0.000001666 34 1 -0.000000050 -0.000003233 0.000000826 35 1 0.000000511 0.000002254 -0.000002669 36 1 0.000000709 0.000001319 -0.000003329 37 1 0.000001047 0.000000723 -0.000004566 38 1 -0.000000567 0.000001471 0.000001916 39 1 -0.000000249 0.000002611 0.000000431 40 1 0.000000434 -0.000003186 -0.000001127 41 1 -0.000000162 0.000002690 0.000000157 42 1 -0.000000573 -0.000004458 0.000003237 43 1 0.000000578 -0.000003440 -0.000001666 44 1 -0.000001524 0.000000322 0.000006391 45 1 0.000000393 -0.000001522 -0.000001318 46 1 -0.000000044 0.000003041 -0.000000470 47 1 0.000000115 0.000000573 -0.000000617 48 1 -0.000000316 0.000005164 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000048 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 1.46D-11 DEPred=-2.61D-11 R=-5.57D-01 Trust test=-5.57D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.92159941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88444 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00001 -0.00001 -1.01275 D11 1.06231 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-0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.244332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743670 -1.570506 2.601833 2 9 0 -3.556458 -0.945745 1.733662 3 9 0 -6.924672 -0.955661 -1.506389 4 8 0 -0.782363 0.315535 -1.214382 5 7 0 -2.183185 1.986173 0.810085 6 7 0 1.563174 -1.044157 0.236823 7 7 0 -1.974610 2.727569 -0.298800 8 7 0 -3.796970 3.457341 0.804311 9 7 0 8.658689 0.774894 -1.744837 10 6 0 -1.502784 -0.184666 -0.115626 11 6 0 -0.864157 -1.546703 0.272613 12 6 0 -1.375817 0.813215 1.054990 13 6 0 -2.968338 -0.395542 -0.486547 14 6 0 -0.773675 -2.474259 -0.935777 15 6 0 0.491472 -1.365344 0.888603 16 6 0 -3.929329 -0.768452 0.445790 17 6 0 -3.407580 -0.220049 -1.795905 18 6 0 2.655856 -0.935375 1.065373 19 6 0 -5.260857 -0.963152 0.138694 20 6 0 -4.734906 -0.405272 -2.157413 21 6 0 -3.278564 2.424602 1.443608 22 6 0 2.396180 -1.184063 2.385808 23 6 0 -5.638400 -0.773940 -1.178606 24 6 0 3.952383 -0.572936 0.483679 25 6 0 -2.967398 3.596912 -0.254058 26 6 0 5.120596 -0.540819 1.252529 27 6 0 4.028769 -0.250217 -0.875017 28 6 0 6.331277 -0.193825 0.685533 29 6 0 5.234890 0.097455 -1.453344 30 6 0 6.394910 0.127974 -0.674331 31 6 0 7.643797 0.485059 -1.264972 32 1 0 -1.519387 -1.987153 1.024927 33 1 0 -0.332469 1.112529 1.137380 34 1 0 -1.699291 0.378661 1.995719 35 1 0 -0.097712 -2.051144 -1.674367 36 1 0 -1.754213 -2.608789 -1.389354 37 1 0 -0.395093 -3.448628 -0.632374 38 1 0 -1.020614 1.253150 -1.304476 39 1 0 -2.679137 0.062805 -2.540886 40 1 0 -5.972220 -1.247815 0.898228 41 1 0 -5.068738 -0.268259 -3.174905 42 1 0 -3.646982 1.972256 2.349069 43 1 0 3.070686 -1.162169 3.224204 44 1 0 -3.088495 4.355630 -1.008809 45 1 0 5.089040 -0.794195 2.302651 46 1 0 3.126081 -0.275567 -1.466774 47 1 0 7.228961 -0.172755 1.286080 48 1 0 5.285580 0.346214 -2.503465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431156 0.000000 3 F 8.721181 4.673638 0.000000 4 O 4.522105 4.239976 6.279265 0.000000 5 N 4.942349 3.366752 6.041700 2.975198 0.000000 6 N 2.557715 5.334871 8.665457 3.075110 4.852498 7 N 5.854585 4.486243 6.287095 2.842121 1.350110 8 N 7.009119 4.506518 5.881873 4.799367 2.183729 9 N 9.329629 12.816800 15.680970 9.467093 11.204511 10 C 3.788363 2.866476 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343817 2.384487 3.809190 12 C 3.545007 2.882660 6.362340 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953959 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156432 7.804039 2.978348 4.288662 16 C 5.208525 1.352435 3.580241 3.719489 3.281721 17 C 6.196509 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248164 9.919721 4.310847 5.658350 19 C 6.518457 2.334353 2.339794 4.850027 4.315246 20 C 7.350033 4.101380 2.349859 4.126919 4.586538 21 C 5.786255 3.394200 5.781242 4.212375 1.339189 22 C 1.710787 5.992994 10.103447 5.031232 5.788253 23 C 7.460366 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621295 11.064229 5.107897 6.655883 25 C 6.973547 4.993371 6.160704 4.057590 2.083716 26 C 4.694503 8.699811 12.364150 6.454759 7.741231 27 C 4.962210 8.051375 10.994278 4.856155 6.813911 28 C 6.065378 9.971522 13.457529 7.380582 8.789992 29 C 6.276752 9.409202 12.205196 6.025944 7.982369 30 C 6.749415 10.294709 13.389468 7.200006 8.901692 31 C 8.172471 11.682667 14.641524 8.428017 10.155234 32 H 2.789562 2.395098 6.057115 3.295464 4.034117 33 H 3.240583 3.871195 7.397572 2.523567 2.072565 34 H 3.183503 2.296039 6.430379 3.339085 2.055231 35 H 4.384613 4.979910 6.916335 2.506292 5.178961 36 H 4.821517 3.970772 5.429565 3.086548 5.112263 37 H 3.909504 4.675123 7.043733 3.828529 5.900425 38 H 5.132737 4.527243 6.306942 0.971598 2.521956 39 H 6.389905 4.478686 4.486872 2.328355 3.895424 40 H 6.936107 2.573928 2.602825 5.817371 4.982292 41 H 8.297629 5.180735 2.588621 4.749471 5.411934 42 H 5.647378 2.983563 5.846409 4.863019 2.123997 43 H 2.443171 6.796145 11.060214 6.060581 6.583554 44 H 7.927251 5.987045 6.570666 4.656487 3.121264 45 H 4.424298 8.665527 12.604132 6.933571 7.927387 46 H 4.889408 7.439641 10.073814 3.960939 6.203859 47 H 6.763424 10.822342 14.447703 8.406666 9.668300 48 H 7.096959 9.889592 12.319873 6.203435 8.333758 6 7 8 9 10 6 N 0.000000 7 N 5.198916 0.000000 8 N 7.022583 2.251759 0.000000 9 N 7.588297 10.907383 12.993734 0.000000 10 C 3.203599 2.955889 4.401566 10.335890 0.000000 11 C 2.479067 4.452979 5.824479 10.007224 1.553615 12 C 3.571680 2.419928 3.593915 10.417860 1.543447 13 C 4.634498 3.282768 4.147005 11.753339 1.526401 14 C 2.980108 5.376523 6.881286 10.009049 2.538993 15 C 1.294806 4.923761 6.454157 8.844154 2.525774 16 C 5.503388 4.074003 4.243040 12.870081 2.558147 17 C 5.433188 3.603217 4.520613 12.107327 2.540244 18 C 1.375602 6.059648 7.810446 6.845167 4.387779 19 C 6.825217 4.961072 4.703909 14.153525 3.846275 20 C 6.768039 4.570379 4.956945 13.451818 3.829383 21 C 6.077092 2.197288 1.320604 12.465382 3.520353 22 C 2.309027 6.450720 7.899295 7.753629 4.738975 23 C 7.344326 5.143731 5.022605 14.391882 4.310510 24 C 2.447714 6.828971 8.740619 5.378871 5.501706 25 C 6.504350 1.320374 1.351967 12.056206 4.057658 26 C 3.733665 7.964354 9.783106 4.820105 6.772581 27 C 2.818810 6.726054 8.820903 4.821162 5.583820 28 C 4.864073 8.859526 10.766917 3.501709 7.874925 29 C 4.200172 7.760629 9.897492 3.502326 6.874979 30 C 5.054678 8.771989 10.823378 2.586346 7.923602 31 C 6.447314 9.923512 12.000314 1.159432 9.242806 32 H 3.318514 4.918138 5.905808 10.903840 2.133096 33 H 3.009279 2.714332 4.196648 9.447862 2.149971 34 H 3.970114 3.295145 3.911263 11.019824 2.194021 35 H 2.724925 5.315169 7.083203 9.201414 2.808495 36 H 4.012180 5.451110 6.766311 10.954644 2.749905 37 H 3.220527 6.383694 7.831298 10.052198 3.485320 38 H 3.785391 2.023710 4.124754 9.701111 1.926958 39 H 5.190206 3.553066 4.895179 11.388023 2.706831 40 H 7.567107 5.763457 5.184498 15.004688 4.704684 41 H 7.498278 5.178860 5.597468 13.841081 4.699171 42 H 6.380130 3.221573 2.148081 13.023950 3.914667 43 H 3.348277 7.279878 8.623251 7.724595 5.746877 44 H 7.235145 2.096529 2.143890 12.302834 4.891476 45 H 4.094125 8.310567 9.964024 5.620195 7.047818 46 H 2.436319 6.033244 8.186640 5.638310 4.822888 47 H 5.827642 9.779030 11.618126 3.482617 8.843545 48 H 4.826863 7.952468 10.154468 3.483841 7.215642 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167166 3.064836 1.389899 3.844042 4.482840 17 C 3.536634 3.650109 1.392175 3.571938 4.870410 18 C 3.659601 4.394549 5.859303 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855177 5.814930 20 C 4.710689 4.804968 2.431594 4.632975 6.124947 21 C 4.792896 2.523497 3.431465 5.994563 5.374467 22 C 3.902166 4.470811 6.135979 4.769225 2.429485 23 C 5.049415 5.067309 2.784126 5.159032 6.496033 24 C 4.918519 5.535117 6.990650 5.288242 3.573482 25 C 5.581916 3.463482 3.999218 6.491247 6.155765 26 C 6.147301 6.638961 8.275044 6.577940 4.716043 27 C 5.190247 5.836555 7.009390 5.292780 4.106864 28 C 7.333148 7.781383 9.375356 7.636057 5.959615 29 C 6.548326 7.106723 8.274703 6.556252 5.488580 30 C 7.509681 7.990264 9.379753 7.630766 6.286759 31 C 8.881301 9.318978 10.677023 8.928592 7.695299 32 H 1.090549 2.804207 2.630064 2.153536 2.109215 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715432 1.085561 2.893357 4.193994 3.011097 35 H 2.152355 4.157824 3.520289 1.086954 2.717770 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714895 3.897703 2.124624 3.555820 4.884032 40 H 5.154904 5.039776 3.415740 5.647355 6.464768 41 H 5.585544 5.718327 3.413964 5.322378 6.973638 42 H 4.943567 2.859407 3.756027 6.230377 5.513560 43 H 4.933837 5.327196 7.129320 5.814303 3.485492 44 H 6.436401 4.443111 4.781300 7.211873 7.010412 45 H 6.334658 6.777522 8.535801 6.905176 4.843901 46 H 4.534673 5.273692 6.173912 4.508248 3.698185 47 H 8.271240 8.664164 10.352620 8.618337 6.853758 48 H 7.007782 7.566697 8.529087 6.864931 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742689 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408039 4.183930 6.830069 4.136322 4.805879 22 C 6.629364 7.218010 1.368512 7.983015 8.491157 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884228 7.712982 1.466531 9.227951 9.081435 25 C 4.524545 4.140077 7.341900 5.119413 4.771197 26 C 9.088663 9.062319 2.503127 10.449572 10.429621 27 C 8.083590 7.493212 2.473751 9.371928 8.858362 28 C 10.279480 10.050052 3.768673 11.630497 11.427487 29 C 9.398906 8.655082 3.749946 10.668654 10.007262 30 C 10.423444 9.872581 4.258851 11.734926 11.240849 31 C 11.765851 11.086568 5.685745 13.061305 12.442726 32 H 2.761965 3.826882 4.305871 3.979018 4.792619 33 H 4.117499 4.453789 3.623420 5.440114 5.704457 34 H 2.948087 4.201561 4.643225 4.234826 5.203653 35 H 4.563076 3.784562 4.041442 5.579336 4.944269 36 H 3.389059 2.933426 5.317397 4.164085 3.785490 37 H 4.564712 4.566465 4.301985 5.517952 5.515590 38 H 3.951067 2.847705 4.891038 4.997439 4.156180 39 H 3.342784 1.079644 6.516411 3.859794 2.142973 40 H 2.146600 3.859021 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837100 3.391125 1.079587 42 H 3.348682 4.695138 7.058892 4.013348 5.210047 43 H 7.541539 8.249667 2.209993 8.886764 9.511149 44 H 5.392502 4.653834 8.080502 5.858784 5.166831 45 H 9.207583 9.450945 2.733345 10.575048 10.795988 46 H 7.326640 6.542181 2.658613 8.566856 7.892333 47 H 11.205729 11.074153 4.641507 12.567289 12.451739 48 H 9.739360 8.740270 4.614599 10.950926 10.054582 21 22 23 24 25 21 C 0.000000 22 C 6.790650 0.000000 23 C 4.761880 8.799302 0.000000 24 C 7.886273 2.532456 9.735847 0.000000 25 C 2.086434 7.654710 5.205130 8.112660 0.000000 26 C 8.909328 3.020021 11.032713 1.398886 9.209032 27 C 8.119594 3.764358 9.686104 1.398585 8.008268 28 C 9.988988 4.399602 12.127849 2.417355 10.085528 29 C 9.289072 4.943648 10.911611 2.417915 8.997890 30 C 10.165445 5.203435 12.077595 2.792526 9.993147 31 C 11.419116 6.606939 13.342012 4.219440 11.104190 32 H 4.767974 4.222394 4.826356 5.677431 5.908834 33 H 3.239567 3.778681 6.088962 4.650599 3.879576 34 H 2.642878 4.400813 5.188584 5.927328 4.126346 35 H 6.314420 4.843175 5.707562 4.821362 6.492528 36 H 5.973638 5.788562 4.300930 6.341781 6.424285 37 H 6.864323 4.693493 5.911395 5.330640 7.509960 38 H 3.744677 5.588620 5.044689 5.591314 3.222819 39 H 4.670503 7.182328 3.363508 7.316367 4.219312 40 H 4.586923 8.499828 2.156208 9.956157 5.816193 41 H 5.637986 9.353353 2.136689 9.739543 5.280769 42 H 1.077129 6.817881 4.894060 8.228489 3.142867 43 H 7.506559 1.076265 9.766454 2.938547 8.438342 44 H 3.127194 8.502545 5.730910 8.723086 1.077017 45 H 9.006410 2.722207 11.278189 2.156294 9.524956 46 H 7.535298 4.024985 8.783368 2.139035 7.321015 47 H 10.824932 5.058450 13.115070 3.397051 10.979442 48 H 9.656275 5.881782 11.060892 3.397835 9.150875 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799489 6.116271 8.060033 7.490506 8.366441 33 H 5.699362 4.992716 6.805603 6.223963 7.036283 34 H 6.921606 6.437957 8.156859 7.749709 8.526905 35 H 6.170781 4.572761 7.095820 5.753431 6.921183 36 H 7.649774 6.266601 8.689785 7.495026 8.626085 37 H 6.513911 5.464363 7.587798 6.704134 7.674503 38 H 6.889924 5.285908 7.752688 6.363107 7.526826 39 H 8.694262 6.918751 9.574090 7.988478 9.264266 40 H 11.120968 10.205851 12.350392 11.529917 12.542394 41 H 11.113010 9.383733 12.036148 10.452860 11.739894 42 H 9.186314 8.616918 10.345284 9.841793 10.648095 43 H 2.911307 4.307342 4.244289 5.305647 5.283324 44 H 9.822323 8.478630 10.597189 9.359936 10.388451 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353791 3.321061 0.000000 34 H 9.896298 2.563567 1.772995 0.000000 35 H 8.156647 3.051466 4.239087 4.683860 0.000000 36 H 9.894946 2.504062 4.717409 4.515152 1.770931 37 H 8.972058 2.479232 4.892862 4.822442 1.768374 38 H 8.698479 4.021748 2.540862 3.480893 3.450642 39 H 10.410054 4.273449 4.487585 4.651951 3.447230 40 H 13.895259 4.515573 6.118432 4.701897 6.463237 41 H 12.877262 5.761170 6.552452 6.205403 5.490118 42 H 11.948001 4.685822 3.632261 2.541240 6.706199 43 H 6.616601 5.156179 4.594621 5.161009 5.901273 44 H 11.411793 6.843177 4.766499 5.174297 7.101725 45 H 4.570690 6.835718 5.863976 6.895741 6.655749 46 H 4.585742 5.542424 4.546426 5.975039 3.686273 47 H 2.666960 8.938334 7.671328 8.973368 8.122359 48 H 2.667270 8.012597 6.738357 8.308558 5.951013 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052691 4.603198 2.386699 0.000000 40 H 4.987672 6.187945 5.968680 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208410 6.989260 4.556677 5.338013 4.228537 43 H 6.830613 5.666808 6.563645 8.233911 9.337647 44 H 7.101285 8.264535 3.740177 4.576372 6.584167 45 H 7.984596 6.762847 7.384502 9.194503 11.159286 46 H 5.409916 4.812817 4.422488 5.913440 9.450798 47 H 9.684504 8.516924 8.763542 10.624103 13.250561 48 H 7.715696 7.083209 6.482915 7.969846 11.868045 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392203 7.464418 0.000000 44 H 5.476649 4.155445 9.289779 0.000000 45 H 11.552519 9.163705 2.249093 10.215603 0.000000 46 H 8.370951 8.092450 4.774348 7.763934 4.281442 47 H 13.082159 11.136298 4.693241 11.498811 2.449258 48 H 10.394244 10.294744 6.323540 9.403964 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257096923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858887950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3313 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3140 617. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000661 -0.000003295 -0.000002055 2 9 0.000000336 -0.000003522 -0.000000974 3 9 0.000000200 -0.000000200 -0.000000677 4 8 -0.000000235 0.000001487 0.000000687 5 7 -0.000000808 -0.000001703 0.000003093 6 7 0.000000283 0.000000216 -0.000001434 7 7 -0.000000834 -0.000000380 0.000003801 8 7 -0.000001126 -0.000002609 0.000005358 9 7 -0.000000452 0.000005185 0.000000603 10 6 0.000000032 -0.000000359 -0.000000093 11 6 0.000000453 -0.000000593 -0.000001910 12 6 -0.000000214 -0.000001892 0.000001331 13 6 -0.000000020 -0.000000303 -0.000000103 14 6 0.000000720 0.000000991 -0.000003236 15 6 0.000000594 -0.000001143 -0.000001767 16 6 0.000000166 -0.000001931 -0.000000609 17 6 -0.000000064 0.000001346 0.000000085 18 6 0.000000223 -0.000000612 -0.000001335 19 6 0.000000427 -0.000001887 -0.000000777 20 6 -0.000000102 0.000001407 -0.000000100 21 6 -0.000000730 -0.000003006 0.000003783 22 6 0.000000523 -0.000002560 -0.000001565 23 6 0.000000087 -0.000000217 -0.000000521 24 6 0.000000252 0.000000651 -0.000000912 25 6 -0.000001131 -0.000000521 0.000005264 26 6 0.000000274 -0.000000054 -0.000000914 27 6 0.000000027 0.000002531 -0.000000619 28 6 0.000000062 0.000001148 -0.000000603 29 6 -0.000000102 0.000003659 -0.000000058 30 6 -0.000000149 0.000003009 -0.000000225 31 6 -0.000000296 0.000004232 0.000000296 32 1 0.000000696 -0.000001911 -0.000002473 33 1 -0.000000317 -0.000001632 0.000001693 34 1 0.000000013 -0.000003338 0.000000747 35 1 0.000000516 0.000002259 -0.000002655 36 1 0.000000724 0.000001335 -0.000003301 37 1 0.000001044 0.000000742 -0.000004553 38 1 -0.000000507 0.000001436 0.000001937 39 1 -0.000000219 0.000002600 0.000000394 40 1 0.000000439 -0.000003176 -0.000001171 41 1 -0.000000173 0.000002699 0.000000109 42 1 -0.000000457 -0.000004357 0.000002970 43 1 0.000000573 -0.000003411 -0.000001676 44 1 -0.000001524 0.000000421 0.000006261 45 1 0.000000383 -0.000001479 -0.000001311 46 1 -0.000000051 0.000003004 -0.000000453 47 1 0.000000125 0.000000606 -0.000000594 48 1 -0.000000324 0.000005127 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001891 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 0.000000046 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= -5.41D-11 DEPred=-1.24D-11 R= 4.35D+00 Trust test= 4.35D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.10383024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.625926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570514 2.601819 2 9 0 -3.556454 -0.945752 1.733660 3 9 0 -6.924679 -0.955651 -1.506380 4 8 0 -0.782368 0.315544 -1.214388 5 7 0 -2.183185 1.986168 0.810096 6 7 0 1.563176 -1.044158 0.236812 7 7 0 -1.974622 2.727566 -0.298790 8 7 0 -3.796968 3.457337 0.804345 9 7 0 8.658702 0.774881 -1.744824 10 6 0 -1.502785 -0.184664 -0.115633 11 6 0 -0.864157 -1.546704 0.272597 12 6 0 -1.375814 0.813209 1.054989 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773673 -2.474251 -0.935800 15 6 0 0.491473 -1.365348 0.888588 16 6 0 -3.929330 -0.768453 0.445789 17 6 0 -3.407587 -0.220039 -1.795905 18 6 0 2.655854 -0.935375 1.065365 19 6 0 -5.260858 -0.963150 0.138697 20 6 0 -4.734915 -0.405260 -2.157409 21 6 0 -3.278556 2.424596 1.443633 22 6 0 2.396175 -1.184067 2.385798 23 6 0 -5.638406 -0.773931 -1.178601 24 6 0 3.952384 -0.572936 0.483676 25 6 0 -2.967408 3.596911 -0.254033 26 6 0 5.120582 -0.540754 1.252546 27 6 0 4.028789 -0.250284 -0.875035 28 6 0 6.331266 -0.193762 0.685554 29 6 0 5.234913 0.097383 -1.453358 30 6 0 6.394918 0.127967 -0.674325 31 6 0 7.643808 0.485049 -1.264962 32 1 0 -1.519386 -1.987159 1.024907 33 1 0 -0.332466 1.112525 1.137376 34 1 0 -1.699282 0.378649 1.995716 35 1 0 -0.097709 -2.051131 -1.674387 36 1 0 -1.754212 -2.608776 -1.389380 37 1 0 -0.395094 -3.448622 -0.632404 38 1 0 -1.020621 1.253159 -1.304475 39 1 0 -2.679147 0.062817 -2.540887 40 1 0 -5.972219 -1.247816 0.898231 41 1 0 -5.068750 -0.268242 -3.174900 42 1 0 -3.646963 1.972247 2.349096 43 1 0 3.070679 -1.162178 3.224196 44 1 0 -3.088512 4.355631 -1.008780 45 1 0 5.089013 -0.794071 2.302681 46 1 0 3.126112 -0.275684 -1.466807 47 1 0 7.228938 -0.172640 1.286117 48 1 0 5.285616 0.346089 -2.503491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721173 4.673638 0.000000 4 O 4.522104 4.239977 6.279265 0.000000 5 N 4.942339 3.366748 6.041698 2.975199 0.000000 6 N 2.557715 5.334871 8.665461 3.075117 4.852499 7 N 5.854580 4.486235 6.287084 2.842119 1.350110 8 N 7.009105 4.506514 5.881878 4.799371 2.183728 9 N 9.329629 12.816805 15.680987 9.467110 11.204524 10 C 3.788359 2.866478 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343818 2.384487 3.809189 12 C 3.544998 2.882660 6.362341 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148035 6.361334 2.803683 4.993016 15 C 1.743805 4.156431 7.804039 2.978351 4.288661 16 C 5.208517 1.352435 3.580241 3.719489 3.281718 17 C 6.196504 3.606473 3.604841 2.741676 3.627361 18 C 2.533882 6.248160 9.919723 4.310852 5.658346 19 C 6.518449 2.334352 2.339793 4.850027 4.315243 20 C 7.350028 4.101380 2.349859 4.126920 4.586538 21 C 5.786239 3.394199 5.781251 4.212378 1.339189 22 C 1.710787 5.992986 10.103442 5.031234 5.788244 23 C 7.460359 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621293 11.064235 5.107906 6.655883 25 C 6.973538 4.993364 6.160697 4.057592 2.083715 26 C 4.694501 8.699797 12.364147 6.454753 7.741196 27 C 4.962213 8.051390 10.994298 4.856187 6.813957 28 C 6.065377 9.971511 13.457530 7.380580 8.789965 29 C 6.276754 9.409217 12.205219 6.025975 7.982413 30 C 6.749416 10.294711 13.389481 7.200020 8.901701 31 C 8.172471 11.682670 14.641540 8.428032 10.155245 32 H 2.789561 2.395101 6.057113 3.295463 4.034117 33 H 3.240578 3.871196 7.397572 2.523566 2.072565 34 H 3.183487 2.296040 6.430381 3.339084 2.055231 35 H 4.384614 4.979916 6.916344 2.506293 5.178962 36 H 4.821519 3.970781 5.429571 3.086543 5.112262 37 H 3.909509 4.675127 7.043736 3.828528 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895426 40 H 6.936098 2.573928 2.602825 5.817371 4.982288 41 H 8.297624 5.180735 2.588622 4.749471 5.411935 42 H 5.647358 2.983567 5.846427 4.863023 2.123997 43 H 2.443171 6.796134 11.060207 6.060583 6.583544 44 H 7.927245 5.987037 6.570654 4.656488 3.121263 45 H 4.424296 8.665501 12.604120 6.933552 7.927320 46 H 4.889412 7.439669 10.073843 3.960995 6.203942 47 H 6.763422 10.822324 14.447699 8.406657 9.668253 48 H 7.096962 9.889616 12.319905 6.203479 8.333829 6 7 8 9 10 6 N 0.000000 7 N 5.198921 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907410 12.993751 0.000000 10 C 3.203601 2.955885 4.401569 10.335900 0.000000 11 C 2.479068 4.452976 5.824480 10.007227 1.553615 12 C 3.571679 2.419928 3.593915 10.417866 1.543447 13 C 4.634501 3.282760 4.147009 11.753352 1.526402 14 C 2.980109 5.376519 6.881290 10.009051 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525775 16 C 5.503390 4.073994 4.243040 12.870090 2.558148 17 C 5.433194 3.603209 4.520622 12.107346 2.540244 18 C 1.375602 6.059651 7.810440 6.845168 4.387779 19 C 6.825220 4.961061 4.703910 14.153535 3.846276 20 C 6.768044 4.570369 4.956954 13.451838 3.829383 21 C 6.077091 2.197288 1.320604 12.465390 3.520356 22 C 2.309027 6.450718 7.899282 7.753629 4.738972 23 C 7.344330 5.143720 5.022609 14.391898 4.310510 24 C 2.447715 6.828980 8.740618 5.378871 5.501709 25 C 6.504355 1.320374 1.351967 12.056233 4.057658 26 C 3.733668 7.964326 9.783063 4.820105 6.772570 27 C 2.818810 6.726113 8.820955 4.821161 5.583844 28 C 4.864076 8.859508 10.766883 3.501709 7.874919 29 C 4.200173 7.760688 9.897545 3.502326 6.875001 30 C 5.054680 8.772009 10.823388 2.586346 7.923610 31 C 6.447316 9.923536 12.000328 1.159432 9.242815 32 H 3.318513 4.918135 5.905809 10.903842 2.133096 33 H 3.009278 2.714334 4.196645 9.447867 2.149971 34 H 3.970108 3.295145 3.911263 11.019823 2.194021 35 H 2.724924 5.315168 7.083209 9.201416 2.808497 36 H 4.012180 5.451102 6.766315 10.954646 2.749903 37 H 3.220528 6.383691 7.831301 10.052198 3.485320 38 H 3.785398 2.023708 4.124758 9.701132 1.926957 39 H 5.190213 3.553061 4.895189 11.388045 2.706831 40 H 7.567108 5.763446 5.184496 15.004696 4.704684 41 H 7.498284 5.178851 5.597479 13.841104 4.699171 42 H 6.380125 3.221573 2.148080 13.023950 3.914672 43 H 3.348277 7.279877 8.623235 7.724594 5.746875 44 H 7.235152 2.096529 2.143890 12.302869 4.891475 45 H 4.094129 8.310507 9.963943 5.620194 7.047796 46 H 2.436317 6.033346 8.186735 5.638310 4.822929 47 H 5.827645 9.778990 11.618066 3.482617 8.843531 48 H 4.826863 7.952559 10.154555 3.483841 7.215674 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056050 0.000000 15 C 1.500022 2.874119 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844047 4.482839 17 C 3.536633 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394543 5.859304 4.258458 2.213747 19 C 4.437279 4.369051 2.443102 4.855182 5.814930 20 C 4.710689 4.804969 2.431594 4.632978 6.124948 21 C 4.792898 2.523497 3.431472 5.994568 5.374464 22 C 3.902165 4.470802 6.135976 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159037 6.496034 24 C 4.918521 5.535115 6.990654 5.288245 3.573483 25 C 5.581915 3.463482 3.999215 6.491247 6.155766 26 C 6.147304 6.638932 8.275036 6.577957 4.716045 27 C 5.190249 5.836587 7.009412 5.292765 4.106865 28 C 7.333151 7.781360 9.375353 7.636071 5.959616 29 C 6.548328 7.106752 8.274725 6.556240 5.488581 30 C 7.509684 7.990267 9.379763 7.630768 6.286761 31 C 8.881304 9.318982 10.677034 8.928594 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166255 2.623095 34 H 2.715430 1.085561 2.893358 4.193993 3.011091 35 H 2.152355 4.157823 3.520295 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679706 3.753730 3.735309 39 H 3.714894 3.897703 2.124624 3.555819 4.884034 40 H 5.154906 5.039776 3.415740 5.647362 6.464768 41 H 5.585544 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756038 6.230384 5.513554 43 H 4.933836 5.327187 7.129316 5.814306 3.485492 44 H 6.436400 4.443110 4.781295 7.211872 7.010414 45 H 6.334662 6.777469 8.535784 6.905206 4.843903 46 H 4.534674 5.273754 6.173948 4.508214 3.698186 47 H 8.271243 8.664126 10.352610 8.618359 6.853760 48 H 7.007784 7.566745 8.529120 6.864908 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742692 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408044 4.183940 6.830060 4.136327 4.805890 22 C 6.629358 7.218009 1.368512 7.983009 8.491155 23 C 2.357884 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712989 1.466531 9.227953 9.081443 25 C 4.524538 4.140077 7.341901 5.119405 4.771194 26 C 9.088653 9.062317 2.503127 10.449564 10.429620 27 C 8.083608 7.493237 2.473752 9.371946 8.858386 28 C 10.279474 10.050054 3.768673 11.630493 11.427490 29 C 9.398924 8.655109 3.749947 10.668673 10.007287 30 C 10.423450 9.872596 4.258852 11.734933 11.240865 31 C 11.765859 11.086585 5.685746 13.061314 12.442744 32 H 2.761965 3.826879 4.305870 3.979017 4.792616 33 H 4.117499 4.453789 3.623415 5.440114 5.704458 34 H 2.948089 4.201562 4.643213 4.234828 5.203655 35 H 4.563083 3.784568 4.041443 5.579344 4.944277 36 H 3.389067 2.933424 5.317398 4.164093 3.785491 37 H 4.564716 4.566465 4.301989 5.517955 5.515591 38 H 3.951067 2.847705 4.891043 4.997438 4.156179 39 H 3.342784 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348693 4.695153 7.058877 4.013363 5.210065 43 H 7.541531 8.249666 2.209994 8.886756 9.511146 44 H 5.392493 4.653830 8.080506 5.858773 5.166824 45 H 9.207563 9.450933 2.733346 10.575030 10.795978 46 H 7.326671 6.542219 2.658615 8.566885 7.892367 47 H 11.205716 11.074149 4.641507 12.567278 12.451737 48 H 9.739388 8.740307 4.614599 10.950953 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790633 0.000000 23 C 4.761889 8.799298 0.000000 24 C 7.886267 2.532457 9.735852 0.000000 25 C 2.086434 7.654704 5.205125 8.112667 0.000000 26 C 8.909284 3.020018 11.032709 1.398887 9.208998 27 C 8.119636 3.764361 9.686125 1.398585 8.008329 28 C 9.988952 4.399600 12.127849 2.417356 10.085503 29 C 9.289114 4.943650 10.911633 2.417915 8.997952 30 C 10.165449 5.203435 12.077607 2.792527 9.993166 31 C 11.419122 6.606939 13.342027 4.219440 11.104213 32 H 4.767976 4.222393 4.826354 5.677431 5.908832 33 H 3.239564 3.778674 6.088963 4.650596 3.879577 34 H 2.642877 4.400797 5.188586 5.927319 4.126346 35 H 6.314425 4.843177 5.707571 4.821364 6.492531 36 H 5.973644 5.788564 4.300936 6.341784 6.424283 37 H 6.864326 4.693499 5.911398 5.330644 7.509960 38 H 3.744681 5.588622 5.044688 5.591323 3.222822 39 H 4.670513 7.182329 3.363508 7.316377 4.219315 40 H 4.586927 8.499820 2.156208 9.956157 5.816183 41 H 5.637998 9.353353 2.136689 9.739552 5.280768 42 H 1.077129 6.817858 4.894077 8.228477 3.142867 43 H 7.506540 1.076265 9.766449 2.938547 8.438336 44 H 3.127194 8.502542 5.730900 8.723097 1.077017 45 H 9.006331 2.722202 11.278176 2.156294 9.524885 46 H 7.535380 4.024989 8.783398 2.139035 7.321120 47 H 10.824873 5.058447 13.115065 3.397051 10.979392 48 H 9.656346 5.881785 11.060924 3.397835 9.150974 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447151 1.426914 32 H 6.799492 6.116270 8.060036 7.490506 8.366443 33 H 5.699327 4.992754 6.805575 6.223996 7.036285 34 H 6.921572 6.437979 8.156831 7.749729 8.526901 35 H 6.170798 4.572745 7.095834 5.753419 6.921185 36 H 7.649790 6.266588 8.689798 7.495016 8.626087 37 H 6.513940 5.464336 7.587822 6.704111 7.674504 38 H 6.889910 5.285953 7.752680 6.363151 7.526843 39 H 8.694263 6.918778 9.574095 7.988508 9.264284 40 H 11.120959 10.205866 12.350385 11.529933 12.542400 41 H 11.113012 9.383757 12.036154 10.452887 11.739912 42 H 9.186265 8.616951 10.345242 9.841824 10.648091 43 H 2.911301 4.307345 4.244286 5.305650 5.283324 44 H 9.822292 8.478698 10.597169 9.360007 10.388477 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353795 3.321065 0.000000 34 H 9.896296 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239085 4.683858 0.000000 36 H 9.894948 2.504063 4.717408 4.515153 1.770931 37 H 8.972058 2.479231 4.892863 4.822440 1.768374 38 H 8.698498 4.021748 2.540861 3.480893 3.450643 39 H 10.410075 4.273446 4.487585 4.651952 3.447234 40 H 13.895266 4.515573 6.118433 4.701899 6.463246 41 H 12.877283 5.761166 6.552452 6.205405 5.490125 42 H 11.947999 4.685826 3.632256 2.541239 6.706206 43 H 6.616600 5.156178 4.594615 5.160993 5.901274 44 H 11.411824 6.843174 4.766500 5.174297 7.101728 45 H 4.570689 6.835723 5.863913 6.895684 6.655777 46 H 4.585742 5.542422 4.546499 5.975086 3.686234 47 H 2.666959 8.938338 7.671284 8.973326 8.122381 48 H 2.667270 8.012596 6.738411 8.308594 5.950989 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790586 0.000000 39 H 3.052685 4.603196 2.386700 0.000000 40 H 4.987681 6.187950 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208421 6.989265 4.556682 5.338027 4.228550 43 H 6.830615 5.666813 6.563647 8.233912 9.337637 44 H 7.101281 8.264535 3.740180 4.576373 6.584154 45 H 7.984623 6.762899 7.384468 9.194494 11.159267 46 H 5.409887 4.812760 4.422568 5.913481 9.450824 47 H 9.684525 8.516962 8.763521 10.624102 13.250548 48 H 7.715675 7.083167 6.482981 7.969887 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128279 0.000000 43 H 10.392202 7.464392 0.000000 44 H 5.476643 4.155445 9.289777 0.000000 45 H 11.552512 9.163622 2.249081 10.215534 0.000000 46 H 8.370985 8.092519 4.774354 7.764047 4.281443 47 H 13.082161 11.136234 4.693235 11.498764 2.449257 48 H 10.394281 10.294803 6.323544 9.404075 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254342518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856133591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003352 -0.000002102 2 9 0.000000468 -0.000003556 -0.000000843 3 9 0.000000137 -0.000000190 -0.000000699 4 8 -0.000000173 0.000001318 0.000000557 5 7 -0.000000449 -0.000001953 0.000002972 6 7 0.000000363 0.000000142 -0.000001373 7 7 -0.000001067 -0.000000104 0.000004227 8 7 -0.000001055 -0.000002070 0.000004920 9 7 -0.000000378 0.000005229 0.000000584 10 6 -0.000000022 -0.000000331 0.000000085 11 6 0.000000530 -0.000000723 -0.000001955 12 6 -0.000000218 -0.000001911 0.000001365 13 6 0.000000144 -0.000000310 -0.000000290 14 6 0.000000692 0.000001065 -0.000003149 15 6 0.000000350 -0.000000982 -0.000001760 16 6 0.000000333 -0.000001858 -0.000000687 17 6 -0.000000098 0.000001347 0.000000075 18 6 0.000000470 -0.000000569 -0.000001328 19 6 0.000000140 -0.000001926 -0.000000864 20 6 -0.000000014 0.000001411 -0.000000071 21 6 -0.000000686 -0.000003095 0.000003572 22 6 0.000000525 -0.000002439 -0.000001724 23 6 0.000000205 -0.000000236 -0.000000502 24 6 0.000000121 0.000000596 -0.000000958 25 6 -0.000001338 -0.000000694 0.000005283 26 6 0.000000205 -0.000000048 -0.000001016 27 6 -0.000000059 0.000002478 -0.000000348 28 6 0.000000094 0.000001100 -0.000000564 29 6 -0.000000218 0.000003721 -0.000000130 30 6 -0.000000102 0.000002991 -0.000000031 31 6 -0.000000244 0.000004206 0.000000218 32 1 0.000000667 -0.000001889 -0.000002478 33 1 -0.000000306 -0.000001711 0.000001673 34 1 -0.000000047 -0.000003240 0.000000815 35 1 0.000000519 0.000002261 -0.000002680 36 1 0.000000714 0.000001320 -0.000003328 37 1 0.000001049 0.000000723 -0.000004569 38 1 -0.000000564 0.000001470 0.000001911 39 1 -0.000000246 0.000002607 0.000000429 40 1 0.000000441 -0.000003180 -0.000001136 41 1 -0.000000166 0.000002692 0.000000143 42 1 -0.000000565 -0.000004459 0.000003221 43 1 0.000000577 -0.000003433 -0.000001669 44 1 -0.000001522 0.000000325 0.000006384 45 1 0.000000391 -0.000001523 -0.000001301 46 1 -0.000000042 0.000003040 -0.000000469 47 1 0.000000101 0.000000574 -0.000000625 48 1 -0.000000318 0.000005166 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000045 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 2.27D-11 DEPred=-1.63D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.54784961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 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2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 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0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000032 0.000004 NO Predicted change in Energy=-1.176508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570513 2.601830 2 9 0 -3.556456 -0.945745 1.733663 3 9 0 -6.924674 -0.955657 -1.506384 4 8 0 -0.782364 0.315533 -1.214385 5 7 0 -2.183182 1.986172 0.810085 6 7 0 1.563174 -1.044158 0.236821 7 7 0 -1.974609 2.727567 -0.298801 8 7 0 -3.796964 3.457343 0.804316 9 7 0 8.658689 0.774900 -1.744832 10 6 0 -1.502784 -0.184667 -0.115628 11 6 0 -0.864158 -1.546705 0.272610 12 6 0 -1.375815 0.813213 1.054988 13 6 0 -2.968339 -0.395542 -0.486548 14 6 0 -0.773676 -2.474260 -0.935780 15 6 0 0.491472 -1.365347 0.888600 16 6 0 -3.929329 -0.768452 0.445791 17 6 0 -3.407582 -0.220049 -1.795905 18 6 0 2.655855 -0.935376 1.065372 19 6 0 -5.260857 -0.963149 0.138697 20 6 0 -4.734909 -0.405271 -2.157411 21 6 0 -3.278558 2.424603 1.443612 22 6 0 2.396178 -1.184068 2.385806 23 6 0 -5.638402 -0.773937 -1.178603 24 6 0 3.952382 -0.572936 0.483679 25 6 0 -2.967395 3.596912 -0.254056 26 6 0 5.120592 -0.540809 1.252533 27 6 0 4.028771 -0.250226 -0.875019 28 6 0 6.331274 -0.193813 0.685537 29 6 0 5.234892 0.097448 -1.453345 30 6 0 6.394910 0.127976 -0.674328 31 6 0 7.643797 0.485064 -1.264968 32 1 0 -1.519388 -1.987155 1.024923 33 1 0 -0.332466 1.112526 1.137377 34 1 0 -1.699288 0.378659 1.995717 35 1 0 -0.097712 -2.051145 -1.674371 36 1 0 -1.754214 -2.608789 -1.389358 37 1 0 -0.395095 -3.448629 -0.632378 38 1 0 -1.020615 1.253149 -1.304478 39 1 0 -2.679140 0.062804 -2.540887 40 1 0 -5.972220 -1.247812 0.898231 41 1 0 -5.068742 -0.268258 -3.174903 42 1 0 -3.646974 1.972258 2.349073 43 1 0 3.070684 -1.162176 3.224202 44 1 0 -3.088493 4.355630 -1.008806 45 1 0 5.089035 -0.794177 2.302656 46 1 0 3.126085 -0.275584 -1.466778 47 1 0 7.228956 -0.172735 1.286087 48 1 0 5.285584 0.346199 -2.503467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431154 0.000000 3 F 8.721179 4.673638 0.000000 4 O 4.522106 4.239976 6.279265 0.000000 5 N 4.942349 3.366751 6.041700 2.975198 0.000000 6 N 2.557714 5.334869 8.665458 3.075111 4.852495 7 N 5.854587 4.486242 6.287093 2.842121 1.350110 8 N 7.009118 4.506519 5.881877 4.799369 2.183729 9 N 9.329629 12.816798 15.680973 9.467094 11.204506 10 C 3.788364 2.866476 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343817 2.384487 3.809190 12 C 3.545008 2.882660 6.362340 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823170 14 C 3.953958 4.148030 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804038 2.978349 4.288661 16 C 5.208524 1.352435 3.580241 3.719489 3.281721 17 C 6.196508 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248162 9.919721 4.310848 5.658347 19 C 6.518455 2.334353 2.339794 4.850027 4.315246 20 C 7.350033 4.101380 2.349859 4.126920 4.586539 21 C 5.786254 3.394201 5.781246 4.212376 1.339189 22 C 1.710787 5.992991 10.103445 5.031233 5.788252 23 C 7.460364 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621292 11.064230 5.107898 6.655879 25 C 6.973548 4.993371 6.160704 4.057591 2.083716 26 C 4.694502 8.699806 12.364149 6.454758 7.741222 27 C 4.962210 8.051375 10.994281 4.856158 6.813913 28 C 6.065378 9.971518 13.457529 7.380581 8.789983 29 C 6.276753 9.409202 12.205200 6.025947 7.982369 30 C 6.749415 10.294707 13.389470 7.200007 8.901687 31 C 8.172471 11.682665 14.641527 8.428017 10.155229 32 H 2.789561 2.395098 6.057114 3.295463 4.034117 33 H 3.240584 3.871195 7.397572 2.523567 2.072565 34 H 3.183502 2.296039 6.430379 3.339085 2.055231 35 H 4.384612 4.979911 6.916337 2.506292 5.178961 36 H 4.821517 3.970775 5.429567 3.086546 5.112263 37 H 3.909503 4.675124 7.043735 3.828528 5.900425 38 H 5.132739 4.527243 6.306941 0.971598 2.521956 39 H 6.389905 4.478686 4.486872 2.328356 3.895425 40 H 6.936105 2.573928 2.602825 5.817371 4.982292 41 H 8.297628 5.180735 2.588621 4.749471 5.411935 42 H 5.647376 2.983566 5.846415 4.863020 2.123997 43 H 2.443171 6.796142 11.060212 6.060582 6.583552 44 H 7.927252 5.987044 6.570666 4.656488 3.121264 45 H 4.424298 8.665521 12.604129 6.933568 7.927374 46 H 4.889409 7.439643 10.073819 3.960946 6.203866 47 H 6.763424 10.822337 14.447702 8.406664 9.668288 48 H 7.096959 9.889593 12.319878 6.203439 8.333762 6 7 8 9 10 6 N 0.000000 7 N 5.198914 0.000000 8 N 7.022581 2.251759 0.000000 9 N 7.588298 10.907380 12.993728 0.000000 10 C 3.203598 2.955889 4.401568 10.335889 0.000000 11 C 2.479067 4.452978 5.824480 10.007224 1.553615 12 C 3.571677 2.419928 3.593915 10.417856 1.543447 13 C 4.634498 3.282767 4.147008 11.753340 1.526401 14 C 2.980109 5.376522 6.881288 10.009052 2.538993 15 C 1.294806 4.923761 6.454156 8.844154 2.525774 16 C 5.503387 4.074002 4.243042 12.870080 2.558147 17 C 5.433189 3.603216 4.520617 12.107329 2.540244 18 C 1.375602 6.059647 7.810442 6.845167 4.387778 19 C 6.825217 4.961070 4.703912 14.153525 3.846275 20 C 6.768040 4.570378 4.956950 13.451821 3.829383 21 C 6.077089 2.197287 1.320604 12.465375 3.520354 22 C 2.309027 6.450720 7.899292 7.753629 4.738975 23 C 7.344327 5.143730 5.022608 14.391884 4.310510 24 C 2.447714 6.828969 8.740614 5.378871 5.501705 25 C 6.504349 1.320374 1.351967 12.056202 4.057658 26 C 3.733666 7.964346 9.783095 4.820105 6.772578 27 C 2.818810 6.726058 8.820905 4.821162 5.583822 28 C 4.864073 8.859519 10.766906 3.501709 7.874923 29 C 4.200172 7.760632 9.897493 3.502326 6.874980 30 C 5.054678 8.771986 10.823372 2.586346 7.923601 31 C 6.447315 9.923509 12.000308 1.159432 9.242805 32 H 3.318514 4.918137 5.905809 10.903841 2.133096 33 H 3.009275 2.714332 4.196647 9.447856 2.149971 34 H 3.970111 3.295145 3.911263 11.019818 2.194021 35 H 2.724926 5.315169 7.083205 9.201416 2.808495 36 H 4.012181 5.451108 6.766313 10.954646 2.749904 37 H 3.220529 6.383693 7.831300 10.052202 3.485320 38 H 3.785391 2.023710 4.124755 9.701111 1.926958 39 H 5.190208 3.553066 4.895183 11.388027 2.706831 40 H 7.567106 5.763455 5.184500 15.004688 4.704684 41 H 7.498279 5.178859 5.597473 13.841085 4.699171 42 H 6.380126 3.221573 2.148081 13.023942 3.914669 43 H 3.348277 7.279879 8.623248 7.724595 5.746877 44 H 7.235144 2.096529 2.143890 12.302831 4.891476 45 H 4.094125 8.310556 9.964007 5.620195 7.047814 46 H 2.436319 6.033255 8.186649 5.638310 4.822893 47 H 5.827643 9.779020 11.618110 3.482617 8.843541 48 H 4.826863 7.952475 10.154473 3.483841 7.215645 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870410 18 C 3.659601 4.394545 5.859303 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855178 5.814930 20 C 4.710688 4.804969 2.431594 4.632976 6.124947 21 C 4.792897 2.523497 3.431468 5.994565 5.374466 22 C 3.902166 4.470809 6.135978 4.769225 2.429485 23 C 5.049415 5.067309 2.784126 5.159033 6.496033 24 C 4.918520 5.535114 6.990650 5.288244 3.573482 25 C 5.581916 3.463482 3.999218 6.491247 6.155765 26 C 6.147301 6.638954 8.275042 6.577944 4.716044 27 C 5.190247 5.836555 7.009392 5.292780 4.106864 28 C 7.333148 7.781376 9.375355 7.636060 5.959615 29 C 6.548326 7.106722 8.274705 6.556252 5.488580 30 C 7.509682 7.990259 9.379753 7.630768 6.286759 31 C 8.881302 9.318973 10.677023 8.928595 7.695299 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715432 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157823 3.520290 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154904 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322378 6.973638 42 H 4.943568 2.859407 3.756031 6.230380 5.513558 43 H 4.933837 5.327195 7.129319 5.814304 3.485492 44 H 6.436401 4.443111 4.781300 7.211873 7.010412 45 H 6.334658 6.777512 8.535798 6.905181 4.843901 46 H 4.534673 5.273697 6.173916 4.508244 3.698185 47 H 8.271240 8.664154 10.352618 8.618342 6.853759 48 H 7.007782 7.566699 8.529090 6.864930 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742689 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408042 4.183934 6.830065 4.136325 4.805883 22 C 6.629362 7.218010 1.368512 7.983013 8.491157 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712983 1.466531 9.227950 9.081436 25 C 4.524545 4.140079 7.341898 5.119413 4.771198 26 C 9.088660 9.062319 2.503127 10.449570 10.429621 27 C 8.083592 7.493216 2.473752 9.371930 8.858366 28 C 10.279478 10.050052 3.768673 11.630495 11.427487 29 C 9.398907 8.655086 3.749946 10.668656 10.007266 30 C 10.423443 9.872583 4.258851 11.734926 11.240852 31 C 11.765850 11.086570 5.685745 13.061305 12.442728 32 H 2.761965 3.826881 4.305871 3.979017 4.792618 33 H 4.117499 4.453789 3.623416 5.440114 5.704458 34 H 2.948088 4.201562 4.643221 4.234826 5.203654 35 H 4.563077 3.784564 4.041443 5.579338 4.944272 36 H 3.389062 2.933426 5.317398 4.164088 3.785490 37 H 4.564714 4.566465 4.301987 5.517953 5.515590 38 H 3.951067 2.847705 4.891038 4.997438 4.156180 39 H 3.342783 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348686 4.695143 7.058886 4.013353 5.210053 43 H 7.541537 8.249667 2.209993 8.886762 9.511148 44 H 5.392501 4.653835 8.080501 5.858784 5.166832 45 H 9.207579 9.450943 2.733346 10.575044 10.795986 46 H 7.326643 6.542187 2.658613 8.566860 7.892338 47 H 11.205726 11.074152 4.641507 12.567286 12.451739 48 H 9.739363 8.740275 4.614599 10.950929 10.054587 21 22 23 24 25 21 C 0.000000 22 C 6.790646 0.000000 23 C 4.761883 8.799301 0.000000 24 C 7.886267 2.532456 9.735847 0.000000 25 C 2.086434 7.654709 5.205131 8.112657 0.000000 26 C 8.909316 3.020020 11.032712 1.398886 9.209023 27 C 8.119595 3.764359 9.686107 1.398585 8.008271 28 C 9.988976 4.399601 12.127848 2.417355 10.085518 29 C 9.289071 4.943648 10.911614 2.417915 8.997893 30 C 10.165439 5.203435 12.077597 2.792526 9.993143 31 C 11.419109 6.606939 13.342014 4.219440 11.104186 32 H 4.767975 4.222394 4.826355 5.677431 5.908834 33 H 3.239566 3.778679 6.088963 4.650594 3.879577 34 H 2.642878 4.400810 5.188584 5.927323 4.126346 35 H 6.314421 4.843175 5.707564 4.821363 6.492529 36 H 5.973641 5.788562 4.300932 6.341783 6.424286 37 H 6.864325 4.693494 5.911396 5.330643 7.509961 38 H 3.744678 5.588622 5.044689 5.591314 3.222820 39 H 4.670506 7.182329 3.363508 7.316369 4.219314 40 H 4.586926 8.499826 2.156208 9.956156 5.816192 41 H 5.637990 9.353354 2.136689 9.739544 5.280771 42 H 1.077129 6.817876 4.894065 8.228482 3.142867 43 H 7.506555 1.076265 9.766453 2.938547 8.438341 44 H 3.127194 8.502545 5.730910 8.723084 1.077017 45 H 9.006393 2.722206 11.278186 2.156294 9.524942 46 H 7.535305 4.024985 8.783372 2.139035 7.321026 47 H 10.824917 5.058449 13.115069 3.397051 10.979429 48 H 9.656279 5.881783 11.060897 3.397835 9.150882 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699353 4.992716 6.805594 6.223962 7.036277 34 H 6.921598 6.437956 8.156851 7.749707 8.526900 35 H 6.170785 4.572760 7.095823 5.753432 6.921185 36 H 7.649778 6.266601 8.689788 7.495027 8.626087 37 H 6.513917 5.464362 7.587804 6.704134 7.674506 38 H 6.889921 5.285912 7.752685 6.363110 7.526826 39 H 8.694263 6.918755 9.574091 7.988483 9.264269 40 H 11.120966 10.205852 12.350389 11.529918 12.542394 41 H 11.113011 9.383737 12.036149 10.452865 11.739897 42 H 9.186301 8.616917 10.345271 9.841791 10.648087 43 H 2.911306 4.307342 4.244289 5.305648 5.283324 44 H 9.822314 8.478635 10.597181 9.359940 10.388448 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353785 3.321062 0.000000 34 H 9.896293 2.563568 1.772995 0.000000 35 H 8.156649 3.051466 4.239086 4.683860 0.000000 36 H 9.894948 2.504063 4.717409 4.515153 1.770931 37 H 8.972062 2.479232 4.892862 4.822442 1.768374 38 H 8.698479 4.021748 2.540862 3.480893 3.450641 39 H 10.410057 4.273448 4.487585 4.651952 3.447231 40 H 13.895258 4.515572 6.118432 4.701897 6.463240 41 H 12.877266 5.761168 6.552452 6.205404 5.490120 42 H 11.947993 4.685824 3.632260 2.541239 6.706201 43 H 6.616601 5.156179 4.594621 5.161006 5.901273 44 H 11.411789 6.843177 4.766499 5.174297 7.101726 45 H 4.570690 6.835719 5.863963 6.895730 6.655754 46 H 4.585742 5.542424 4.546432 5.975042 3.686269 47 H 2.666960 8.938335 7.671317 8.973357 8.122364 48 H 2.667270 8.012598 6.738359 8.308558 5.951011 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987675 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208414 6.989262 4.556679 5.338018 4.228541 43 H 6.830613 5.666808 6.563647 8.233912 9.337644 44 H 7.101285 8.264536 3.740178 4.576374 6.584166 45 H 7.984601 6.762857 7.384496 9.194502 11.159281 46 H 5.409913 4.812811 4.422497 5.913446 9.450801 47 H 9.684508 8.516933 8.763537 10.624103 13.250557 48 H 7.715695 7.083206 6.482921 7.969852 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392203 7.464412 0.000000 44 H 5.476650 4.155445 9.289780 0.000000 45 H 11.552518 9.163688 2.249091 10.215589 0.000000 46 H 8.370957 8.092455 4.774349 7.763946 4.281442 47 H 13.082160 11.136282 4.693240 11.498799 2.449257 48 H 10.394250 10.294746 6.323541 9.403973 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257107929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858898989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1466 393. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000660 -0.000003299 -0.000002033 2 9 0.000000339 -0.000003521 -0.000000969 3 9 0.000000203 -0.000000201 -0.000000675 4 8 -0.000000258 0.000001489 0.000000671 5 7 -0.000000816 -0.000001677 0.000003065 6 7 0.000000286 0.000000217 -0.000001434 7 7 -0.000000809 -0.000000342 0.000003781 8 7 -0.000001155 -0.000002629 0.000005375 9 7 -0.000000436 0.000005180 0.000000596 10 6 0.000000046 -0.000000337 -0.000000081 11 6 0.000000466 -0.000000623 -0.000001900 12 6 -0.000000219 -0.000001907 0.000001339 13 6 -0.000000001 -0.000000296 -0.000000113 14 6 0.000000721 0.000001002 -0.000003243 15 6 0.000000594 -0.000001128 -0.000001767 16 6 0.000000179 -0.000001927 -0.000000590 17 6 -0.000000081 0.000001348 0.000000069 18 6 0.000000236 -0.000000630 -0.000001347 19 6 0.000000419 -0.000001894 -0.000000765 20 6 -0.000000083 0.000001411 -0.000000099 21 6 -0.000000772 -0.000003002 0.000003804 22 6 0.000000509 -0.000002537 -0.000001580 23 6 0.000000079 -0.000000213 -0.000000547 24 6 0.000000256 0.000000645 -0.000000896 25 6 -0.000001080 -0.000000573 0.000005267 26 6 0.000000248 -0.000000053 -0.000000912 27 6 0.000000030 0.000002528 -0.000000613 28 6 0.000000058 0.000001134 -0.000000578 29 6 -0.000000112 0.000003667 -0.000000071 30 6 -0.000000142 0.000003014 -0.000000246 31 6 -0.000000308 0.000004239 0.000000301 32 1 0.000000703 -0.000001918 -0.000002477 33 1 -0.000000322 -0.000001635 0.000001691 34 1 0.000000013 -0.000003330 0.000000740 35 1 0.000000512 0.000002253 -0.000002650 36 1 0.000000723 0.000001335 -0.000003302 37 1 0.000001043 0.000000743 -0.000004552 38 1 -0.000000506 0.000001439 0.000001936 39 1 -0.000000216 0.000002606 0.000000396 40 1 0.000000435 -0.000003180 -0.000001166 41 1 -0.000000171 0.000002699 0.000000114 42 1 -0.000000456 -0.000004358 0.000002973 43 1 0.000000570 -0.000003414 -0.000001674 44 1 -0.000001523 0.000000420 0.000006261 45 1 0.000000386 -0.000001479 -0.000001320 46 1 -0.000000051 0.000003007 -0.000000454 47 1 0.000000131 0.000000603 -0.000000590 48 1 -0.000000323 0.000005126 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001891 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 0.000000045 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= -4.09D-12 DEPred=-1.18D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.65619039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 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0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.376122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570507 2.601820 2 9 0 -3.556455 -0.945757 1.733658 3 9 0 -6.924676 -0.955654 -1.506385 4 8 0 -0.782368 0.315549 -1.214384 5 7 0 -2.183190 1.986168 0.810100 6 7 0 1.563177 -1.044157 0.236812 7 7 0 -1.974625 2.727569 -0.298784 8 7 0 -3.796976 3.457334 0.804348 9 7 0 8.658706 0.774869 -1.744827 10 6 0 -1.502786 -0.184661 -0.115631 11 6 0 -0.864156 -1.546701 0.272597 12 6 0 -1.375817 0.813210 1.054993 13 6 0 -2.968341 -0.395537 -0.486549 14 6 0 -0.773672 -2.474247 -0.935801 15 6 0 0.491474 -1.365345 0.888588 16 6 0 -3.929330 -0.768455 0.445787 17 6 0 -3.407586 -0.220036 -1.795905 18 6 0 2.655856 -0.935373 1.065365 19 6 0 -5.260858 -0.963154 0.138693 20 6 0 -4.734913 -0.405257 -2.157411 21 6 0 -3.278563 2.424592 1.443635 22 6 0 2.396176 -1.184061 2.385799 23 6 0 -5.638404 -0.773933 -1.178604 24 6 0 3.952386 -0.572936 0.483675 25 6 0 -2.967413 3.596911 -0.254028 26 6 0 5.120583 -0.540748 1.252546 27 6 0 4.028792 -0.250293 -0.875038 28 6 0 6.331267 -0.193760 0.685553 29 6 0 5.234917 0.097372 -1.453362 30 6 0 6.394921 0.127961 -0.674328 31 6 0 7.643811 0.485040 -1.264965 32 1 0 -1.519384 -1.987158 1.024907 33 1 0 -0.332470 1.112527 1.137381 34 1 0 -1.699286 0.378648 1.995719 35 1 0 -0.097708 -2.051125 -1.674387 36 1 0 -1.754210 -2.608773 -1.389380 37 1 0 -0.395090 -3.448618 -0.632406 38 1 0 -1.020622 1.253164 -1.304471 39 1 0 -2.679145 0.062823 -2.540886 40 1 0 -5.972219 -1.247823 0.898227 41 1 0 -5.068747 -0.268238 -3.174902 42 1 0 -3.646973 1.972241 2.349096 43 1 0 3.070680 -1.162172 3.224196 44 1 0 -3.088517 4.355633 -1.008774 45 1 0 5.089013 -0.794058 2.302683 46 1 0 3.126116 -0.275696 -1.466811 47 1 0 7.228939 -0.172633 1.286117 48 1 0 5.285621 0.346071 -2.503496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522101 4.239977 6.279265 0.000000 5 N 4.942335 3.366749 6.041698 2.975199 0.000000 6 N 2.557715 5.334872 8.665461 3.075118 4.852503 7 N 5.854576 4.486237 6.287085 2.842119 1.350110 8 N 7.009103 4.506514 5.881875 4.799370 2.183728 9 N 9.329629 12.816809 15.680988 9.467113 11.204535 10 C 3.788357 2.866478 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343818 2.384487 3.809189 12 C 3.544996 2.882661 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823168 14 C 3.953963 4.148033 6.361332 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978350 4.288662 16 C 5.208517 1.352435 3.580241 3.719489 3.281718 17 C 6.196503 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248162 9.919723 4.310852 5.658349 19 C 6.518449 2.334352 2.339793 4.850027 4.315243 20 C 7.350028 4.101380 2.349859 4.126920 4.586537 21 C 5.786237 3.394199 5.781248 4.212378 1.339189 22 C 1.710787 5.992987 10.103443 5.031232 5.788244 23 C 7.460359 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064235 5.107906 6.655889 25 C 6.973535 4.993365 6.160696 4.057592 2.083715 26 C 4.694501 8.699799 12.364147 6.454752 7.741199 27 C 4.962213 8.051394 10.994299 4.856191 6.813968 28 C 6.065377 9.971514 13.457530 7.380581 8.789970 29 C 6.276755 9.409221 12.205219 6.025980 7.982425 30 C 6.749416 10.294715 13.389481 7.200023 8.901710 31 C 8.172471 11.682674 14.641540 8.428035 10.155256 32 H 2.789561 2.395100 6.057114 3.295463 4.034117 33 H 3.240574 3.871197 7.397572 2.523566 2.072565 34 H 3.183485 2.296040 6.430381 3.339084 2.055231 35 H 4.384616 4.979914 6.916341 2.506293 5.178962 36 H 4.821521 3.970778 5.429569 3.086544 5.112261 37 H 3.909512 4.675126 7.043735 3.828529 5.900425 38 H 5.132732 4.527243 6.306941 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328355 3.895424 40 H 6.936099 2.573928 2.602825 5.817371 4.982289 41 H 8.297624 5.180735 2.588622 4.749471 5.411933 42 H 5.647357 2.983566 5.846422 4.863022 2.123997 43 H 2.443171 6.796136 11.060208 6.060581 6.583544 44 H 7.927241 5.987038 6.570654 4.656488 3.121263 45 H 4.424295 8.665502 12.604120 6.933550 7.927320 46 H 4.889413 7.439674 10.073844 3.961002 6.203957 47 H 6.763422 10.822326 14.447699 8.406656 9.668256 48 H 7.096962 9.889621 12.319906 6.203486 8.333845 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022589 2.251759 0.000000 9 N 7.588299 10.907420 12.993766 0.000000 10 C 3.203603 2.955886 4.401568 10.335903 0.000000 11 C 2.479068 4.452977 5.824480 10.007227 1.553616 12 C 3.571683 2.419927 3.593915 10.417875 1.543447 13 C 4.634502 3.282761 4.147007 11.753355 1.526402 14 C 2.980107 5.376520 6.881289 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525775 16 C 5.503391 4.073995 4.243038 12.870093 2.558148 17 C 5.433194 3.603209 4.520618 12.107347 2.540244 18 C 1.375602 6.059653 7.810444 6.845168 4.387780 19 C 6.825220 4.961062 4.703908 14.153538 3.846276 20 C 6.768044 4.570370 4.956950 13.451838 3.829383 21 C 6.077096 2.197288 1.320604 12.465404 3.520355 22 C 2.309027 6.450716 7.899283 7.753629 4.738971 23 C 7.344331 5.143722 5.022606 14.391899 4.310510 24 C 2.447715 6.828985 8.740625 5.378871 5.501711 25 C 6.504359 1.320374 1.351967 12.056246 4.057657 26 C 3.733668 7.964327 9.783067 4.820105 6.772571 27 C 2.818810 6.726124 8.820968 4.821161 5.583848 28 C 4.864076 8.859511 10.766890 3.501709 7.874920 29 C 4.200173 7.760701 9.897560 3.502326 6.875006 30 C 5.054680 8.772018 10.823399 2.586346 7.923613 31 C 6.447316 9.923546 12.000342 1.159432 9.242819 32 H 3.318513 4.918135 5.905808 10.903841 2.133096 33 H 3.009283 2.714333 4.196646 9.447877 2.149971 34 H 3.970112 3.295145 3.911263 11.019832 2.194021 35 H 2.724923 5.315168 7.083208 9.201413 2.808496 36 H 4.012179 5.451103 6.766313 10.954643 2.749903 37 H 3.220525 6.383691 7.831300 10.052192 3.485320 38 H 3.785400 2.023709 4.124757 9.701138 1.926958 39 H 5.190213 3.553060 4.895185 11.388046 2.706831 40 H 7.567109 5.763447 5.184495 15.004699 4.704684 41 H 7.498283 5.178851 5.597474 13.841104 4.699171 42 H 6.380130 3.221573 2.148080 13.023964 3.914671 43 H 3.348277 7.279875 8.623236 7.724594 5.746874 44 H 7.235155 2.096529 2.143890 12.302882 4.891474 45 H 4.094129 8.310504 9.963943 5.620194 7.047795 46 H 2.436317 6.033362 8.186751 5.638310 4.822935 47 H 5.827645 9.778991 11.618071 3.482617 8.843531 48 H 4.826863 7.952576 10.154574 3.483841 7.215680 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874120 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844046 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394546 5.859304 4.258457 2.213747 19 C 4.437279 4.369051 2.443102 4.855180 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470802 6.135975 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159035 6.496034 24 C 4.918521 5.535120 6.990656 5.288243 3.573483 25 C 5.581915 3.463481 3.999214 6.491246 6.155766 26 C 6.147304 6.638934 8.275037 6.577957 4.716045 27 C 5.190249 5.836597 7.009414 5.292761 4.106865 28 C 7.333151 7.781364 9.375354 7.636070 5.959616 29 C 6.548328 7.106762 8.274728 6.556236 5.488581 30 C 7.509684 7.990275 9.379765 7.630765 6.286761 31 C 8.881304 9.318991 10.677037 8.928591 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623096 34 H 2.715430 1.085561 2.893358 4.193993 3.011092 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222334 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756035 6.230382 5.513556 43 H 4.933836 5.327187 7.129315 5.814306 3.485492 44 H 6.436400 4.443110 4.781295 7.211872 7.010414 45 H 6.334662 6.777468 8.535783 6.905207 4.843904 46 H 4.534674 5.273767 6.173952 4.508208 3.698186 47 H 8.271243 8.664129 10.352610 8.618359 6.853760 48 H 7.007784 7.566758 8.529124 6.864903 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742692 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408042 4.183937 6.830065 4.136325 4.805886 22 C 6.629358 7.218008 1.368512 7.983010 8.491155 23 C 2.357884 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712990 1.466531 9.227954 9.081443 25 C 4.524539 4.140075 7.341904 5.119405 4.771192 26 C 9.088654 9.062316 2.503127 10.449565 10.429620 27 C 8.083611 7.493239 2.473753 9.371948 8.858387 28 C 10.279475 10.050054 3.768673 11.630494 11.427490 29 C 9.398927 8.655110 3.749947 10.668675 10.007288 30 C 10.423453 9.872597 4.258852 11.734935 11.240865 31 C 11.765862 11.086586 5.685746 13.061316 12.442744 32 H 2.761965 3.826880 4.305870 3.979018 4.792617 33 H 4.117499 4.453789 3.623419 5.440114 5.704457 34 H 2.948089 4.201562 4.643218 4.234828 5.203655 35 H 4.563081 3.784567 4.041443 5.579342 4.944275 36 H 3.389064 2.933425 5.317398 4.164090 3.785491 37 H 4.564714 4.566465 4.301988 5.517954 5.515591 38 H 3.951067 2.847705 4.891043 4.997438 4.156179 39 H 3.342784 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695149 7.058883 4.013359 5.210060 43 H 7.541532 8.249665 2.209994 8.886757 9.511146 44 H 5.392494 4.653829 8.080508 5.858774 5.166823 45 H 9.207563 9.450932 2.733346 10.575030 10.795977 46 H 7.326674 6.542221 2.658615 8.566888 7.892369 47 H 11.205718 11.074148 4.641507 12.567279 12.451736 48 H 9.739392 8.740309 4.614599 10.950956 10.054619 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761885 8.799298 0.000000 24 C 7.886275 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205124 8.112673 0.000000 26 C 8.909289 3.020018 11.032709 1.398887 9.209000 27 C 8.119649 3.764361 9.686126 1.398585 8.008341 28 C 9.988959 4.399600 12.127849 2.417356 10.085508 29 C 9.289128 4.943650 10.911635 2.417915 8.997966 30 C 10.165460 5.203435 12.077608 2.792527 9.993176 31 C 11.419135 6.606939 13.342028 4.219440 11.104225 32 H 4.767975 4.222393 4.826355 5.677431 5.908832 33 H 3.239564 3.778673 6.088962 4.650603 3.879576 34 H 2.642877 4.400799 5.188586 5.927325 4.126345 35 H 6.314424 4.843178 5.707568 4.821363 6.492530 36 H 5.973642 5.788565 4.300934 6.341782 6.424283 37 H 6.864325 4.693500 5.911397 5.330641 7.509960 38 H 3.744680 5.588619 5.044688 5.591325 3.222821 39 H 4.670510 7.182328 3.363508 7.316377 4.219312 40 H 4.586925 8.499822 2.156208 9.956159 5.816184 41 H 5.637994 9.353352 2.136689 9.739551 5.280766 42 H 1.077129 6.817862 4.894072 8.228485 3.142867 43 H 7.506542 1.076265 9.766449 2.938547 8.438334 44 H 3.127194 8.502541 5.730899 8.723102 1.077017 45 H 9.006332 2.722202 11.278176 2.156294 9.524883 46 H 7.535395 4.024990 8.783400 2.139035 7.321136 47 H 10.824878 5.058446 13.115065 3.397051 10.979395 48 H 9.656363 5.881785 11.060926 3.397835 9.150992 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490505 8.366442 33 H 5.699330 4.992766 6.805580 6.224008 7.036295 34 H 6.921576 6.437988 8.156836 7.749739 8.526909 35 H 6.170798 4.572741 7.095834 5.753415 6.921183 36 H 7.649790 6.266585 8.689798 7.495012 8.626085 37 H 6.513939 5.464329 7.587820 6.704103 7.674499 38 H 6.889909 5.285960 7.752681 6.363159 7.526848 39 H 8.694262 6.918780 9.574094 7.988509 9.264284 40 H 11.120960 10.205869 12.350387 11.529935 12.542402 41 H 11.113011 9.383758 12.036154 10.452888 11.739912 42 H 9.186271 8.616964 10.345251 9.841838 10.648103 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822293 8.478710 10.597173 9.360021 10.388487 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353805 3.321064 0.000000 34 H 9.896304 2.563568 1.772995 0.000000 35 H 8.156646 3.051466 4.239086 4.683858 0.000000 36 H 9.894946 2.504063 4.717409 4.515152 1.770931 37 H 8.972053 2.479231 4.892863 4.822440 1.768374 38 H 8.698504 4.021748 2.540860 3.480893 3.450643 39 H 10.410075 4.273447 4.487584 4.651951 3.447233 40 H 13.895268 4.515573 6.118433 4.701899 6.463243 41 H 12.877283 5.761168 6.552452 6.205405 5.490123 42 H 11.948012 4.685825 3.632257 2.541239 6.706204 43 H 6.616600 5.156178 4.594614 5.160994 5.901275 44 H 11.411836 6.843174 4.766499 5.174297 7.101727 45 H 4.570689 6.835723 5.863913 6.895685 6.655778 46 H 4.585742 5.542422 4.546515 5.975097 3.686228 47 H 2.666959 8.938338 7.671288 8.973330 8.122381 48 H 2.667270 8.012595 6.738426 8.308606 5.950983 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052687 4.603197 2.386700 0.000000 40 H 4.987678 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208417 6.989263 4.556681 5.338023 4.228546 43 H 6.830615 5.666814 6.563644 8.233910 9.337639 44 H 7.101281 8.264534 3.740179 4.576370 6.584155 45 H 7.984624 6.762900 7.384464 9.194492 11.159268 46 H 5.409882 4.812749 4.422579 5.913484 9.450827 47 H 9.684525 8.516961 8.763520 10.624101 13.250549 48 H 7.715671 7.083158 6.482991 7.969889 11.868074 41 42 43 44 45 41 H 0.000000 42 H 6.128274 0.000000 43 H 10.392201 7.464395 0.000000 44 H 5.476641 4.155445 9.289775 0.000000 45 H 11.552511 9.163624 2.249080 10.215531 0.000000 46 H 8.370986 8.092534 4.774355 7.764063 4.281443 47 H 13.082160 11.136241 4.693235 11.498766 2.449256 48 H 10.394282 10.294820 6.323545 9.404094 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898406 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253186564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854977618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000658 -0.000003349 -0.000002119 2 9 0.000000457 -0.000003555 -0.000000849 3 9 0.000000136 -0.000000191 -0.000000698 4 8 -0.000000160 0.000001323 0.000000583 5 7 -0.000000426 -0.000001967 0.000002968 6 7 0.000000365 0.000000144 -0.000001368 7 7 -0.000001096 -0.000000135 0.000004239 8 7 -0.000001034 -0.000002051 0.000004897 9 7 -0.000000387 0.000005234 0.000000587 10 6 -0.000000022 -0.000000346 0.000000056 11 6 0.000000519 -0.000000686 -0.000001955 12 6 -0.000000217 -0.000001891 0.000001359 13 6 0.000000120 -0.000000314 -0.000000284 14 6 0.000000693 0.000001047 -0.000003150 15 6 0.000000355 -0.000001003 -0.000001759 16 6 0.000000323 -0.000001865 -0.000000689 17 6 -0.000000090 0.000001344 0.000000088 18 6 0.000000454 -0.000000558 -0.000001318 19 6 0.000000153 -0.000001920 -0.000000867 20 6 -0.000000028 0.000001407 -0.000000069 21 6 -0.000000659 -0.000003099 0.000003575 22 6 0.000000541 -0.000002456 -0.000001723 23 6 0.000000208 -0.000000234 -0.000000500 24 6 0.000000119 0.000000599 -0.000000961 25 6 -0.000001366 -0.000000660 0.000005284 26 6 0.000000220 -0.000000051 -0.000001020 27 6 -0.000000057 0.000002485 -0.000000358 28 6 0.000000094 0.000001107 -0.000000579 29 6 -0.000000213 0.000003715 -0.000000119 30 6 -0.000000105 0.000002990 -0.000000022 31 6 -0.000000239 0.000004198 0.000000220 32 1 0.000000664 -0.000001884 -0.000002476 33 1 -0.000000304 -0.000001705 0.000001677 34 1 -0.000000044 -0.000003255 0.000000819 35 1 0.000000523 0.000002266 -0.000002683 36 1 0.000000715 0.000001321 -0.000003327 37 1 0.000001051 0.000000724 -0.000004569 38 1 -0.000000561 0.000001462 0.000001916 39 1 -0.000000250 0.000002601 0.000000428 40 1 0.000000440 -0.000003179 -0.000001139 41 1 -0.000000167 0.000002692 0.000000140 42 1 -0.000000566 -0.000004463 0.000003223 43 1 0.000000579 -0.000003428 -0.000001670 44 1 -0.000001521 0.000000325 0.000006385 45 1 0.000000389 -0.000001524 -0.000001295 46 1 -0.000000042 0.000003039 -0.000000468 47 1 0.000000098 0.000000575 -0.000000627 48 1 -0.000000319 0.000005169 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006385 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000046 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= 7.73D-12 DEPred=-1.38D-11 R=-5.62D-01 Trust test=-5.62D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.55986168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 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D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.280361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570517 2.601828 2 9 0 -3.556455 -0.945743 1.733663 3 9 0 -6.924676 -0.955655 -1.506381 4 8 0 -0.782364 0.315531 -1.214387 5 7 0 -2.183179 1.986172 0.810084 6 7 0 1.563173 -1.044159 0.236821 7 7 0 -1.974608 2.727565 -0.298804 8 7 0 -3.796959 3.457346 0.804318 9 7 0 8.658688 0.774905 -1.744829 10 6 0 -1.502784 -0.184668 -0.115630 11 6 0 -0.864159 -1.546707 0.272608 12 6 0 -1.375813 0.813212 1.054986 13 6 0 -2.968339 -0.395543 -0.486548 14 6 0 -0.773677 -2.474262 -0.935782 15 6 0 0.491471 -1.365349 0.888598 16 6 0 -3.929329 -0.768451 0.445791 17 6 0 -3.407583 -0.220050 -1.795905 18 6 0 2.655854 -0.935378 1.065371 19 6 0 -5.260858 -0.963148 0.138698 20 6 0 -4.734910 -0.405271 -2.157410 21 6 0 -3.278553 2.424605 1.443613 22 6 0 2.396177 -1.184071 2.385805 23 6 0 -5.638403 -0.773936 -1.178601 24 6 0 3.952381 -0.572936 0.483680 25 6 0 -2.967393 3.596913 -0.254056 26 6 0 5.120591 -0.540807 1.252534 27 6 0 4.028771 -0.250227 -0.875019 28 6 0 6.331272 -0.193809 0.685539 29 6 0 5.234892 0.097447 -1.453344 30 6 0 6.394909 0.127979 -0.674327 31 6 0 7.643796 0.485068 -1.264966 32 1 0 -1.519389 -1.987156 1.024922 33 1 0 -0.332463 1.112524 1.137374 34 1 0 -1.699285 0.378659 1.995716 35 1 0 -0.097713 -2.051147 -1.674372 36 1 0 -1.754215 -2.608790 -1.389360 37 1 0 -0.395097 -3.448631 -0.632380 38 1 0 -1.020615 1.253147 -1.304481 39 1 0 -2.679142 0.062802 -2.540888 40 1 0 -5.972220 -1.247809 0.898234 41 1 0 -5.068744 -0.268258 -3.174902 42 1 0 -3.646967 1.972261 2.349076 43 1 0 3.070683 -1.162180 3.224201 44 1 0 -3.088491 4.355630 -1.008807 45 1 0 5.089033 -0.794173 2.302658 46 1 0 3.126085 -0.275587 -1.466779 47 1 0 7.228953 -0.172729 1.286090 48 1 0 5.285584 0.346198 -2.503466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522107 4.239976 6.279265 0.000000 5 N 4.942349 3.366751 6.041700 2.975199 0.000000 6 N 2.557714 5.334868 8.665458 3.075111 4.852493 7 N 5.854588 4.486241 6.287092 2.842121 1.350110 8 N 7.009118 4.506519 5.881880 4.799370 2.183729 9 N 9.329629 12.816796 15.680973 9.467093 11.204501 10 C 3.788364 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545008 2.882660 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411195 2.823171 14 C 3.953957 4.148031 6.361332 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978349 4.288661 16 C 5.208523 1.352435 3.580241 3.719489 3.281721 17 C 6.196508 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248160 9.919721 4.310848 5.658345 19 C 6.518454 2.334353 2.339794 4.850027 4.315246 20 C 7.350032 4.101380 2.349859 4.126920 4.586540 21 C 5.786253 3.394202 5.781249 4.212377 1.339189 22 C 1.710787 5.992990 10.103445 5.031234 5.788251 23 C 7.460363 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621290 11.064230 5.107898 6.655875 25 C 6.973548 4.993370 6.160705 4.057592 2.083716 26 C 4.694502 8.699804 12.364148 6.454757 7.741217 27 C 4.962210 8.051374 10.994282 4.856158 6.813910 28 C 6.065377 9.971515 13.457529 7.380581 8.789978 29 C 6.276753 9.409200 12.205201 6.025947 7.982366 30 C 6.749415 10.294705 13.389471 7.200006 8.901683 31 C 8.172471 11.682663 14.641527 8.428017 10.155224 32 H 2.789561 2.395098 6.057113 3.295463 4.034118 33 H 3.240586 3.871195 7.397572 2.523567 2.072566 34 H 3.183501 2.296039 6.430380 3.339085 2.055231 35 H 4.384612 4.979912 6.916339 2.506292 5.178961 36 H 4.821516 3.970777 5.429568 3.086546 5.112263 37 H 3.909502 4.675125 7.043735 3.828528 5.900426 38 H 5.132740 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895426 40 H 6.936103 2.573928 2.602825 5.817371 4.982292 41 H 8.297628 5.180735 2.588621 4.749472 5.411936 42 H 5.647375 2.983567 5.846419 4.863021 2.123997 43 H 2.443171 6.796140 11.060211 6.060584 6.583552 44 H 7.927254 5.987044 6.570666 4.656488 3.121264 45 H 4.424297 8.665518 12.604128 6.933567 7.927368 46 H 4.889409 7.439643 10.073820 3.960946 6.203865 47 H 6.763424 10.822334 14.447702 8.406663 9.668282 48 H 7.096959 9.889592 12.319880 6.203439 8.333760 6 7 8 9 10 6 N 0.000000 7 N 5.198913 0.000000 8 N 7.022579 2.251759 0.000000 9 N 7.588298 10.907376 12.993721 0.000000 10 C 3.203597 2.955888 4.401569 10.335888 0.000000 11 C 2.479067 4.452978 5.824481 10.007225 1.553615 12 C 3.571675 2.419928 3.593915 10.417852 1.543447 13 C 4.634498 3.282766 4.147010 11.753339 1.526401 14 C 2.980110 5.376522 6.881290 10.009053 2.538993 15 C 1.294806 4.923761 6.454156 8.844154 2.525774 16 C 5.503387 4.074001 4.243043 12.870079 2.558147 17 C 5.433189 3.603216 4.520620 12.107330 2.540244 18 C 1.375602 6.059645 7.810439 6.845167 4.387778 19 C 6.825217 4.961069 4.703914 14.153525 3.846275 20 C 6.768040 4.570377 4.956953 13.451822 3.829383 21 C 6.077087 2.197287 1.320604 12.465368 3.520355 22 C 2.309027 6.450720 7.899291 7.753629 4.738975 23 C 7.344327 5.143729 5.022611 14.391885 4.310510 24 C 2.447714 6.828967 8.740609 5.378871 5.501704 25 C 6.504347 1.320374 1.351967 12.056197 4.057659 26 C 3.733666 7.964343 9.783088 4.820105 6.772577 27 C 2.818810 6.726056 8.820902 4.821162 5.583822 28 C 4.864074 8.859515 10.766899 3.501709 7.874921 29 C 4.200172 7.760630 9.897489 3.502326 6.874980 30 C 5.054678 8.771983 10.823366 2.586346 7.923600 31 C 6.447315 9.923505 12.000301 1.159432 9.242804 32 H 3.318514 4.918137 5.905810 10.903841 2.133095 33 H 3.009272 2.714333 4.196647 9.447851 2.149971 34 H 3.970108 3.295145 3.911263 11.019814 2.194021 35 H 2.724927 5.315169 7.083207 9.201418 2.808495 36 H 4.012181 5.451108 6.766316 10.954648 2.749904 37 H 3.220531 6.383693 7.831301 10.052205 3.485320 38 H 3.785391 2.023710 4.124756 9.701109 1.926958 39 H 5.190208 3.553066 4.895186 11.388028 2.706831 40 H 7.567106 5.763454 5.184502 15.004687 4.704684 41 H 7.498280 5.178859 5.597477 13.841087 4.699171 42 H 6.380123 3.221573 2.148081 13.023935 3.914670 43 H 3.348277 7.279880 8.623245 7.724595 5.746878 44 H 7.235143 2.096529 2.143890 12.302826 4.891476 45 H 4.094126 8.310552 9.964000 5.620195 7.047812 46 H 2.436318 6.033255 8.186648 5.638310 4.822893 47 H 5.827643 9.779015 11.618102 3.482617 8.843539 48 H 4.826863 7.952474 10.154470 3.483841 7.215644 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870410 18 C 3.659601 4.394543 5.859302 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124947 21 C 4.792898 2.523498 3.431470 5.994566 5.374466 22 C 3.902166 4.470808 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159034 6.496033 24 C 4.918520 5.535110 6.990650 5.288245 3.573482 25 C 5.581917 3.463482 3.999219 6.491248 6.155765 26 C 6.147302 6.638949 8.275041 6.577946 4.716044 27 C 5.190247 5.836553 7.009392 5.292781 4.106864 28 C 7.333149 7.781371 9.375354 7.636062 5.959615 29 C 6.548326 7.106719 8.274705 6.556254 5.488580 30 C 7.509682 7.990256 9.379753 7.630769 6.286759 31 C 8.881302 9.318969 10.677023 8.928596 7.695299 32 H 1.090549 2.804207 2.630063 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166255 2.623093 34 H 2.715432 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714895 3.897704 2.124624 3.555820 4.884033 40 H 5.154904 5.039776 3.415740 5.647358 6.464767 41 H 5.585544 5.718328 3.413964 5.322379 6.973639 42 H 4.943569 2.859407 3.756034 6.230382 5.513557 43 H 4.933837 5.327194 7.129319 5.814303 3.485492 44 H 6.436401 4.443111 4.781300 7.211874 7.010412 45 H 6.334658 6.777507 8.535797 6.905183 4.843901 46 H 4.534673 5.273696 6.173917 4.508245 3.698185 47 H 8.271241 8.664149 10.352616 8.618344 6.853759 48 H 7.007783 7.566696 8.529091 6.864931 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408044 4.183936 6.830061 4.136327 4.805886 22 C 6.629361 7.218010 1.368512 7.983012 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884226 7.712983 1.466531 9.227949 9.081437 25 C 4.524545 4.140081 7.341897 5.119413 4.771200 26 C 9.088658 9.062319 2.503127 10.449568 10.429621 27 C 8.083591 7.493217 2.473752 9.371930 8.858367 28 C 10.279476 10.050053 3.768673 11.630494 11.427487 29 C 9.398907 8.655087 3.749946 10.668656 10.007267 30 C 10.423442 9.872584 4.258851 11.734925 11.240853 31 C 11.765849 11.086571 5.685745 13.061305 12.442730 32 H 2.761964 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623414 5.440114 5.704458 34 H 2.948088 4.201562 4.643217 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389063 2.933426 5.317398 4.164090 3.785491 37 H 4.564715 4.566465 4.301988 5.517954 5.515591 38 H 3.951067 2.847705 4.891039 4.997438 4.156179 39 H 3.342783 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348689 4.695146 7.058882 4.013357 5.210057 43 H 7.541535 8.249668 2.209993 8.886761 9.511148 44 H 5.392501 4.653836 8.080500 5.858783 5.166833 45 H 9.207577 9.450943 2.733346 10.575042 10.795986 46 H 7.326644 6.542188 2.658613 8.566861 7.892340 47 H 11.205724 11.074152 4.641507 12.567285 12.451739 48 H 9.739363 8.740277 4.614599 10.950930 10.054590 21 22 23 24 25 21 C 0.000000 22 C 6.790643 0.000000 23 C 4.761886 8.799300 0.000000 24 C 7.886262 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205132 8.112654 0.000000 26 C 8.909310 3.020020 11.032711 1.398886 9.209018 27 C 8.119591 3.764359 9.686108 1.398585 8.008270 28 C 9.988969 4.399601 12.127848 2.417355 10.085513 29 C 9.289067 4.943648 10.911615 2.417915 8.997890 30 C 10.165433 5.203435 12.077597 2.792526 9.993139 31 C 11.419103 6.606939 13.342015 4.219440 11.104181 32 H 4.767976 4.222394 4.826354 5.677431 5.908834 33 H 3.239565 3.778679 6.088963 4.650590 3.879577 34 H 2.642877 4.400808 5.188585 5.927320 4.126346 35 H 6.314423 4.843176 5.707566 4.821365 6.492529 36 H 5.973643 5.788562 4.300933 6.341784 6.424287 37 H 6.864326 4.693494 5.911397 5.330645 7.509962 38 H 3.744679 5.588623 5.044688 5.591313 3.222821 39 H 4.670509 7.182330 3.363508 7.316370 4.219316 40 H 4.586927 8.499824 2.156208 9.956155 5.816192 41 H 5.637994 9.353354 2.136689 9.739546 5.280773 42 H 1.077129 6.817872 4.894069 8.228477 3.142867 43 H 7.506552 1.076265 9.766452 2.938547 8.438341 44 H 3.127194 8.502545 5.730910 8.723082 1.077017 45 H 9.006386 2.722206 11.278185 2.156294 9.524936 46 H 7.535304 4.024986 8.783374 2.139035 7.321026 47 H 10.824909 5.058449 13.115068 3.397051 10.979422 48 H 9.656275 5.881783 11.060898 3.397835 9.150881 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699348 4.992713 6.805588 6.223958 7.036272 34 H 6.921593 6.437953 8.156846 7.749704 8.526896 35 H 6.170786 4.572761 7.095825 5.753433 6.921186 36 H 7.649779 6.266602 8.689790 7.495028 8.626089 37 H 6.513920 5.464364 7.587807 6.704136 7.674509 38 H 6.889920 5.285912 7.752684 6.363110 7.526825 39 H 8.694264 6.918757 9.574092 7.988485 9.264270 40 H 11.120964 10.205852 12.350388 11.529918 12.542393 41 H 11.113011 9.383739 12.036150 10.452867 11.739899 42 H 9.186294 8.616913 10.345263 9.841786 10.648081 43 H 2.911305 4.307342 4.244289 5.305648 5.283324 44 H 9.822310 8.478634 10.597176 9.359938 10.388445 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353780 3.321062 0.000000 34 H 9.896288 2.563568 1.772995 0.000000 35 H 8.156651 3.051466 4.239085 4.683859 0.000000 36 H 9.894950 2.504063 4.717408 4.515153 1.770931 37 H 8.972065 2.479232 4.892861 4.822442 1.768374 38 H 8.698478 4.021748 2.540862 3.480894 3.450641 39 H 10.410059 4.273447 4.487586 4.651952 3.447231 40 H 13.895257 4.515572 6.118432 4.701897 6.463242 41 H 12.877268 5.761168 6.552453 6.205404 5.490121 42 H 11.947986 4.685825 3.632259 2.541239 6.706203 43 H 6.616600 5.156179 4.594620 5.161004 5.901273 44 H 11.411785 6.843177 4.766499 5.174297 7.101727 45 H 4.570690 6.835719 5.863958 6.895724 6.655756 46 H 4.585742 5.542424 4.546429 5.975040 3.686269 47 H 2.666960 8.938336 7.671311 8.973352 8.122366 48 H 2.667270 8.012598 6.738355 8.308555 5.951012 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790585 0.000000 39 H 3.052689 4.603197 2.386700 0.000000 40 H 4.987677 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208417 6.989264 4.556680 5.338021 4.228545 43 H 6.830613 5.666808 6.563649 8.233913 9.337642 44 H 7.101286 8.264537 3.740179 4.576376 6.584165 45 H 7.984602 6.762860 7.384495 9.194503 11.159279 46 H 5.409913 4.812811 4.422498 5.913449 9.450802 47 H 9.684510 8.516936 8.763535 10.624104 13.250555 48 H 7.715696 7.083208 6.482921 7.969854 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392204 7.464408 0.000000 44 H 5.476652 4.155445 9.289780 0.000000 45 H 11.552518 9.163679 2.249091 10.215585 0.000000 46 H 8.370959 8.092454 4.774349 7.763946 4.281442 47 H 13.082161 11.136273 4.693240 11.498793 2.449257 48 H 10.394253 10.294742 6.323541 9.403972 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257372777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859163858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2690 1507. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000670 -0.000003305 -0.000002013 2 9 0.000000344 -0.000003520 -0.000000965 3 9 0.000000209 -0.000000199 -0.000000673 4 8 -0.000000285 0.000001484 0.000000652 5 7 -0.000000831 -0.000001683 0.000003064 6 7 0.000000284 0.000000214 -0.000001445 7 7 -0.000000772 -0.000000328 0.000003788 8 7 -0.000001175 -0.000002639 0.000005398 9 7 -0.000000424 0.000005177 0.000000590 10 6 0.000000055 -0.000000320 -0.000000058 11 6 0.000000466 -0.000000649 -0.000001893 12 6 -0.000000229 -0.000001911 0.000001341 13 6 0.000000017 -0.000000292 -0.000000111 14 6 0.000000721 0.000001014 -0.000003244 15 6 0.000000589 -0.000001110 -0.000001772 16 6 0.000000179 -0.000001919 -0.000000592 17 6 -0.000000083 0.000001350 0.000000063 18 6 0.000000243 -0.000000643 -0.000001349 19 6 0.000000423 -0.000001896 -0.000000759 20 6 -0.000000073 0.000001414 -0.000000102 21 6 -0.000000787 -0.000002999 0.000003796 22 6 0.000000495 -0.000002524 -0.000001577 23 6 0.000000067 -0.000000219 -0.000000547 24 6 0.000000259 0.000000641 -0.000000895 25 6 -0.000001074 -0.000000597 0.000005260 26 6 0.000000243 -0.000000051 -0.000000906 27 6 0.000000031 0.000002526 -0.000000615 28 6 0.000000064 0.000001131 -0.000000569 29 6 -0.000000117 0.000003670 -0.000000077 30 6 -0.000000135 0.000003016 -0.000000254 31 6 -0.000000328 0.000004240 0.000000309 32 1 0.000000710 -0.000001924 -0.000002481 33 1 -0.000000325 -0.000001639 0.000001689 34 1 0.000000012 -0.000003318 0.000000731 35 1 0.000000510 0.000002249 -0.000002649 36 1 0.000000723 0.000001335 -0.000003301 37 1 0.000001041 0.000000744 -0.000004551 38 1 -0.000000506 0.000001444 0.000001931 39 1 -0.000000211 0.000002612 0.000000394 40 1 0.000000436 -0.000003181 -0.000001166 41 1 -0.000000170 0.000002699 0.000000113 42 1 -0.000000452 -0.000004354 0.000002966 43 1 0.000000567 -0.000003416 -0.000001673 44 1 -0.000001523 0.000000422 0.000006258 45 1 0.000000388 -0.000001478 -0.000001324 46 1 -0.000000050 0.000003008 -0.000000454 47 1 0.000000130 0.000000601 -0.000000589 48 1 -0.000000324 0.000005124 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000046 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.50D-11 DEPred=-1.28D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.71564823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-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 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 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D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000039 0.000004 NO Predicted change in Energy=-1.433125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570502 2.601821 2 9 0 -3.556456 -0.945760 1.733657 3 9 0 -6.924675 -0.955656 -1.506389 4 8 0 -0.782368 0.315552 -1.214382 5 7 0 -2.183193 1.986168 0.810103 6 7 0 1.563178 -1.044156 0.236812 7 7 0 -1.974628 2.727570 -0.298780 8 7 0 -3.796982 3.457331 0.804349 9 7 0 8.658709 0.774861 -1.744830 10 6 0 -1.502786 -0.184660 -0.115629 11 6 0 -0.864155 -1.546699 0.272597 12 6 0 -1.375820 0.813211 1.054995 13 6 0 -2.968341 -0.395537 -0.486549 14 6 0 -0.773670 -2.474244 -0.935801 15 6 0 0.491474 -1.365342 0.888589 16 6 0 -3.929330 -0.768457 0.445786 17 6 0 -3.407585 -0.220033 -1.795905 18 6 0 2.655856 -0.935371 1.065364 19 6 0 -5.260857 -0.963156 0.138691 20 6 0 -4.734911 -0.405256 -2.157412 21 6 0 -3.278569 2.424590 1.443636 22 6 0 2.396177 -1.184057 2.385799 23 6 0 -5.638403 -0.773934 -1.178607 24 6 0 3.952387 -0.572936 0.483675 25 6 0 -2.967417 3.596911 -0.254025 26 6 0 5.120584 -0.540745 1.252546 27 6 0 4.028794 -0.250298 -0.875040 28 6 0 6.331269 -0.193759 0.685553 29 6 0 5.234919 0.097365 -1.453364 30 6 0 6.394923 0.127957 -0.674330 31 6 0 7.643813 0.485034 -1.264967 32 1 0 -1.519383 -1.987158 1.024907 33 1 0 -0.332472 1.112529 1.137385 34 1 0 -1.699289 0.378648 1.995721 35 1 0 -0.097708 -2.051121 -1.674388 36 1 0 -1.754209 -2.608771 -1.389380 37 1 0 -0.395088 -3.448615 -0.632407 38 1 0 -1.020622 1.253168 -1.304467 39 1 0 -2.679144 0.062828 -2.540885 40 1 0 -5.972219 -1.247827 0.898224 41 1 0 -5.068745 -0.268235 -3.174903 42 1 0 -3.646979 1.972237 2.349096 43 1 0 3.070681 -1.162167 3.224197 44 1 0 -3.088521 4.355634 -1.008770 45 1 0 5.089013 -0.794051 2.302684 46 1 0 3.126118 -0.275704 -1.466814 47 1 0 7.228939 -0.172630 1.286117 48 1 0 5.285624 0.346060 -2.503499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522100 4.239977 6.279265 0.000000 5 N 4.942334 3.366749 6.041697 2.975198 0.000000 6 N 2.557715 5.334874 8.665461 3.075118 4.852506 7 N 5.854574 4.486238 6.287085 2.842119 1.350110 8 N 7.009101 4.506514 5.881872 4.799370 2.183728 9 N 9.329629 12.816812 15.680988 9.467116 11.204543 10 C 3.788356 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809189 12 C 3.544994 2.882661 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953964 4.148031 6.361331 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978350 4.288663 16 C 5.208518 1.352435 3.580241 3.719489 3.281718 17 C 6.196503 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248164 9.919723 4.310852 5.658352 19 C 6.518450 2.334352 2.339793 4.850027 4.315243 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786236 3.394199 5.781245 4.212377 1.339189 22 C 1.710787 5.992989 10.103443 5.031230 5.788245 23 C 7.460360 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621298 11.064235 5.107907 6.655893 25 C 6.973533 4.993366 6.160696 4.057591 2.083715 26 C 4.694501 8.699800 12.364147 6.454752 7.741202 27 C 4.962213 8.051397 10.994299 4.856194 6.813976 28 C 6.065377 9.971516 13.457531 7.380581 8.789975 29 C 6.276755 9.409224 12.205220 6.025982 7.982434 30 C 6.749416 10.294718 13.389482 7.200025 8.901717 31 C 8.172471 11.682677 14.641541 8.428037 10.155263 32 H 2.789562 2.395099 6.057114 3.295463 4.034117 33 H 3.240571 3.871197 7.397571 2.523566 2.072565 34 H 3.183485 2.296040 6.430381 3.339084 2.055231 35 H 4.384617 4.979913 6.916339 2.506294 5.178962 36 H 4.821521 3.970776 5.429567 3.086545 5.112261 37 H 3.909514 4.675124 7.043734 3.828529 5.900425 38 H 5.132729 4.527243 6.306942 0.971598 2.521957 39 H 6.389900 4.478686 4.486872 2.328355 3.895423 40 H 6.936100 2.573928 2.602825 5.817371 4.982289 41 H 8.297624 5.180735 2.588621 4.749471 5.411932 42 H 5.647357 2.983565 5.846418 4.863021 2.123997 43 H 2.443170 6.796138 11.060209 6.060579 6.583544 44 H 7.927238 5.987039 6.570654 4.656488 3.121263 45 H 4.424295 8.665503 12.604120 6.933548 7.927320 46 H 4.889413 7.439677 10.073845 3.961007 6.203966 47 H 6.763422 10.822328 14.447699 8.406656 9.668259 48 H 7.096962 9.889624 12.319906 6.203490 8.333855 6 7 8 9 10 6 N 0.000000 7 N 5.198927 0.000000 8 N 7.022592 2.251759 0.000000 9 N 7.588299 10.907428 12.993776 0.000000 10 C 3.203604 2.955886 4.401567 10.335906 0.000000 11 C 2.479067 4.452977 5.824479 10.007227 1.553616 12 C 3.571686 2.419927 3.593915 10.417882 1.543447 13 C 4.634503 3.282761 4.147005 11.753356 1.526402 14 C 2.980106 5.376520 6.881287 10.009045 2.538993 15 C 1.294806 4.923763 6.454156 8.844155 2.525775 16 C 5.503391 4.073996 4.243037 12.870095 2.558148 17 C 5.433194 3.603209 4.520615 12.107348 2.540244 18 C 1.375602 6.059654 7.810447 6.845168 4.387781 19 C 6.825221 4.961063 4.703907 14.153539 3.846276 20 C 6.768044 4.570370 4.956946 13.451838 3.829383 21 C 6.077099 2.197288 1.320604 12.465413 3.520355 22 C 2.309027 6.450715 7.899284 7.753629 4.738971 23 C 7.344331 5.143722 5.022603 14.391900 4.310510 24 C 2.447715 6.828988 8.740630 5.378871 5.501712 25 C 6.504361 1.320374 1.351967 12.056255 4.057657 26 C 3.733668 7.964328 9.783071 4.820105 6.772572 27 C 2.818810 6.726132 8.820977 4.821161 5.583851 28 C 4.864076 8.859514 10.766895 3.501709 7.874921 29 C 4.200173 7.760709 9.897570 3.502326 6.875009 30 C 5.054680 8.772024 10.823408 2.586346 7.923615 31 C 6.447316 9.923552 12.000351 1.159432 9.242821 32 H 3.318513 4.918135 5.905807 10.903841 2.133096 33 H 3.009287 2.714333 4.196646 9.447885 2.149971 34 H 3.970116 3.295145 3.911263 11.019838 2.194021 35 H 2.724922 5.315169 7.083206 9.201411 2.808496 36 H 4.012178 5.451104 6.766311 10.954641 2.749903 37 H 3.220523 6.383691 7.831299 10.052187 3.485320 38 H 3.785401 2.023709 4.124757 9.701141 1.926958 39 H 5.190212 3.553059 4.895182 11.388047 2.706831 40 H 7.567110 5.763449 5.184494 15.004701 4.704684 41 H 7.498283 5.178851 5.597470 13.841103 4.699171 42 H 6.380133 3.221573 2.148080 13.023974 3.914669 43 H 3.348277 7.279873 8.623237 7.724594 5.746873 44 H 7.235157 2.096529 2.143890 12.302891 4.891474 45 H 4.094129 8.310503 9.963944 5.620194 7.047795 46 H 2.436317 6.033371 8.186761 5.638310 4.822939 47 H 5.827646 9.778993 11.618075 3.482617 8.843532 48 H 4.826863 7.952587 10.154586 3.483841 7.215684 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482840 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394549 5.859305 4.258456 2.213747 19 C 4.437279 4.369051 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431468 5.994565 5.374466 22 C 3.902165 4.470803 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496034 24 C 4.918521 5.535124 6.990656 5.288242 3.573483 25 C 5.581915 3.463481 3.999214 6.491246 6.155766 26 C 6.147304 6.638937 8.275037 6.577957 4.716045 27 C 5.190249 5.836603 7.009416 5.292759 4.106865 28 C 7.333151 7.781368 9.375354 7.636070 5.959616 29 C 6.548328 7.106769 8.274730 6.556233 5.488581 30 C 7.509684 7.990280 9.379766 7.630763 6.286761 31 C 8.881304 9.318997 10.677038 8.928589 7.695300 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715431 1.085561 2.893357 4.193993 3.011094 35 H 2.152355 4.157824 3.520292 1.086954 2.717770 36 H 2.163876 4.222334 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897702 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756033 6.230380 5.513557 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010414 45 H 6.334662 6.777469 8.535783 6.905207 4.843904 46 H 4.534674 5.273775 6.173954 4.508204 3.698186 47 H 8.271243 8.664132 10.352611 8.618359 6.853760 48 H 7.007784 7.566766 8.529126 6.864899 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742692 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408041 4.183934 6.830068 4.136323 4.805883 22 C 6.629359 7.218008 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884232 7.712990 1.466531 9.227955 9.081443 25 C 4.524539 4.140074 7.341906 5.119405 4.771191 26 C 9.088655 9.062316 2.503127 10.449566 10.429619 27 C 8.083613 7.493239 2.473753 9.371949 8.858387 28 C 10.279477 10.050054 3.768673 11.630495 11.427489 29 C 9.398929 8.655111 3.749947 10.668677 10.007289 30 C 10.423455 9.872598 4.258852 11.734937 11.240865 31 C 11.765864 11.086587 5.685746 13.061318 12.442744 32 H 2.761966 3.826881 4.305870 3.979018 4.792618 33 H 4.117499 4.453788 3.623422 5.440114 5.704457 34 H 2.948089 4.201562 4.643221 4.234828 5.203654 35 H 4.563079 3.784566 4.041442 5.579340 4.944274 36 H 3.389062 2.933425 5.317397 4.164088 3.785490 37 H 4.564713 4.566465 4.301986 5.517953 5.515590 38 H 3.951067 2.847705 4.891043 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348688 4.695145 7.058887 4.013356 5.210056 43 H 7.541533 8.249664 2.209994 8.886758 9.511146 44 H 5.392495 4.653827 8.080509 5.858774 5.166822 45 H 9.207564 9.450931 2.733346 10.575031 10.795976 46 H 7.326677 6.542223 2.658615 8.566889 7.892370 47 H 11.205719 11.074148 4.641507 12.567280 12.451736 48 H 9.739394 8.740311 4.614599 10.950958 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761883 8.799299 0.000000 24 C 7.886280 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205123 8.112677 0.000000 26 C 8.909293 3.020018 11.032710 1.398887 9.209002 27 C 8.119657 3.764361 9.686126 1.398585 8.008349 28 C 9.988965 4.399599 12.127849 2.417356 10.085512 29 C 9.289137 4.943650 10.911636 2.417915 8.997976 30 C 10.165468 5.203435 12.077609 2.792527 9.993183 31 C 11.419144 6.606939 13.342028 4.219440 11.104233 32 H 4.767975 4.222393 4.826356 5.677431 5.908832 33 H 3.239565 3.778673 6.088962 4.650608 3.879576 34 H 2.642878 4.400801 5.188585 5.927330 4.126345 35 H 6.314423 4.843178 5.707566 4.821362 6.492529 36 H 5.973640 5.788565 4.300932 6.341781 6.424282 37 H 6.864324 4.693500 5.911396 5.330638 7.509959 38 H 3.744680 5.588617 5.044689 5.591326 3.222821 39 H 4.670507 7.182327 3.363508 7.316376 4.219310 40 H 4.586924 8.499823 2.156208 9.956160 5.816185 41 H 5.637991 9.353352 2.136689 9.739551 5.280764 42 H 1.077129 6.817864 4.894069 8.228491 3.142867 43 H 7.506543 1.076265 9.766450 2.938547 8.438334 44 H 3.127194 8.502540 5.730899 8.723106 1.077017 45 H 9.006334 2.722201 11.278176 2.156294 9.524882 46 H 7.535405 4.024990 8.783401 2.139035 7.321146 47 H 10.824883 5.058446 13.115065 3.397051 10.979397 48 H 9.656374 5.881785 11.060926 3.397835 9.151003 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699333 4.992774 6.805585 6.224017 7.036301 34 H 6.921579 6.437995 8.156840 7.749745 8.526915 35 H 6.170798 4.572738 7.095833 5.753412 6.921181 36 H 7.649789 6.266583 8.689797 7.495010 8.626084 37 H 6.513938 5.464324 7.587818 6.704098 7.674495 38 H 6.889909 5.285964 7.752682 6.363163 7.526851 39 H 8.694261 6.918780 9.574094 7.988510 9.264284 40 H 11.120961 10.205870 12.350388 11.529937 12.542404 41 H 11.113010 9.383758 12.036153 10.452887 11.739911 42 H 9.186276 8.616972 10.345257 9.841848 10.648111 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822295 8.478718 10.597176 9.360031 10.388494 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353812 3.321064 0.000000 34 H 9.896311 2.563568 1.772995 0.000000 35 H 8.156645 3.051466 4.239087 4.683859 0.000000 36 H 9.894944 2.504063 4.717409 4.515151 1.770931 37 H 8.972049 2.479231 4.892864 4.822440 1.768374 38 H 8.698507 4.021748 2.540860 3.480893 3.450643 39 H 10.410075 4.273448 4.487584 4.651951 3.447233 40 H 13.895270 4.515573 6.118433 4.701899 6.463241 41 H 12.877282 5.761169 6.552451 6.205404 5.490122 42 H 11.948022 4.685824 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594614 5.160995 5.901275 44 H 11.411844 6.843174 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863913 6.895687 6.655779 46 H 4.585742 5.542421 4.546525 5.975105 3.686224 47 H 2.666959 8.938338 7.671291 8.973333 8.122381 48 H 2.667270 8.012595 6.738436 8.308613 5.950980 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987675 6.187946 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208415 6.989262 4.556680 5.338020 4.228544 43 H 6.830616 5.666815 6.563642 8.233909 9.337640 44 H 7.101280 8.264534 3.740179 4.576368 6.584156 45 H 7.984624 6.762901 7.384463 9.194491 11.159268 46 H 5.409879 4.812743 4.422585 5.913485 9.450829 47 H 9.684524 8.516960 8.763520 10.624100 13.250550 48 H 7.715668 7.083151 6.482998 7.969890 11.868076 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392201 7.464398 0.000000 44 H 5.476640 4.155445 9.289774 0.000000 45 H 11.552510 9.163627 2.249080 10.215530 0.000000 46 H 8.370986 8.092543 4.774355 7.764073 4.281443 47 H 13.082159 11.136246 4.693234 11.498768 2.449256 48 H 10.394282 10.294830 6.323545 9.404106 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252427924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854218961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1343 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2424 928. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000003343 -0.000002133 2 9 0.000000450 -0.000003555 -0.000000851 3 9 0.000000131 -0.000000193 -0.000000698 4 8 -0.000000140 0.000001330 0.000000604 5 7 -0.000000404 -0.000001957 0.000002956 6 7 0.000000368 0.000000150 -0.000001357 7 7 -0.000001135 -0.000000149 0.000004230 8 7 -0.000001021 -0.000002042 0.000004868 9 7 -0.000000395 0.000005237 0.000000591 10 6 -0.000000022 -0.000000358 0.000000028 11 6 0.000000518 -0.000000658 -0.000001954 12 6 -0.000000211 -0.000001884 0.000001357 13 6 0.000000101 -0.000000316 -0.000000288 14 6 0.000000694 0.000001034 -0.000003151 15 6 0.000000360 -0.000001022 -0.000001756 16 6 0.000000324 -0.000001872 -0.000000682 17 6 -0.000000092 0.000001342 0.000000089 18 6 0.000000452 -0.000000549 -0.000001315 19 6 0.000000151 -0.000001919 -0.000000867 20 6 -0.000000033 0.000001404 -0.000000065 21 6 -0.000000651 -0.000003103 0.000003593 22 6 0.000000554 -0.000002467 -0.000001734 23 6 0.000000215 -0.000000226 -0.000000510 24 6 0.000000115 0.000000601 -0.000000956 25 6 -0.000001362 -0.000000639 0.000005294 26 6 0.000000220 -0.000000055 -0.000001026 27 6 -0.000000057 0.000002487 -0.000000358 28 6 0.000000090 0.000001107 -0.000000584 29 6 -0.000000212 0.000003713 -0.000000115 30 6 -0.000000109 0.000002989 -0.000000018 31 6 -0.000000226 0.000004195 0.000000216 32 1 0.000000660 -0.000001880 -0.000002473 33 1 -0.000000303 -0.000001700 0.000001680 34 1 -0.000000042 -0.000003270 0.000000825 35 1 0.000000526 0.000002270 -0.000002684 36 1 0.000000715 0.000001322 -0.000003326 37 1 0.000001052 0.000000724 -0.000004569 38 1 -0.000000559 0.000001456 0.000001923 39 1 -0.000000256 0.000002594 0.000000431 40 1 0.000000438 -0.000003178 -0.000001138 41 1 -0.000000167 0.000002691 0.000000142 42 1 -0.000000570 -0.000004469 0.000003231 43 1 0.000000581 -0.000003425 -0.000001670 44 1 -0.000001521 0.000000322 0.000006388 45 1 0.000000388 -0.000001525 -0.000001293 46 1 -0.000000043 0.000003040 -0.000000468 47 1 0.000000099 0.000000576 -0.000000627 48 1 -0.000000319 0.000005171 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006388 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000048 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.05D-11 DEPred=-1.43D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.86064053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 -0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.502706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570521 2.601828 2 9 0 -3.556455 -0.945741 1.733664 3 9 0 -6.924677 -0.955654 -1.506378 4 8 0 -0.782364 0.315528 -1.214389 5 7 0 -2.183177 1.986171 0.810082 6 7 0 1.563172 -1.044160 0.236820 7 7 0 -1.974607 2.727564 -0.298807 8 7 0 -3.796954 3.457348 0.804318 9 7 0 8.658686 0.774911 -1.744827 10 6 0 -1.502784 -0.184670 -0.115631 11 6 0 -0.864159 -1.546708 0.272608 12 6 0 -1.375811 0.813211 1.054984 13 6 0 -2.968340 -0.395543 -0.486548 14 6 0 -0.773678 -2.474264 -0.935782 15 6 0 0.491471 -1.365351 0.888598 16 6 0 -3.929329 -0.768449 0.445792 17 6 0 -3.407584 -0.220051 -1.795905 18 6 0 2.655853 -0.935379 1.065371 19 6 0 -5.260858 -0.963146 0.138700 20 6 0 -4.734912 -0.405272 -2.157409 21 6 0 -3.278549 2.424607 1.443612 22 6 0 2.396177 -1.184074 2.385804 23 6 0 -5.638404 -0.773935 -1.178599 24 6 0 3.952380 -0.572936 0.483680 25 6 0 -2.967390 3.596913 -0.254058 26 6 0 5.120590 -0.540807 1.252534 27 6 0 4.028770 -0.250225 -0.875018 28 6 0 6.331271 -0.193808 0.685540 29 6 0 5.234891 0.097451 -1.453343 30 6 0 6.394908 0.127982 -0.674325 31 6 0 7.643794 0.485072 -1.264964 32 1 0 -1.519390 -1.987157 1.024921 33 1 0 -0.332461 1.112523 1.137371 34 1 0 -1.699283 0.378659 1.995714 35 1 0 -0.097713 -2.051150 -1.674373 36 1 0 -1.754216 -2.608792 -1.389361 37 1 0 -0.395099 -3.448633 -0.632380 38 1 0 -1.020615 1.253144 -1.304483 39 1 0 -2.679143 0.062799 -2.540889 40 1 0 -5.972220 -1.247806 0.898237 41 1 0 -5.068746 -0.268260 -3.174901 42 1 0 -3.646962 1.972264 2.349076 43 1 0 3.070682 -1.162183 3.224201 44 1 0 -3.088488 4.355630 -1.008809 45 1 0 5.089032 -0.794175 2.302658 46 1 0 3.126084 -0.275585 -1.466778 47 1 0 7.228952 -0.172729 1.286091 48 1 0 5.285583 0.346203 -2.503465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522108 4.239976 6.279265 0.000000 5 N 4.942350 3.366750 6.041701 2.975199 0.000000 6 N 2.557714 5.334867 8.665458 3.075110 4.852491 7 N 5.854590 4.486240 6.287092 2.842121 1.350110 8 N 7.009119 4.506519 5.881883 4.799371 2.183729 9 N 9.329629 12.816794 15.680974 9.467092 11.204495 10 C 3.788365 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545009 2.882660 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953957 4.148032 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978350 4.288660 16 C 5.208522 1.352435 3.580241 3.719489 3.281721 17 C 6.196508 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248159 9.919721 4.310848 5.658342 19 C 6.518453 2.334353 2.339794 4.850027 4.315246 20 C 7.350032 4.101380 2.349859 4.126920 4.586540 21 C 5.786254 3.394202 5.781251 4.212377 1.339189 22 C 1.710787 5.992988 10.103444 5.031235 5.788250 23 C 7.460363 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621289 11.064230 5.107897 6.655872 25 C 6.973550 4.993370 6.160706 4.057592 2.083716 26 C 4.694502 8.699802 12.364148 6.454757 7.741214 27 C 4.962210 8.051372 10.994283 4.856157 6.813906 28 C 6.065377 9.971513 13.457529 7.380580 8.789974 29 C 6.276753 9.409199 12.205201 6.025945 7.982361 30 C 6.749415 10.294703 13.389471 7.200005 8.901678 31 C 8.172471 11.682661 14.641528 8.428016 10.155219 32 H 2.789561 2.395098 6.057112 3.295463 4.034118 33 H 3.240588 3.871195 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430380 3.339085 2.055231 35 H 4.384611 4.979913 6.916341 2.506291 5.178961 36 H 4.821516 3.970778 5.429570 3.086545 5.112264 37 H 3.909501 4.675126 7.043736 3.828528 5.900426 38 H 5.132742 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895427 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297628 5.180735 2.588621 4.749472 5.411936 42 H 5.647374 2.983569 5.846422 4.863022 2.123997 43 H 2.443171 6.796138 11.060210 6.060585 6.583551 44 H 7.927255 5.987043 6.570666 4.656489 3.121264 45 H 4.424297 8.665516 12.604128 6.933567 7.927366 46 H 4.889409 7.439641 10.073821 3.960945 6.203860 47 H 6.763424 10.822332 14.447702 8.406663 9.668278 48 H 7.096959 9.889591 12.319881 6.203438 8.333754 6 7 8 9 10 6 N 0.000000 7 N 5.198911 0.000000 8 N 7.022577 2.251759 0.000000 9 N 7.588298 10.907371 12.993713 0.000000 10 C 3.203597 2.955888 4.401570 10.335886 0.000000 11 C 2.479067 4.452978 5.824481 10.007225 1.553615 12 C 3.571672 2.419928 3.593915 10.417847 1.543447 13 C 4.634497 3.282766 4.147012 11.753338 1.526402 14 C 2.980111 5.376521 6.881291 10.009055 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503386 4.074000 4.243044 12.870078 2.558147 17 C 5.433190 3.603216 4.520623 12.107330 2.540244 18 C 1.375602 6.059644 7.810437 6.845167 4.387777 19 C 6.825217 4.961068 4.703916 14.153524 3.846275 20 C 6.768041 4.570377 4.956956 13.451822 3.829383 21 C 6.077084 2.197287 1.320604 12.465361 3.520356 22 C 2.309027 6.450721 7.899289 7.753629 4.738975 23 C 7.344327 5.143728 5.022614 14.391885 4.310510 24 C 2.447714 6.828965 8.740605 5.378871 5.501703 25 C 6.504345 1.320374 1.351967 12.056190 4.057659 26 C 3.733666 7.964341 9.783084 4.820105 6.772576 27 C 2.818810 6.726052 8.820897 4.821162 5.583820 28 C 4.864074 8.859512 10.766894 3.501709 7.874920 29 C 4.200172 7.760625 9.897483 3.502326 6.874978 30 C 5.054678 8.771979 10.823360 2.586346 7.923599 31 C 6.447315 9.923500 12.000295 1.159432 9.242803 32 H 3.318514 4.918137 5.905810 10.903841 2.133095 33 H 3.009269 2.714333 4.196646 9.447845 2.149971 34 H 3.970105 3.295146 3.911263 11.019809 2.194021 35 H 2.724927 5.315168 7.083208 9.201420 2.808495 36 H 4.012182 5.451107 6.766317 10.954649 2.749904 37 H 3.220532 6.383693 7.831302 10.052208 3.485320 38 H 3.785390 2.023710 4.124757 9.701107 1.926958 39 H 5.190208 3.553066 4.895189 11.388028 2.706832 40 H 7.567105 5.763453 5.184503 15.004686 4.704684 41 H 7.498280 5.178859 5.597480 13.841088 4.699171 42 H 6.380121 3.221573 2.148081 13.023927 3.914671 43 H 3.348277 7.279880 8.623244 7.724595 5.746878 44 H 7.235141 2.096529 2.143890 12.302820 4.891477 45 H 4.094126 8.310551 9.963997 5.620195 7.047812 46 H 2.436318 6.033250 8.186643 5.638310 4.822891 47 H 5.827643 9.779013 11.618097 3.482617 8.843539 48 H 4.826863 7.952468 10.154463 3.483841 7.215642 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394541 5.859302 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124947 21 C 4.792899 2.523498 3.431472 5.994567 5.374465 22 C 3.902166 4.470808 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159035 6.496033 24 C 4.918520 5.535107 6.990649 5.288246 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638947 8.275040 6.577946 4.716044 27 C 5.190247 5.836548 7.009391 5.292782 4.106864 28 C 7.333149 7.781368 9.375353 7.636063 5.959615 29 C 6.548326 7.106715 8.274704 6.556255 5.488580 30 C 7.509682 7.990251 9.379752 7.630771 6.286759 31 C 8.881302 9.318965 10.677022 8.928598 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157822 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735308 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756036 6.230383 5.513556 43 H 4.933837 5.327193 7.129319 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211874 7.010412 45 H 6.334658 6.777505 8.535796 6.905183 4.843901 46 H 4.534673 5.273691 6.173916 4.508247 3.698185 47 H 8.271241 8.664146 10.352616 8.618345 6.853759 48 H 7.007783 7.566692 8.529090 6.864933 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408045 4.183939 6.830058 4.136329 4.805888 22 C 6.629360 7.218011 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712983 1.466531 9.227949 9.081437 25 C 4.524545 4.140082 7.341895 5.119413 4.771201 26 C 9.088657 9.062319 2.503127 10.449567 10.429621 27 C 8.083590 7.493217 2.473752 9.371930 8.858368 28 C 10.279475 10.050053 3.768673 11.630493 11.427488 29 C 9.398906 8.655087 3.749946 10.668656 10.007268 30 C 10.423441 9.872584 4.258851 11.734924 11.240853 31 C 11.765848 11.086571 5.685745 13.061304 12.442730 32 H 2.761964 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453790 3.623411 5.440114 5.704458 34 H 2.948088 4.201562 4.643215 4.234827 5.203655 35 H 4.563080 3.784565 4.041444 5.579341 4.944274 36 H 3.389065 2.933425 5.317399 4.164092 3.785491 37 H 4.564715 4.566465 4.301989 5.517955 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156179 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348691 4.695149 7.058879 4.013360 5.210060 43 H 7.541535 8.249668 2.209993 8.886760 9.511148 44 H 5.392501 4.653837 8.080498 5.858783 5.166834 45 H 9.207576 9.450943 2.733346 10.575041 10.795986 46 H 7.326643 6.542188 2.658613 8.566860 7.892341 47 H 11.205723 11.074152 4.641507 12.567284 12.451739 48 H 9.739362 8.740277 4.614599 10.950929 10.054590 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761888 8.799300 0.000000 24 C 7.886258 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112651 0.000000 26 C 8.909305 3.020020 11.032711 1.398886 9.209015 27 C 8.119586 3.764359 9.686108 1.398585 8.008265 28 C 9.988964 4.399601 12.127848 2.417355 10.085509 29 C 9.289061 4.943648 10.911615 2.417915 8.997884 30 C 10.165427 5.203435 12.077597 2.792526 9.993134 31 C 11.419096 6.606939 13.342015 4.219440 11.104175 32 H 4.767977 4.222393 4.826354 5.677431 5.908835 33 H 3.239565 3.778678 6.088963 4.650586 3.879577 34 H 2.642877 4.400806 5.188585 5.927316 4.126346 35 H 6.314424 4.843175 5.707567 4.821366 6.492530 36 H 5.973645 5.788562 4.300934 6.341785 6.424287 37 H 6.864327 4.693494 5.911398 5.330647 7.509962 38 H 3.744679 5.588624 5.044688 5.591313 3.222821 39 H 4.670511 7.182330 3.363508 7.316370 4.219318 40 H 4.586929 8.499823 2.156208 9.956154 5.816192 41 H 5.637996 9.353354 2.136689 9.739546 5.280775 42 H 1.077129 6.817870 4.894073 8.228472 3.142867 43 H 7.506550 1.076265 9.766452 2.938547 8.438341 44 H 3.127194 8.502545 5.730911 8.723079 1.077017 45 H 9.006383 2.722206 11.278185 2.156294 9.524935 46 H 7.535299 4.024986 8.783374 2.139035 7.321021 47 H 10.824904 5.058449 13.115068 3.397051 10.979419 48 H 9.656269 5.881783 11.060898 3.397835 9.150874 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366442 33 H 5.699345 4.992707 6.805584 6.223952 7.036267 34 H 6.921589 6.437949 8.156842 7.749699 8.526891 35 H 6.170787 4.572763 7.095826 5.753435 6.921188 36 H 7.649780 6.266603 8.689791 7.495029 8.626090 37 H 6.513922 5.464366 7.587809 6.704139 7.674511 38 H 6.889920 5.285910 7.752683 6.363107 7.526823 39 H 8.694264 6.918757 9.574093 7.988485 9.264270 40 H 11.120963 10.205851 12.350386 11.529917 12.542392 41 H 11.113012 9.383740 12.036151 10.452868 11.739900 42 H 9.186289 8.616908 10.345258 9.841780 10.648074 43 H 2.911305 4.307342 4.244289 5.305648 5.283324 44 H 9.822308 8.478630 10.597173 9.359933 10.388440 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353775 3.321063 0.000000 34 H 9.896284 2.563569 1.772995 0.000000 35 H 8.156652 3.051466 4.239084 4.683859 0.000000 36 H 9.894952 2.504063 4.717408 4.515153 1.770931 37 H 8.972068 2.479232 4.892861 4.822442 1.768374 38 H 8.698475 4.021748 2.540862 3.480894 3.450641 39 H 10.410059 4.273447 4.487586 4.651952 3.447232 40 H 13.895256 4.515572 6.118432 4.701897 6.463243 41 H 12.877268 5.761167 6.552453 6.205404 5.490122 42 H 11.947979 4.685826 3.632258 2.541239 6.706204 43 H 6.616600 5.156178 4.594620 5.161002 5.901273 44 H 11.411780 6.843177 4.766499 5.174297 7.101727 45 H 4.570690 6.835719 5.863956 6.895722 6.655756 46 H 4.585742 5.542424 4.546424 5.975036 3.686271 47 H 2.666960 8.938336 7.671308 8.973348 8.122367 48 H 2.667270 8.012598 6.738349 8.308551 5.951014 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052687 4.603197 2.386700 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208419 6.989265 4.556680 5.338023 4.228547 43 H 6.830613 5.666808 6.563650 8.233914 9.337641 44 H 7.101286 8.264537 3.740179 4.576377 6.584165 45 H 7.984603 6.762861 7.384495 9.194503 11.159278 46 H 5.409915 4.812815 4.422495 5.913449 9.450801 47 H 9.684511 8.516938 8.763535 10.624104 13.250554 48 H 7.715698 7.083211 6.482918 7.969854 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128274 0.000000 43 H 10.392204 7.464406 0.000000 44 H 5.476653 4.155445 9.289780 0.000000 45 H 11.552519 9.163675 2.249091 10.215583 0.000000 46 H 8.370960 8.092448 4.774349 7.763942 4.281442 47 H 13.082161 11.136267 4.693240 11.498790 2.449257 48 H 10.394254 10.294736 6.323541 9.403965 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257855592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859646688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3043 1955. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3332 2925. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000682 -0.000003313 -0.000001997 2 9 0.000000348 -0.000003519 -0.000000965 3 9 0.000000216 -0.000000196 -0.000000672 4 8 -0.000000310 0.000001479 0.000000636 5 7 -0.000000848 -0.000001699 0.000003071 6 7 0.000000279 0.000000208 -0.000001458 7 7 -0.000000731 -0.000000320 0.000003807 8 7 -0.000001187 -0.000002642 0.000005427 9 7 -0.000000416 0.000005175 0.000000586 10 6 0.000000060 -0.000000306 -0.000000035 11 6 0.000000463 -0.000000671 -0.000001890 12 6 -0.000000239 -0.000001912 0.000001339 13 6 0.000000032 -0.000000291 -0.000000103 14 6 0.000000721 0.000001024 -0.000003245 15 6 0.000000586 -0.000001092 -0.000001778 16 6 0.000000172 -0.000001913 -0.000000601 17 6 -0.000000079 0.000001353 0.000000063 18 6 0.000000242 -0.000000653 -0.000001348 19 6 0.000000432 -0.000001896 -0.000000757 20 6 -0.000000071 0.000001416 -0.000000106 21 6 -0.000000793 -0.000002996 0.000003776 22 6 0.000000483 -0.000002513 -0.000001566 23 6 0.000000057 -0.000000228 -0.000000538 24 6 0.000000262 0.000000640 -0.000000899 25 6 -0.000001087 -0.000000617 0.000005247 26 6 0.000000249 -0.000000048 -0.000000900 27 6 0.000000032 0.000002526 -0.000000624 28 6 0.000000071 0.000001132 -0.000000569 29 6 -0.000000116 0.000003672 -0.000000079 30 6 -0.000000128 0.000003017 -0.000000260 31 6 -0.000000350 0.000004240 0.000000319 32 1 0.000000716 -0.000001928 -0.000002485 33 1 -0.000000327 -0.000001643 0.000001689 34 1 0.000000011 -0.000003307 0.000000722 35 1 0.000000509 0.000002246 -0.000002648 36 1 0.000000725 0.000001335 -0.000003301 37 1 0.000001040 0.000000744 -0.000004551 38 1 -0.000000506 0.000001449 0.000001925 39 1 -0.000000205 0.000002618 0.000000390 40 1 0.000000438 -0.000003181 -0.000001168 41 1 -0.000000171 0.000002700 0.000000109 42 1 -0.000000446 -0.000004349 0.000002957 43 1 0.000000564 -0.000003419 -0.000001673 44 1 -0.000001523 0.000000425 0.000006254 45 1 0.000000389 -0.000001477 -0.000001325 46 1 -0.000000049 0.000003008 -0.000000453 47 1 0.000000127 0.000000600 -0.000000589 48 1 -0.000000325 0.000005122 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000049 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= 4.09D-11 DEPred=-1.50D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.09414765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 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 0.000043 0.000004 NO Predicted change in Energy=-1.659540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570498 2.601821 2 9 0 -3.556457 -0.945762 1.733656 3 9 0 -6.924674 -0.955657 -1.506392 4 8 0 -0.782368 0.315555 -1.214380 5 7 0 -2.183196 1.986168 0.810105 6 7 0 1.563178 -1.044155 0.236812 7 7 0 -1.974629 2.727572 -0.298776 8 7 0 -3.796987 3.457329 0.804350 9 7 0 8.658711 0.774854 -1.744833 10 6 0 -1.502786 -0.184658 -0.115628 11 6 0 -0.864155 -1.546698 0.272598 12 6 0 -1.375822 0.813212 1.054997 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773669 -2.474242 -0.935801 15 6 0 0.491475 -1.365340 0.888589 16 6 0 -3.929330 -0.768458 0.445785 17 6 0 -3.407584 -0.220031 -1.795905 18 6 0 2.655857 -0.935369 1.065364 19 6 0 -5.260857 -0.963158 0.138689 20 6 0 -4.734910 -0.405255 -2.157413 21 6 0 -3.278573 2.424588 1.443637 22 6 0 2.396177 -1.184054 2.385799 23 6 0 -5.638402 -0.773935 -1.178608 24 6 0 3.952388 -0.572936 0.483674 25 6 0 -2.967420 3.596911 -0.254022 26 6 0 5.120584 -0.540743 1.252546 27 6 0 4.028795 -0.250302 -0.875042 28 6 0 6.331269 -0.193758 0.685552 29 6 0 5.234921 0.097360 -1.453366 30 6 0 6.394924 0.127954 -0.674331 31 6 0 7.643815 0.485029 -1.264969 32 1 0 -1.519382 -1.987157 1.024908 33 1 0 -0.332475 1.112531 1.137388 34 1 0 -1.699291 0.378647 1.995722 35 1 0 -0.097707 -2.051118 -1.674388 36 1 0 -1.754208 -2.608769 -1.389380 37 1 0 -0.395086 -3.448612 -0.632407 38 1 0 -1.020623 1.253171 -1.304465 39 1 0 -2.679143 0.062831 -2.540884 40 1 0 -5.972219 -1.247831 0.898221 41 1 0 -5.068743 -0.268233 -3.174904 42 1 0 -3.646985 1.972233 2.349096 43 1 0 3.070681 -1.162163 3.224197 44 1 0 -3.088524 4.355634 -1.008767 45 1 0 5.089013 -0.794046 2.302685 46 1 0 3.126120 -0.275709 -1.466815 47 1 0 7.228940 -0.172628 1.286117 48 1 0 5.285626 0.346051 -2.503502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522098 4.239977 6.279265 0.000000 5 N 4.942332 3.366750 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075119 4.852509 7 N 5.854572 4.486239 6.287086 2.842119 1.350110 8 N 7.009101 4.506514 5.881870 4.799369 2.183728 9 N 9.329629 12.816814 15.680988 9.467117 11.204549 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809189 12 C 3.544992 2.882661 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953964 4.148030 6.361330 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978349 4.288663 16 C 5.208518 1.352435 3.580241 3.719489 3.281718 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248165 9.919723 4.310851 5.658354 19 C 6.518450 2.334352 2.339793 4.850027 4.315243 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786236 3.394199 5.781243 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031229 5.788245 23 C 7.460360 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621299 11.064235 5.107908 6.655897 25 C 6.973531 4.993367 6.160695 4.057591 2.083715 26 C 4.694501 8.699802 12.364147 6.454752 7.741204 27 C 4.962213 8.051399 10.994299 4.856196 6.813982 28 C 6.065377 9.971517 13.457531 7.380581 8.789978 29 C 6.276755 9.409226 12.205220 6.025985 7.982441 30 C 6.749416 10.294720 13.389482 7.200026 8.901722 31 C 8.172471 11.682679 14.641541 8.428039 10.155269 32 H 2.789562 2.395099 6.057115 3.295464 4.034117 33 H 3.240569 3.871197 7.397571 2.523566 2.072565 34 H 3.183484 2.296041 6.430380 3.339084 2.055231 35 H 4.384617 4.979912 6.916338 2.506294 5.178962 36 H 4.821522 3.970774 5.429566 3.086546 5.112261 37 H 3.909515 4.675123 7.043734 3.828529 5.900425 38 H 5.132727 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895422 40 H 6.936101 2.573928 2.602825 5.817371 4.982289 41 H 8.297624 5.180735 2.588621 4.749471 5.411931 42 H 5.647357 2.983564 5.846415 4.863021 2.123997 43 H 2.443170 6.796139 11.060209 6.060578 6.583544 44 H 7.927237 5.987040 6.570654 4.656487 3.121263 45 H 4.424295 8.665504 12.604120 6.933547 7.927320 46 H 4.889413 7.439679 10.073845 3.961010 6.203974 47 H 6.763422 10.822329 14.447699 8.406656 9.668262 48 H 7.096962 9.889627 12.319906 6.203493 8.333863 6 7 8 9 10 6 N 0.000000 7 N 5.198929 0.000000 8 N 7.022594 2.251759 0.000000 9 N 7.588299 10.907434 12.993784 0.000000 10 C 3.203605 2.955886 4.401566 10.335908 0.000000 11 C 2.479067 4.452977 5.824479 10.007227 1.553616 12 C 3.571688 2.419927 3.593915 10.417886 1.543447 13 C 4.634503 3.282762 4.147004 11.753358 1.526402 14 C 2.980105 5.376520 6.881286 10.009044 2.538993 15 C 1.294806 4.923763 6.454157 8.844155 2.525775 16 C 5.503392 4.073997 4.243036 12.870096 2.558148 17 C 5.433194 3.603209 4.520612 12.107348 2.540244 18 C 1.375602 6.059656 7.810450 6.845168 4.387781 19 C 6.825221 4.961064 4.703905 14.153540 3.846275 20 C 6.768044 4.570370 4.956944 13.451839 3.829383 21 C 6.077101 2.197288 1.320604 12.465421 3.520354 22 C 2.309027 6.450714 7.899285 7.753629 4.738971 23 C 7.344331 5.143723 5.022601 14.391900 4.310510 24 C 2.447715 6.828991 8.740634 5.378871 5.501713 25 C 6.504363 1.320374 1.351967 12.056262 4.057657 26 C 3.733668 7.964329 9.783074 4.820105 6.772572 27 C 2.818810 6.726137 8.820984 4.821161 5.583853 28 C 4.864076 8.859516 10.766900 3.501709 7.874922 29 C 4.200173 7.760716 9.897577 3.502326 6.875011 30 C 5.054680 8.772028 10.823414 2.586346 7.923617 31 C 6.447316 9.923558 12.000358 1.159432 9.242823 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009291 2.714332 4.196646 9.447890 2.149971 34 H 3.970118 3.295145 3.911263 11.019843 2.194021 35 H 2.724922 5.315169 7.083205 9.201409 2.808496 36 H 4.012177 5.451104 6.766309 10.954639 2.749904 37 H 3.220521 6.383692 7.831298 10.052184 3.485320 38 H 3.785401 2.023709 4.124756 9.701144 1.926958 39 H 5.190212 3.553059 4.895179 11.388047 2.706831 40 H 7.567110 5.763450 5.184493 15.004702 4.704684 41 H 7.498283 5.178851 5.597467 13.841103 4.699171 42 H 6.380136 3.221573 2.148080 13.023982 3.914669 43 H 3.348277 7.279872 8.623238 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302898 4.891474 45 H 4.094130 8.310502 9.963945 5.620194 7.047794 46 H 2.436317 6.033379 8.186769 5.638310 4.822942 47 H 5.827646 9.778994 11.618078 3.482617 8.843533 48 H 4.826863 7.952595 10.154595 3.483841 7.215687 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482840 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394551 5.859305 4.258456 2.213747 19 C 4.437279 4.369051 2.443102 4.855178 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374467 22 C 3.902165 4.470803 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918521 5.535127 6.990657 5.288241 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638939 8.275037 6.577956 4.716045 27 C 5.190249 5.836608 7.009417 5.292756 4.106865 28 C 7.333151 7.781371 9.375355 7.636069 5.959617 29 C 6.548328 7.106775 8.274732 6.556231 5.488581 30 C 7.509684 7.990284 9.379767 7.630762 6.286761 31 C 8.881304 9.319001 10.677040 8.928587 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166257 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011095 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714895 3.897702 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647356 6.464769 41 H 5.585544 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756031 6.230379 5.513558 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781294 7.211871 7.010414 45 H 6.334662 6.777469 8.535783 6.905208 4.843904 46 H 4.534674 5.273781 6.173956 4.508202 3.698186 47 H 8.271243 8.664134 10.352611 8.618358 6.853760 48 H 7.007784 7.566772 8.529128 6.864896 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742692 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408039 4.183932 6.830071 4.136322 4.805880 22 C 6.629360 7.218008 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712990 1.466531 9.227956 9.081443 25 C 4.524539 4.140072 7.341907 5.119405 4.771190 26 C 9.088656 9.062316 2.503128 10.449566 10.429619 27 C 8.083615 7.493240 2.473753 9.371950 8.858387 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398931 8.655112 3.749947 10.668678 10.007289 30 C 10.423456 9.872598 4.258852 11.734938 11.240865 31 C 11.765865 11.086587 5.685746 13.061319 12.442744 32 H 2.761966 3.826882 4.305870 3.979018 4.792619 33 H 4.117499 4.453788 3.623425 5.440114 5.704457 34 H 2.948089 4.201561 4.643223 4.234827 5.203654 35 H 4.563078 3.784565 4.041442 5.579339 4.944272 36 H 3.389060 2.933425 5.317397 4.164087 3.785490 37 H 4.564713 4.566465 4.301985 5.517952 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348686 4.695143 7.058890 4.013353 5.210053 43 H 7.541534 8.249664 2.209994 8.886759 9.511146 44 H 5.392495 4.653826 8.080511 5.858775 5.166821 45 H 9.207564 9.450931 2.733346 10.575031 10.795976 46 H 7.326678 6.542224 2.658615 8.566891 7.892370 47 H 11.205719 11.074148 4.641507 12.567281 12.451735 48 H 9.739396 8.740312 4.614599 10.950959 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761881 8.799299 0.000000 24 C 7.886284 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112680 0.000000 26 C 8.909296 3.020018 11.032710 1.398887 9.209004 27 C 8.119664 3.764361 9.686127 1.398585 8.008355 28 C 9.988969 4.399599 12.127850 2.417356 10.085515 29 C 9.289144 4.943650 10.911636 2.417915 8.997983 30 C 10.165475 5.203435 12.077609 2.792527 9.993189 31 C 11.419151 6.606939 13.342029 4.219440 11.104240 32 H 4.767974 4.222393 4.826356 5.677431 5.908832 33 H 3.239565 3.778673 6.088962 4.650611 3.879576 34 H 2.642878 4.400802 5.188585 5.927333 4.126345 35 H 6.314422 4.843178 5.707565 4.821361 6.492529 36 H 5.973638 5.788565 4.300931 6.341780 6.424281 37 H 6.864323 4.693500 5.911395 5.330636 7.509959 38 H 3.744679 5.588616 5.044689 5.591327 3.222821 39 H 4.670505 7.182326 3.363508 7.316376 4.219308 40 H 4.586923 8.499824 2.156208 9.956161 5.816185 41 H 5.637988 9.353352 2.136689 9.739551 5.280762 42 H 1.077129 6.817866 4.894066 8.228496 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438334 44 H 3.127194 8.502539 5.730899 8.723109 1.077017 45 H 9.006335 2.722201 11.278176 2.156295 9.524882 46 H 7.535412 4.024990 8.783402 2.139035 7.321154 47 H 10.824887 5.058446 13.115065 3.397051 10.979399 48 H 9.656383 5.881785 11.060927 3.397835 9.151013 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699336 4.992781 6.805588 6.224024 7.036307 34 H 6.921582 6.438000 8.156844 7.749751 8.526920 35 H 6.170797 4.572736 7.095833 5.753410 6.921180 36 H 7.649789 6.266581 8.689796 7.495008 8.626082 37 H 6.513937 5.464320 7.587816 6.704094 7.674492 38 H 6.889909 5.285968 7.752682 6.363167 7.526853 39 H 8.694260 6.918781 9.574093 7.988510 9.264284 40 H 11.120962 10.205871 12.350389 11.529938 12.542405 41 H 11.113009 9.383757 12.036152 10.452887 11.739911 42 H 9.186280 8.616979 10.345262 9.841855 10.648118 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822296 8.478724 10.597179 9.360038 10.388499 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353818 3.321064 0.000000 34 H 9.896315 2.563567 1.772995 0.000000 35 H 8.156643 3.051466 4.239088 4.683859 0.000000 36 H 9.894943 2.504063 4.717409 4.515151 1.770931 37 H 8.972045 2.479231 4.892864 4.822440 1.768374 38 H 8.698510 4.021748 2.540860 3.480893 3.450643 39 H 10.410075 4.273449 4.487584 4.651951 3.447232 40 H 13.895271 4.515573 6.118433 4.701898 6.463240 41 H 12.877282 5.761170 6.552451 6.205404 5.490121 42 H 11.948029 4.685823 3.632258 2.541239 6.706202 43 H 6.616600 5.156178 4.594613 5.160997 5.901276 44 H 11.411850 6.843174 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863913 6.895688 6.655780 46 H 4.585742 5.542421 4.546533 5.975111 3.686221 47 H 2.666959 8.938338 7.671293 8.973336 8.122381 48 H 2.667270 8.012595 6.738444 8.308619 5.950977 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987673 6.187945 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208412 6.989261 4.556680 5.338018 4.228542 43 H 6.830616 5.666815 6.563641 8.233908 9.337641 44 H 7.101280 8.264534 3.740178 4.576367 6.584157 45 H 7.984625 6.762902 7.384461 9.194490 11.159269 46 H 5.409877 4.812738 4.422591 5.913486 9.450830 47 H 9.684524 8.516959 8.763520 10.624099 13.250551 48 H 7.715665 7.083146 6.483003 7.969891 11.868077 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392201 7.464401 0.000000 44 H 5.476638 4.155445 9.289773 0.000000 45 H 11.552509 9.163630 2.249079 10.215529 0.000000 46 H 8.370986 8.092550 4.774355 7.764081 4.281443 47 H 13.082158 11.136251 4.693234 11.498770 2.449256 48 H 10.394282 10.294839 6.323545 9.404115 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251822576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853613602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2387 759. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 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 0.000000636 -0.000003334 -0.000002147 2 9 0.000000446 -0.000003557 -0.000000851 3 9 0.000000125 -0.000000196 -0.000000698 4 8 -0.000000119 0.000001334 0.000000619 5 7 -0.000000384 -0.000001941 0.000002944 6 7 0.000000373 0.000000157 -0.000001344 7 7 -0.000001178 -0.000000158 0.000004210 8 7 -0.000001013 -0.000002039 0.000004835 9 7 -0.000000400 0.000005240 0.000000593 10 6 -0.000000024 -0.000000370 0.000000006 11 6 0.000000520 -0.000000637 -0.000001954 12 6 -0.000000202 -0.000001883 0.000001359 13 6 0.000000087 -0.000000317 -0.000000296 14 6 0.000000694 0.000001025 -0.000003151 15 6 0.000000363 -0.000001041 -0.000001752 16 6 0.000000332 -0.000001878 -0.000000672 17 6 -0.000000098 0.000001339 0.000000087 18 6 0.000000456 -0.000000539 -0.000001313 19 6 0.000000142 -0.000001920 -0.000000868 20 6 -0.000000033 0.000001402 -0.000000061 21 6 -0.000000647 -0.000003106 0.000003617 22 6 0.000000565 -0.000002477 -0.000001749 23 6 0.000000223 -0.000000217 -0.000000522 24 6 0.000000111 0.000000601 -0.000000950 25 6 -0.000001343 -0.000000619 0.000005310 26 6 0.000000213 -0.000000059 -0.000001032 27 6 -0.000000057 0.000002488 -0.000000350 28 6 0.000000083 0.000001106 -0.000000582 29 6 -0.000000214 0.000003712 -0.000000115 30 6 -0.000000113 0.000002989 -0.000000014 31 6 -0.000000208 0.000004195 0.000000208 32 1 0.000000655 -0.000001876 -0.000002470 33 1 -0.000000302 -0.000001696 0.000001681 34 1 -0.000000041 -0.000003281 0.000000833 35 1 0.000000527 0.000002273 -0.000002685 36 1 0.000000713 0.000001322 -0.000003327 37 1 0.000001052 0.000000724 -0.000004569 38 1 -0.000000559 0.000001451 0.000001929 39 1 -0.000000262 0.000002588 0.000000435 40 1 0.000000435 -0.000003178 -0.000001135 41 1 -0.000000166 0.000002690 0.000000146 42 1 -0.000000576 -0.000004474 0.000003243 43 1 0.000000583 -0.000003423 -0.000001669 44 1 -0.000001521 0.000000317 0.000006393 45 1 0.000000387 -0.000001526 -0.000001293 46 1 -0.000000044 0.000003040 -0.000000469 47 1 0.000000103 0.000000577 -0.000000627 48 1 -0.000000318 0.000005174 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006393 RMS 0.000001892 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 0.000000051 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= -5.00D-12 DEPred=-1.66D-11 R= 3.01D-01 Trust test= 3.01D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.39888990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 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2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.826903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570524 2.601827 2 9 0 -3.556454 -0.945739 1.733664 3 9 0 -6.924678 -0.955652 -1.506376 4 8 0 -0.782364 0.315526 -1.214391 5 7 0 -2.183174 1.986171 0.810080 6 7 0 1.563172 -1.044161 0.236820 7 7 0 -1.974605 2.727563 -0.298810 8 7 0 -3.796950 3.457350 0.804317 9 7 0 8.658685 0.774917 -1.744825 10 6 0 -1.502783 -0.184671 -0.115632 11 6 0 -0.864160 -1.546710 0.272607 12 6 0 -1.375809 0.813211 1.054982 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773679 -2.474266 -0.935782 15 6 0 0.491470 -1.365353 0.888597 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407585 -0.220053 -1.795906 18 6 0 2.655852 -0.935381 1.065371 19 6 0 -5.260858 -0.963144 0.138702 20 6 0 -4.734913 -0.405273 -2.157408 21 6 0 -3.278545 2.424609 1.443612 22 6 0 2.396176 -1.184077 2.385804 23 6 0 -5.638405 -0.773934 -1.178597 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967387 3.596913 -0.254060 26 6 0 5.120589 -0.540809 1.252534 27 6 0 4.028768 -0.250221 -0.875017 28 6 0 6.331270 -0.193809 0.685541 29 6 0 5.234889 0.097456 -1.453341 30 6 0 6.394906 0.127985 -0.674324 31 6 0 7.643792 0.485077 -1.264962 32 1 0 -1.519391 -1.987158 1.024921 33 1 0 -0.332459 1.112521 1.137368 34 1 0 -1.699281 0.378659 1.995713 35 1 0 -0.097714 -2.051153 -1.674373 36 1 0 -1.754217 -2.608793 -1.389361 37 1 0 -0.395100 -3.448636 -0.632379 38 1 0 -1.020614 1.253142 -1.304486 39 1 0 -2.679144 0.062795 -2.540890 40 1 0 -5.972220 -1.247802 0.898239 41 1 0 -5.068747 -0.268262 -3.174900 42 1 0 -3.646957 1.972267 2.349077 43 1 0 3.070682 -1.162187 3.224201 44 1 0 -3.088485 4.355629 -1.008812 45 1 0 5.089032 -0.794181 2.302657 46 1 0 3.126082 -0.275579 -1.466776 47 1 0 7.228952 -0.172731 1.286091 48 1 0 5.285581 0.346211 -2.503462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942352 3.366750 6.041701 2.975199 0.000000 6 N 2.557714 5.334866 8.665458 3.075110 4.852489 7 N 5.854592 4.486239 6.287091 2.842120 1.350110 8 N 7.009120 4.506520 5.881885 4.799371 2.183729 9 N 9.329629 12.816792 15.680974 9.467090 11.204489 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545010 2.882660 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148033 6.361333 2.803683 4.993017 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208522 1.352435 3.580241 3.719489 3.281721 17 C 6.196508 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248157 9.919721 4.310849 5.658340 19 C 6.518452 2.334353 2.339794 4.850028 4.315246 20 C 7.350032 4.101380 2.349859 4.126920 4.586541 21 C 5.786254 3.394203 5.781253 4.212378 1.339189 22 C 1.710787 5.992987 10.103444 5.031236 5.788250 23 C 7.460362 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621287 11.064230 5.107897 6.655868 25 C 6.973551 4.993369 6.160706 4.057593 2.083716 26 C 4.694502 8.699801 12.364148 6.454757 7.741212 27 C 4.962210 8.051370 10.994282 4.856155 6.813900 28 C 6.065377 9.971512 13.457529 7.380580 8.789971 29 C 6.276753 9.409196 12.205201 6.025943 7.982355 30 C 6.749415 10.294701 13.389471 7.200004 8.901673 31 C 8.172471 11.682659 14.641527 8.428014 10.155213 32 H 2.789560 2.395098 6.057112 3.295463 4.034118 33 H 3.240589 3.871195 7.397572 2.523566 2.072566 34 H 3.183502 2.296038 6.430380 3.339085 2.055231 35 H 4.384611 4.979913 6.916342 2.506291 5.178961 36 H 4.821515 3.970780 5.429571 3.086544 5.112264 37 H 3.909499 4.675127 7.043737 3.828528 5.900426 38 H 5.132744 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297628 5.180735 2.588621 4.749472 5.411937 42 H 5.647374 2.983569 5.846425 4.863023 2.123997 43 H 2.443171 6.796137 11.060210 6.060586 6.583551 44 H 7.927257 5.987043 6.570667 4.656489 3.121264 45 H 4.424298 8.665515 12.604128 6.933568 7.927366 46 H 4.889409 7.439639 10.073820 3.960941 6.203853 47 H 6.763424 10.822330 14.447701 8.406663 9.668276 48 H 7.096959 9.889588 12.319881 6.203435 8.333746 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588298 10.907366 12.993706 0.000000 10 C 3.203596 2.955888 4.401570 10.335884 0.000000 11 C 2.479067 4.452978 5.824482 10.007225 1.553615 12 C 3.571670 2.419928 3.593915 10.417843 1.543447 13 C 4.634497 3.282765 4.147013 11.753337 1.526402 14 C 2.980112 5.376521 6.881292 10.009057 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503385 4.073999 4.243045 12.870076 2.558147 17 C 5.433189 3.603216 4.520625 12.107330 2.540244 18 C 1.375602 6.059643 7.810434 6.845167 4.387777 19 C 6.825216 4.961068 4.703917 14.153523 3.846275 20 C 6.768041 4.570377 4.956959 13.451822 3.829383 21 C 6.077082 2.197287 1.320604 12.465354 3.520357 22 C 2.309027 6.450721 7.899288 7.753629 4.738975 23 C 7.344327 5.143728 5.022616 14.391884 4.310510 24 C 2.447714 6.828962 8.740602 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056184 4.057659 26 C 3.733666 7.964340 9.783081 4.820105 6.772576 27 C 2.818810 6.726047 8.820891 4.821162 5.583818 28 C 4.864073 8.859510 10.766890 3.501709 7.874919 29 C 4.200172 7.760619 9.897476 3.502326 6.874976 30 C 5.054678 8.771974 10.823354 2.586346 7.923597 31 C 6.447315 9.923495 12.000288 1.159432 9.242801 32 H 3.318514 4.918137 5.905811 10.903842 2.133095 33 H 3.009266 2.714334 4.196646 9.447840 2.149971 34 H 3.970103 3.295146 3.911263 11.019804 2.194021 35 H 2.724928 5.315168 7.083209 9.201421 2.808495 36 H 4.012183 5.451107 6.766319 10.954651 2.749904 37 H 3.220534 6.383692 7.831303 10.052211 3.485320 38 H 3.785389 2.023709 4.124757 9.701104 1.926957 39 H 5.190209 3.553066 4.895191 11.388028 2.706832 40 H 7.567105 5.763452 5.184504 15.004684 4.704684 41 H 7.498280 5.178859 5.597483 13.841088 4.699171 42 H 6.380118 3.221573 2.148081 13.023920 3.914672 43 H 3.348277 7.279881 8.623243 7.724595 5.746878 44 H 7.235140 2.096529 2.143890 12.302813 4.891477 45 H 4.094125 8.310552 9.963996 5.620195 7.047812 46 H 2.436318 6.033243 8.186635 5.638310 4.822888 47 H 5.827643 9.779011 11.618093 3.482617 8.843538 48 H 4.826863 7.952460 10.154454 3.483841 7.215639 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650111 1.392175 3.571939 4.870410 18 C 3.659602 4.394539 5.859301 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124947 21 C 4.792899 2.523498 3.431473 5.994568 5.374464 22 C 3.902166 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159036 6.496033 24 C 4.918520 5.535104 6.990648 5.288247 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638945 8.275040 6.577947 4.716044 27 C 5.190247 5.836544 7.009390 5.292784 4.106864 28 C 7.333148 7.781365 9.375352 7.636064 5.959615 29 C 6.548326 7.106710 8.274703 6.556257 5.488580 30 C 7.509682 7.990247 9.379751 7.630772 6.286759 31 C 8.881302 9.318961 10.677021 8.928600 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735308 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647361 6.464766 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756038 6.230384 5.513555 43 H 4.933837 5.327193 7.129319 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010412 45 H 6.334658 6.777505 8.535796 6.905183 4.843901 46 H 4.534673 5.273685 6.173914 4.508249 3.698185 47 H 8.271240 8.664144 10.352615 8.618345 6.853759 48 H 7.007783 7.566685 8.529088 6.864935 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183941 6.830056 4.136330 4.805890 22 C 6.629360 7.218011 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712983 1.466531 9.227948 9.081437 25 C 4.524545 4.140083 7.341893 5.119413 4.771202 26 C 9.088656 9.062319 2.503127 10.449567 10.429621 27 C 8.083589 7.493217 2.473752 9.371929 8.858367 28 C 10.279474 10.050053 3.768673 11.630492 11.427488 29 C 9.398904 8.655086 3.749946 10.668655 10.007267 30 C 10.423440 9.872584 4.258851 11.734923 11.240853 31 C 11.765847 11.086571 5.685745 13.061303 12.442730 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623409 5.440114 5.704458 34 H 2.948088 4.201563 4.643212 4.234827 5.203655 35 H 4.563081 3.784566 4.041444 5.579343 4.944275 36 H 3.389066 2.933425 5.317399 4.164093 3.785492 37 H 4.564716 4.566465 4.301990 5.517956 5.515591 38 H 3.951066 2.847705 4.891038 4.997438 4.156180 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348693 4.695151 7.058875 4.013362 5.210062 43 H 7.541534 8.249668 2.209993 8.886759 9.511148 44 H 5.392501 4.653838 8.080497 5.858783 5.166835 45 H 9.207575 9.450944 2.733346 10.575041 10.795986 46 H 7.326641 6.542187 2.658613 8.566859 7.892340 47 H 11.205722 11.074152 4.641507 12.567283 12.451739 48 H 9.739360 8.740276 4.614599 10.950928 10.054589 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761890 8.799300 0.000000 24 C 7.886254 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112648 0.000000 26 C 8.909302 3.020020 11.032711 1.398886 9.209013 27 C 8.119580 3.764359 9.686108 1.398585 8.008259 28 C 9.988960 4.399601 12.127847 2.417355 10.085506 29 C 9.289054 4.943648 10.911615 2.417915 8.997878 30 C 10.165421 5.203435 12.077597 2.792526 9.993128 31 C 11.419089 6.606939 13.342014 4.219440 11.104169 32 H 4.767977 4.222393 4.826353 5.677431 5.908835 33 H 3.239565 3.778678 6.088963 4.650582 3.879577 34 H 2.642877 4.400805 5.188585 5.927313 4.126346 35 H 6.314424 4.843175 5.707569 4.821366 6.492530 36 H 5.973646 5.788562 4.300935 6.341785 6.424288 37 H 6.864328 4.693494 5.911398 5.330649 7.509962 38 H 3.744680 5.588625 5.044688 5.591311 3.222822 39 H 4.670513 7.182331 3.363508 7.316371 4.219320 40 H 4.586930 8.499822 2.156208 9.956153 5.816192 41 H 5.637999 9.353354 2.136689 9.739546 5.280776 42 H 1.077129 6.817868 4.894075 8.228468 3.142867 43 H 7.506549 1.076265 9.766451 2.938547 8.438341 44 H 3.127194 8.502545 5.730911 8.723077 1.077017 45 H 9.006381 2.722206 11.278185 2.156294 9.524935 46 H 7.535292 4.024985 8.783373 2.139035 7.321013 47 H 10.824900 5.058449 13.115068 3.397051 10.979417 48 H 9.656261 5.881783 11.060898 3.397835 9.150865 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366442 33 H 5.699342 4.992701 6.805581 6.223946 7.036262 34 H 6.921587 6.437944 8.156839 7.749695 8.526887 35 H 6.170787 4.572765 7.095827 5.753437 6.921189 36 H 7.649780 6.266605 8.689791 7.495031 8.626091 37 H 6.513922 5.464370 7.587811 6.704143 7.674514 38 H 6.889920 5.285907 7.752682 6.363104 7.526821 39 H 8.694265 6.918757 9.574093 7.988484 9.264270 40 H 11.120962 10.205850 12.350385 11.529916 12.542391 41 H 11.113012 9.383740 12.036152 10.452868 11.739900 42 H 9.186285 8.616902 10.345253 9.841773 10.648068 43 H 2.911306 4.307342 4.244289 5.305647 5.283324 44 H 9.822306 8.478624 10.597170 9.359926 10.388435 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353770 3.321063 0.000000 34 H 9.896279 2.563569 1.772995 0.000000 35 H 8.156654 3.051466 4.239083 4.683859 0.000000 36 H 9.894953 2.504063 4.717408 4.515154 1.770931 37 H 8.972071 2.479232 4.892860 4.822441 1.768374 38 H 8.698473 4.021748 2.540862 3.480894 3.450641 39 H 10.410059 4.273446 4.487586 4.651953 3.447232 40 H 13.895255 4.515572 6.118432 4.701897 6.463244 41 H 12.877269 5.761166 6.552453 6.205405 5.490123 42 H 11.947972 4.685827 3.632258 2.541239 6.706205 43 H 6.616600 5.156178 4.594621 5.161001 5.901273 44 H 11.411773 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835719 5.863956 6.895720 6.655755 46 H 4.585742 5.542425 4.546416 5.975030 3.686274 47 H 2.666960 8.938336 7.671305 8.973346 8.122367 48 H 2.667270 8.012598 6.738341 8.308545 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052687 4.603196 2.386700 0.000000 40 H 4.987681 6.187950 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208421 6.989266 4.556681 5.338026 4.228549 43 H 6.830613 5.666807 6.563651 8.233914 9.337639 44 H 7.101287 8.264537 3.740180 4.576379 6.584164 45 H 7.984602 6.762860 7.384496 9.194504 11.159277 46 H 5.409917 4.812819 4.422490 5.913448 9.450800 47 H 9.684512 8.516939 8.763534 10.624105 13.250553 48 H 7.715700 7.083216 6.482913 7.969853 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128277 0.000000 43 H 10.392204 7.464403 0.000000 44 H 5.476655 4.155445 9.289781 0.000000 45 H 11.552519 9.163673 2.249091 10.215584 0.000000 46 H 8.370960 8.092442 4.774349 7.763934 4.281442 47 H 13.082162 11.136263 4.693240 11.498788 2.449257 48 H 10.394254 10.294728 6.323541 9.403956 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258461514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860252621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 3313 2791. 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 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000695 -0.000003324 -0.000001982 2 9 0.000000351 -0.000003517 -0.000000965 3 9 0.000000224 -0.000000193 -0.000000671 4 8 -0.000000333 0.000001475 0.000000625 5 7 -0.000000865 -0.000001716 0.000003079 6 7 0.000000273 0.000000201 -0.000001471 7 7 -0.000000687 -0.000000311 0.000003831 8 7 -0.000001193 -0.000002641 0.000005461 9 7 -0.000000409 0.000005172 0.000000583 10 6 0.000000064 -0.000000294 -0.000000016 11 6 0.000000461 -0.000000689 -0.000001887 12 6 -0.000000249 -0.000001912 0.000001336 13 6 0.000000044 -0.000000290 -0.000000093 14 6 0.000000721 0.000001032 -0.000003247 15 6 0.000000584 -0.000001073 -0.000001784 16 6 0.000000163 -0.000001907 -0.000000611 17 6 -0.000000075 0.000001355 0.000000065 18 6 0.000000237 -0.000000663 -0.000001348 19 6 0.000000444 -0.000001894 -0.000000757 20 6 -0.000000071 0.000001418 -0.000000110 21 6 -0.000000798 -0.000002992 0.000003753 22 6 0.000000472 -0.000002502 -0.000001551 23 6 0.000000047 -0.000000237 -0.000000527 24 6 0.000000267 0.000000639 -0.000000904 25 6 -0.000001110 -0.000000639 0.000005229 26 6 0.000000258 -0.000000043 -0.000000893 27 6 0.000000034 0.000002526 -0.000000635 28 6 0.000000078 0.000001134 -0.000000573 29 6 -0.000000112 0.000003673 -0.000000077 30 6 -0.000000122 0.000003018 -0.000000264 31 6 -0.000000373 0.000004238 0.000000331 32 1 0.000000721 -0.000001932 -0.000002488 33 1 -0.000000328 -0.000001647 0.000001688 34 1 0.000000011 -0.000003298 0.000000714 35 1 0.000000508 0.000002242 -0.000002648 36 1 0.000000726 0.000001335 -0.000003300 37 1 0.000001040 0.000000744 -0.000004550 38 1 -0.000000506 0.000001452 0.000001920 39 1 -0.000000198 0.000002624 0.000000386 40 1 0.000000441 -0.000003181 -0.000001171 41 1 -0.000000171 0.000002701 0.000000105 42 1 -0.000000440 -0.000004344 0.000002945 43 1 0.000000562 -0.000003420 -0.000001673 44 1 -0.000001523 0.000000430 0.000006250 45 1 0.000000389 -0.000001476 -0.000001325 46 1 -0.000000048 0.000003007 -0.000000451 47 1 0.000000123 0.000000599 -0.000000589 48 1 -0.000000326 0.000005120 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001891 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 0.000000053 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= -7.55D-11 DEPred=-1.83D-11 R= 4.13D+00 Trust test= 4.13D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.71878697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-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 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 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2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 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0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.008098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570495 2.601822 2 9 0 -3.556457 -0.945764 1.733655 3 9 0 -6.924672 -0.955659 -1.506394 4 8 0 -0.782368 0.315557 -1.214378 5 7 0 -2.183198 1.986168 0.810107 6 7 0 1.563179 -1.044154 0.236812 7 7 0 -1.974631 2.727573 -0.298773 8 7 0 -3.796991 3.457327 0.804351 9 7 0 8.658712 0.774849 -1.744835 10 6 0 -1.502786 -0.184657 -0.115627 11 6 0 -0.864154 -1.546697 0.272598 12 6 0 -1.375823 0.813212 1.054999 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773669 -2.474240 -0.935801 15 6 0 0.491475 -1.365339 0.888589 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407583 -0.220030 -1.795905 18 6 0 2.655858 -0.935368 1.065364 19 6 0 -5.260857 -0.963160 0.138688 20 6 0 -4.734909 -0.405254 -2.157414 21 6 0 -3.278577 2.424586 1.443638 22 6 0 2.396178 -1.184052 2.385799 23 6 0 -5.638401 -0.773935 -1.178610 24 6 0 3.952389 -0.572936 0.483674 25 6 0 -2.967423 3.596911 -0.254020 26 6 0 5.120585 -0.540740 1.252546 27 6 0 4.028797 -0.250305 -0.875043 28 6 0 6.331270 -0.193757 0.685552 29 6 0 5.234923 0.097354 -1.453368 30 6 0 6.394926 0.127951 -0.674332 31 6 0 7.643816 0.485024 -1.264971 32 1 0 -1.519382 -1.987156 1.024908 33 1 0 -0.332476 1.112532 1.137391 34 1 0 -1.699293 0.378647 1.995724 35 1 0 -0.097707 -2.051115 -1.674388 36 1 0 -1.754207 -2.608767 -1.389380 37 1 0 -0.395085 -3.448610 -0.632408 38 1 0 -1.020623 1.253173 -1.304462 39 1 0 -2.679142 0.062834 -2.540883 40 1 0 -5.972219 -1.247834 0.898219 41 1 0 -5.068742 -0.268231 -3.174905 42 1 0 -3.646989 1.972230 2.349096 43 1 0 3.070682 -1.162160 3.224197 44 1 0 -3.088527 4.355635 -1.008764 45 1 0 5.089013 -0.794040 2.302685 46 1 0 3.126122 -0.275715 -1.466817 47 1 0 7.228940 -0.172625 1.286117 48 1 0 5.285628 0.346043 -2.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942331 3.366750 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852511 7 N 5.854570 4.486240 6.287086 2.842120 1.350110 8 N 7.009100 4.506514 5.881868 4.799368 2.183728 9 N 9.329629 12.816816 15.680988 9.467119 11.204555 10 C 3.788355 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148030 6.361330 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978349 4.288664 16 C 5.208518 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919723 4.310851 5.658356 19 C 6.518451 2.334352 2.339793 4.850027 4.315243 20 C 7.350028 4.101380 2.349859 4.126919 4.586535 21 C 5.786235 3.394199 5.781241 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031228 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064235 5.107908 6.655900 25 C 6.973530 4.993367 6.160694 4.057590 2.083715 26 C 4.694501 8.699803 12.364147 6.454751 7.741206 27 C 4.962213 8.051401 10.994299 4.856198 6.813988 28 C 6.065377 9.971519 13.457531 7.380582 8.789981 29 C 6.276755 9.409228 12.205220 6.025987 7.982447 30 C 6.749416 10.294722 13.389482 7.200027 8.901727 31 C 8.172471 11.682681 14.641541 8.428040 10.155274 32 H 2.789562 2.395099 6.057115 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430380 3.339084 2.055231 35 H 4.384618 4.979911 6.916336 2.506294 5.178962 36 H 4.821523 3.970773 5.429565 3.086547 5.112260 37 H 3.909516 4.675123 7.043733 3.828529 5.900425 38 H 5.132726 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936102 2.573927 2.602825 5.817371 4.982289 41 H 8.297624 5.180735 2.588622 4.749471 5.411931 42 H 5.647357 2.983564 5.846413 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060577 6.583544 44 H 7.927235 5.987040 6.570653 4.656487 3.121263 45 H 4.424295 8.665505 12.604120 6.933546 7.927320 46 H 4.889413 7.439681 10.073845 3.961013 6.203981 47 H 6.763422 10.822330 14.447699 8.406656 9.668264 48 H 7.096962 9.889629 12.319907 6.203496 8.333871 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588300 10.907439 12.993791 0.000000 10 C 3.203606 2.955887 4.401566 10.335910 0.000000 11 C 2.479067 4.452977 5.824478 10.007227 1.553616 12 C 3.571691 2.419927 3.593914 10.417891 1.543447 13 C 4.634504 3.282762 4.147003 11.753359 1.526402 14 C 2.980104 5.376521 6.881286 10.009042 2.538993 15 C 1.294806 4.923763 6.454157 8.844155 2.525775 16 C 5.503392 4.073998 4.243036 12.870098 2.558148 17 C 5.433194 3.603209 4.520611 12.107348 2.540244 18 C 1.375602 6.059657 7.810452 6.845168 4.387782 19 C 6.825222 4.961065 4.703904 14.153541 3.846275 20 C 6.768044 4.570370 4.956941 13.451839 3.829383 21 C 6.077104 2.197288 1.320604 12.465427 3.520353 22 C 2.309027 6.450714 7.899286 7.753629 4.738971 23 C 7.344331 5.143723 5.022600 14.391901 4.310510 24 C 2.447715 6.828993 8.740638 5.378871 5.501714 25 C 6.504365 1.320374 1.351967 12.056268 4.057656 26 C 3.733668 7.964330 9.783076 4.820105 6.772573 27 C 2.818810 6.726143 8.820990 4.821161 5.583855 28 C 4.864076 8.859518 10.766903 3.501709 7.874923 29 C 4.200173 7.760722 9.897584 3.502326 6.875013 30 C 5.054680 8.772033 10.823420 2.586346 7.923618 31 C 6.447316 9.923562 12.000365 1.159432 9.242824 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009293 2.714332 4.196647 9.447896 2.149972 34 H 3.970121 3.295145 3.911263 11.019847 2.194021 35 H 2.724921 5.315169 7.083204 9.201408 2.808496 36 H 4.012177 5.451104 6.766308 10.954638 2.749904 37 H 3.220520 6.383692 7.831297 10.052181 3.485320 38 H 3.785402 2.023709 4.124756 9.701147 1.926958 39 H 5.190212 3.553059 4.895177 11.388047 2.706831 40 H 7.567110 5.763450 5.184493 15.004703 4.704684 41 H 7.498282 5.178851 5.597464 13.841103 4.699171 42 H 6.380139 3.221573 2.148080 13.023989 3.914668 43 H 3.348277 7.279871 8.623239 7.724595 5.746873 44 H 7.235160 2.096529 2.143890 12.302904 4.891474 45 H 4.094130 8.310501 9.963945 5.620194 7.047794 46 H 2.436317 6.033386 8.186776 5.638310 4.822945 47 H 5.827646 9.778995 11.618081 3.482617 8.843533 48 H 4.826863 7.952603 10.154603 3.483841 7.215689 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482840 17 C 3.536634 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918521 5.535130 6.990658 5.288240 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155767 26 C 6.147304 6.638940 8.275038 6.577956 4.716045 27 C 5.190249 5.836613 7.009419 5.292755 4.106865 28 C 7.333151 7.781373 9.375355 7.636068 5.959617 29 C 6.548328 7.106780 8.274733 6.556229 5.488581 30 C 7.509684 7.990288 9.379768 7.630760 6.286761 31 C 8.881304 9.319005 10.677041 8.928586 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011096 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943567 2.859406 3.756029 6.230378 5.513559 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010414 45 H 6.334662 6.777469 8.535782 6.905208 4.843904 46 H 4.534673 5.273787 6.173958 4.508199 3.698186 47 H 8.271243 8.664135 10.352611 8.618358 6.853760 48 H 7.007784 7.566778 8.529129 6.864894 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742692 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183930 6.830073 4.136321 4.805878 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712990 1.466531 9.227956 9.081443 25 C 4.524539 4.140071 7.341909 5.119405 4.771188 26 C 9.088656 9.062316 2.503128 10.449567 10.429619 27 C 8.083616 7.493241 2.473753 9.371951 8.858387 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398933 8.655113 3.749947 10.668679 10.007289 30 C 10.423457 9.872598 4.258852 11.734938 11.240865 31 C 11.765866 11.086588 5.685746 13.061320 12.442744 32 H 2.761966 3.826882 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704456 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563077 3.784564 4.041441 5.579337 4.944272 36 H 3.389059 2.933425 5.317396 4.164085 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348684 4.695141 7.058893 4.013351 5.210050 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392495 4.653825 8.080512 5.858775 5.166820 45 H 9.207564 9.450930 2.733346 10.575032 10.795976 46 H 7.326680 6.542225 2.658615 8.566892 7.892371 47 H 11.205720 11.074147 4.641507 12.567281 12.451735 48 H 9.739398 8.740313 4.614599 10.950960 10.054621 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761879 8.799300 0.000000 24 C 7.886288 2.532457 9.735853 0.000000 25 C 2.086434 7.654702 5.205122 8.112683 0.000000 26 C 8.909298 3.020018 11.032710 1.398887 9.209005 27 C 8.119670 3.764362 9.686127 1.398585 8.008361 28 C 9.988973 4.399599 12.127850 2.417356 10.085517 29 C 9.289151 4.943650 10.911637 2.417915 8.997989 30 C 10.165480 5.203435 12.077610 2.792527 9.993194 31 C 11.419157 6.606939 13.342029 4.219440 11.104245 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778673 6.088962 4.650615 3.879576 34 H 2.642878 4.400803 5.188585 5.927336 4.126345 35 H 6.314422 4.843178 5.707564 4.821360 6.492528 36 H 5.973637 5.788565 4.300930 6.341780 6.424281 37 H 6.864323 4.693501 5.911395 5.330635 7.509959 38 H 3.744679 5.588615 5.044689 5.591328 3.222820 39 H 4.670503 7.182325 3.363508 7.316376 4.219307 40 H 4.586922 8.499825 2.156208 9.956162 5.816185 41 H 5.637986 9.353351 2.136689 9.739550 5.280761 42 H 1.077129 6.817868 4.894063 8.228500 3.142866 43 H 7.506546 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502539 5.730899 8.723111 1.077017 45 H 9.006336 2.722201 11.278176 2.156295 9.524882 46 H 7.535419 4.024990 8.783402 2.139035 7.321161 47 H 10.824890 5.058446 13.115065 3.397051 10.979401 48 H 9.656391 5.881786 11.060928 3.397835 9.151021 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699337 4.992787 6.805591 6.224030 7.036311 34 H 6.921584 6.438004 8.156846 7.749755 8.526923 35 H 6.170797 4.572734 7.095832 5.753408 6.921179 36 H 7.649789 6.266579 8.689796 7.495006 8.626081 37 H 6.513937 5.464317 7.587815 6.704090 7.674489 38 H 6.889909 5.285971 7.752683 6.363170 7.526855 39 H 8.694260 6.918781 9.574093 7.988511 9.264284 40 H 11.120963 10.205872 12.350390 11.529940 12.542406 41 H 11.113009 9.383757 12.036152 10.452887 11.739910 42 H 9.186283 8.616985 10.345266 9.841862 10.648123 43 H 2.911301 4.307346 4.244285 5.305651 5.283324 44 H 9.822297 8.478730 10.597181 9.360044 10.388504 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353823 3.321063 0.000000 34 H 9.896319 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683859 0.000000 36 H 9.894941 2.504062 4.717410 4.515151 1.770931 37 H 8.972043 2.479231 4.892865 4.822441 1.768374 38 H 8.698512 4.021748 2.540860 3.480893 3.450643 39 H 10.410075 4.273450 4.487583 4.651950 3.447232 40 H 13.895272 4.515574 6.118433 4.701898 6.463239 41 H 12.877281 5.761171 6.552451 6.205403 5.490120 42 H 11.948035 4.685822 3.632259 2.541240 6.706201 43 H 6.616600 5.156178 4.594613 5.160998 5.901276 44 H 11.411856 6.843174 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863913 6.895689 6.655780 46 H 4.585742 5.542421 4.546540 5.975116 3.686218 47 H 2.666959 8.938338 7.671295 8.973338 8.122380 48 H 2.667270 8.012594 6.738451 8.308625 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790587 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987672 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208411 6.989260 4.556679 5.338016 4.228540 43 H 6.830616 5.666815 6.563639 8.233908 9.337642 44 H 7.101280 8.264533 3.740178 4.576365 6.584157 45 H 7.984625 6.762902 7.384460 9.194489 11.159270 46 H 5.409874 4.812733 4.422595 5.913487 9.450831 47 H 9.684524 8.516958 8.763520 10.624098 13.250552 48 H 7.715663 7.083142 6.483008 7.969892 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128264 0.000000 43 H 10.392200 7.464403 0.000000 44 H 5.476637 4.155445 9.289772 0.000000 45 H 11.552509 9.163632 2.249079 10.215528 0.000000 46 H 8.370986 8.092557 4.774355 7.764088 4.281443 47 H 13.082157 11.136254 4.693234 11.498771 2.449256 48 H 10.394282 10.294846 6.323545 9.404124 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251270916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853061931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2421 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2967 2558. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000623 -0.000003323 -0.000002159 2 9 0.000000443 -0.000003558 -0.000000851 3 9 0.000000118 -0.000000198 -0.000000700 4 8 -0.000000099 0.000001336 0.000000629 5 7 -0.000000365 -0.000001924 0.000002935 6 7 0.000000380 0.000000165 -0.000001330 7 7 -0.000001222 -0.000000168 0.000004186 8 7 -0.000001010 -0.000002041 0.000004799 9 7 -0.000000404 0.000005244 0.000000596 10 6 -0.000000026 -0.000000381 -0.000000013 11 6 0.000000523 -0.000000620 -0.000001955 12 6 -0.000000193 -0.000001883 0.000001363 13 6 0.000000076 -0.000000318 -0.000000306 14 6 0.000000693 0.000001017 -0.000003149 15 6 0.000000363 -0.000001060 -0.000001748 16 6 0.000000342 -0.000001883 -0.000000661 17 6 -0.000000103 0.000001337 0.000000085 18 6 0.000000463 -0.000000529 -0.000001312 19 6 0.000000130 -0.000001921 -0.000000868 20 6 -0.000000032 0.000001401 -0.000000057 21 6 -0.000000643 -0.000003109 0.000003641 22 6 0.000000576 -0.000002488 -0.000001765 23 6 0.000000232 -0.000000209 -0.000000535 24 6 0.000000106 0.000000602 -0.000000944 25 6 -0.000001318 -0.000000596 0.000005331 26 6 0.000000203 -0.000000063 -0.000001039 27 6 -0.000000059 0.000002488 -0.000000339 28 6 0.000000077 0.000001103 -0.000000578 29 6 -0.000000219 0.000003712 -0.000000117 30 6 -0.000000118 0.000002988 -0.000000010 31 6 -0.000000188 0.000004196 0.000000197 32 1 0.000000650 -0.000001872 -0.000002467 33 1 -0.000000302 -0.000001693 0.000001681 34 1 -0.000000041 -0.000003290 0.000000841 35 1 0.000000528 0.000002276 -0.000002685 36 1 0.000000712 0.000001322 -0.000003328 37 1 0.000001053 0.000000724 -0.000004570 38 1 -0.000000558 0.000001448 0.000001934 39 1 -0.000000268 0.000002582 0.000000440 40 1 0.000000432 -0.000003178 -0.000001132 41 1 -0.000000166 0.000002689 0.000000150 42 1 -0.000000583 -0.000004480 0.000003255 43 1 0.000000585 -0.000003422 -0.000001669 44 1 -0.000001521 0.000000312 0.000006398 45 1 0.000000386 -0.000001527 -0.000001293 46 1 -0.000000045 0.000003041 -0.000000470 47 1 0.000000106 0.000000577 -0.000000627 48 1 -0.000000317 0.000005176 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006398 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000056 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 4.87D-11 DEPred=-2.01D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.14987585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.246760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570527 2.601827 2 9 0 -3.556453 -0.945737 1.733665 3 9 0 -6.924680 -0.955651 -1.506373 4 8 0 -0.782364 0.315523 -1.214393 5 7 0 -2.183172 1.986171 0.810078 6 7 0 1.563171 -1.044162 0.236820 7 7 0 -1.974603 2.727561 -0.298813 8 7 0 -3.796946 3.457352 0.804315 9 7 0 8.658682 0.774924 -1.744823 10 6 0 -1.502783 -0.184672 -0.115633 11 6 0 -0.864160 -1.546711 0.272607 12 6 0 -1.375807 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773680 -2.474268 -0.935782 15 6 0 0.491470 -1.365355 0.888597 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407585 -0.220055 -1.795906 18 6 0 2.655852 -0.935382 1.065371 19 6 0 -5.260859 -0.963142 0.138704 20 6 0 -4.734914 -0.405274 -2.157407 21 6 0 -3.278541 2.424611 1.443611 22 6 0 2.396176 -1.184080 2.385804 23 6 0 -5.638406 -0.773934 -1.178595 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967383 3.596913 -0.254063 26 6 0 5.120589 -0.540812 1.252534 27 6 0 4.028767 -0.250217 -0.875015 28 6 0 6.331270 -0.193811 0.685541 29 6 0 5.234887 0.097462 -1.453339 30 6 0 6.394905 0.127988 -0.674322 31 6 0 7.643791 0.485082 -1.264960 32 1 0 -1.519391 -1.987158 1.024921 33 1 0 -0.332457 1.112520 1.137365 34 1 0 -1.699279 0.378660 1.995712 35 1 0 -0.097715 -2.051156 -1.674373 36 1 0 -1.754218 -2.608795 -1.389360 37 1 0 -0.395102 -3.448638 -0.632378 38 1 0 -1.020614 1.253139 -1.304488 39 1 0 -2.679145 0.062792 -2.540890 40 1 0 -5.972220 -1.247799 0.898241 41 1 0 -5.068749 -0.268264 -3.174899 42 1 0 -3.646952 1.972271 2.349076 43 1 0 3.070681 -1.162190 3.224201 44 1 0 -3.088482 4.355629 -1.008815 45 1 0 5.089032 -0.794188 2.302656 46 1 0 3.126080 -0.275572 -1.466774 47 1 0 7.228951 -0.172735 1.286090 48 1 0 5.285578 0.346221 -2.503459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942353 3.366750 6.041702 2.975199 0.000000 6 N 2.557714 5.334865 8.665458 3.075109 4.852486 7 N 5.854594 4.486239 6.287091 2.842120 1.350110 8 N 7.009121 4.506520 5.881887 4.799372 2.183729 9 N 9.329629 12.816789 15.680973 9.467089 11.204483 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545012 2.882659 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148034 6.361334 2.803683 4.993017 15 C 1.743805 4.156429 7.804038 2.978350 4.288659 16 C 5.208522 1.352435 3.580241 3.719489 3.281721 17 C 6.196509 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310849 5.658339 19 C 6.518452 2.334353 2.339794 4.850028 4.315246 20 C 7.350032 4.101380 2.349859 4.126920 4.586542 21 C 5.786255 3.394203 5.781255 4.212378 1.339189 22 C 1.710787 5.992986 10.103443 5.031237 5.788249 23 C 7.460362 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621286 11.064230 5.107896 6.655865 25 C 6.973553 4.993369 6.160707 4.057593 2.083716 26 C 4.694502 8.699800 12.364148 6.454758 7.741210 27 C 4.962210 8.051368 10.994282 4.856153 6.813894 28 C 6.065377 9.971510 13.457529 7.380579 8.789968 29 C 6.276752 9.409194 12.205201 6.025941 7.982348 30 C 6.749415 10.294699 13.389470 7.200003 8.901668 31 C 8.172471 11.682656 14.641527 8.428012 10.155208 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240591 3.871194 7.397572 2.523566 2.072566 34 H 3.183503 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979914 6.916343 2.506291 5.178961 36 H 4.821515 3.970781 5.429572 3.086544 5.112264 37 H 3.909498 4.675128 7.043737 3.828527 5.900426 38 H 5.132745 4.527242 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895428 40 H 6.936101 2.573928 2.602825 5.817371 4.982291 41 H 8.297628 5.180735 2.588621 4.749472 5.411938 42 H 5.647374 2.983570 5.846427 4.863023 2.123997 43 H 2.443171 6.796136 11.060209 6.060587 6.583551 44 H 7.927258 5.987042 6.570667 4.656490 3.121264 45 H 4.424298 8.665514 12.604128 6.933570 7.927366 46 H 4.889408 7.439636 10.073820 3.960937 6.203845 47 H 6.763424 10.822329 14.447701 8.406663 9.668274 48 H 7.096959 9.889585 12.319880 6.203431 8.333738 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907360 12.993698 0.000000 10 C 3.203595 2.955888 4.401571 10.335882 0.000000 11 C 2.479067 4.452978 5.824482 10.007225 1.553615 12 C 3.571668 2.419928 3.593915 10.417838 1.543447 13 C 4.634496 3.282765 4.147014 11.753336 1.526402 14 C 2.980113 5.376521 6.881293 10.009058 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073999 4.243046 12.870075 2.558147 17 C 5.433189 3.603216 4.520627 12.107329 2.540244 18 C 1.375602 6.059642 7.810432 6.845167 4.387776 19 C 6.825216 4.961067 4.703918 14.153521 3.846275 20 C 6.768041 4.570377 4.956961 13.451822 3.829383 21 C 6.077080 2.197287 1.320604 12.465347 3.520357 22 C 2.309027 6.450722 7.899288 7.753629 4.738975 23 C 7.344327 5.143728 5.022618 14.391883 4.310510 24 C 2.447714 6.828960 8.740598 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056177 4.057660 26 C 3.733665 7.964339 9.783079 4.820105 6.772575 27 C 2.818810 6.726040 8.820883 4.821162 5.583816 28 C 4.864073 8.859508 10.766886 3.501709 7.874919 29 C 4.200172 7.760612 9.897468 3.502326 6.874973 30 C 5.054678 8.771970 10.823347 2.586346 7.923596 31 C 6.447315 9.923490 12.000281 1.159432 9.242799 32 H 3.318514 4.918137 5.905811 10.903842 2.133095 33 H 3.009263 2.714334 4.196646 9.447834 2.149971 34 H 3.970101 3.295146 3.911263 11.019800 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808495 36 H 4.012183 5.451107 6.766320 10.954652 2.749904 37 H 3.220535 6.383692 7.831304 10.052215 3.485320 38 H 3.785389 2.023709 4.124758 9.701101 1.926957 39 H 5.190209 3.553067 4.895193 11.388028 2.706832 40 H 7.567104 5.763451 5.184504 15.004683 4.704684 41 H 7.498280 5.178859 5.597486 13.841088 4.699171 42 H 6.380116 3.221573 2.148081 13.023913 3.914672 43 H 3.348277 7.279882 8.623243 7.724594 5.746878 44 H 7.235138 2.096529 2.143890 12.302806 4.891477 45 H 4.094125 8.310554 9.963996 5.620195 7.047813 46 H 2.436319 6.033234 8.186626 5.638310 4.822885 47 H 5.827643 9.779011 11.618091 3.482617 8.843538 48 H 4.826863 7.952451 10.154444 3.483841 7.215636 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870410 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124947 21 C 4.792899 2.523498 3.431474 5.994569 5.374464 22 C 3.902165 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535101 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155765 26 C 6.147301 6.638944 8.275040 6.577947 4.716044 27 C 5.190247 5.836538 7.009388 5.292786 4.106864 28 C 7.333148 7.781363 9.375352 7.636064 5.959615 29 C 6.548326 7.106704 8.274701 6.556260 5.488580 30 C 7.509682 7.990243 9.379749 7.630774 6.286759 31 C 8.881302 9.318956 10.677019 8.928601 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647362 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756039 6.230385 5.513554 43 H 4.933837 5.327193 7.129319 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010412 45 H 6.334658 6.777505 8.535797 6.905182 4.843901 46 H 4.534673 5.273678 6.173912 4.508253 3.698185 47 H 8.271240 8.664143 10.352615 8.618345 6.853758 48 H 7.007783 7.566679 8.529086 6.864938 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183943 6.830053 4.136331 4.805892 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712983 1.466531 9.227947 9.081437 25 C 4.524545 4.140084 7.341892 5.119413 4.771203 26 C 9.088656 9.062319 2.503127 10.449566 10.429622 27 C 8.083587 7.493216 2.473751 9.371928 8.858367 28 C 10.279473 10.050053 3.768673 11.630492 11.427488 29 C 9.398902 8.655085 3.749946 10.668653 10.007267 30 C 10.423438 9.872583 4.258851 11.734922 11.240853 31 C 11.765845 11.086570 5.685745 13.061302 12.442729 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623406 5.440114 5.704458 34 H 2.948088 4.201563 4.643210 4.234827 5.203655 35 H 4.563082 3.784567 4.041445 5.579344 4.944276 36 H 3.389067 2.933425 5.317399 4.164094 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891038 4.997438 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348695 4.695153 7.058873 4.013364 5.210065 43 H 7.541533 8.249668 2.209993 8.886758 9.511148 44 H 5.392501 4.653839 8.080496 5.858783 5.166836 45 H 9.207575 9.450944 2.733345 10.575040 10.795987 46 H 7.326639 6.542186 2.658613 8.566858 7.892339 47 H 11.205721 11.074152 4.641507 12.567283 12.451740 48 H 9.739358 8.740274 4.614599 10.950926 10.054588 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886250 2.532456 9.735846 0.000000 25 C 2.086434 7.654708 5.205134 8.112645 0.000000 26 C 8.909300 3.020020 11.032711 1.398886 9.209012 27 C 8.119573 3.764359 9.686107 1.398585 8.008252 28 C 9.988957 4.399601 12.127847 2.417355 10.085504 29 C 9.289047 4.943648 10.911614 2.417915 8.997870 30 C 10.165415 5.203435 12.077596 2.792526 9.993123 31 C 11.419083 6.606939 13.342014 4.219440 11.104162 32 H 4.767978 4.222393 4.826353 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650579 3.879577 34 H 2.642877 4.400804 5.188585 5.927310 4.126346 35 H 6.314425 4.843175 5.707570 4.821367 6.492531 36 H 5.973647 5.788562 4.300936 6.341786 6.424289 37 H 6.864328 4.693493 5.911399 5.330650 7.509963 38 H 3.744680 5.588626 5.044688 5.591310 3.222822 39 H 4.670515 7.182332 3.363508 7.316371 4.219321 40 H 4.586931 8.499821 2.156208 9.956152 5.816192 41 H 5.638001 9.353354 2.136689 9.739547 5.280778 42 H 1.077129 6.817866 4.894077 8.228463 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438342 44 H 3.127194 8.502546 5.730911 8.723074 1.077017 45 H 9.006381 2.722206 11.278185 2.156294 9.524936 46 H 7.535283 4.024985 8.783372 2.139035 7.321005 47 H 10.824898 5.058449 13.115068 3.397051 10.979415 48 H 9.656252 5.881783 11.060897 3.397835 9.150855 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699341 4.992694 6.805578 6.223939 7.036257 34 H 6.921585 6.437939 8.156836 7.749689 8.526883 35 H 6.170787 4.572767 7.095827 5.753439 6.921191 36 H 7.649780 6.266607 8.689792 7.495033 8.626093 37 H 6.513923 5.464374 7.587812 6.704147 7.674517 38 H 6.889920 5.285903 7.752681 6.363100 7.526818 39 H 8.694266 6.918756 9.574094 7.988484 9.264270 40 H 11.120961 10.205849 12.350384 11.529914 12.542390 41 H 11.113013 9.383740 12.036152 10.452867 11.739900 42 H 9.186282 8.616895 10.345249 9.841766 10.648062 43 H 2.911306 4.307342 4.244289 5.305647 5.283323 44 H 9.822306 8.478617 10.597168 9.359918 10.388429 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353764 3.321063 0.000000 34 H 9.896275 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972074 2.479232 4.892860 4.822441 1.768374 38 H 8.698470 4.021747 2.540862 3.480894 3.450641 39 H 10.410059 4.273445 4.487587 4.651953 3.447232 40 H 13.895254 4.515571 6.118432 4.701897 6.463245 41 H 12.877269 5.761165 6.552453 6.205405 5.490124 42 H 11.947965 4.685828 3.632258 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.161000 5.901272 44 H 11.411767 6.843177 4.766500 5.174297 7.101728 45 H 4.570690 6.835719 5.863956 6.895720 6.655755 46 H 4.585742 5.542425 4.546407 5.975024 3.686278 47 H 2.666960 8.938336 7.671304 8.973344 8.122367 48 H 2.667270 8.012599 6.738333 8.308539 5.951020 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386701 0.000000 40 H 4.987682 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208423 6.989267 4.556681 5.338027 4.228551 43 H 6.830613 5.666807 6.563653 8.233915 9.337638 44 H 7.101287 8.264538 3.740180 4.576380 6.584164 45 H 7.984602 6.762859 7.384498 9.194505 11.159277 46 H 5.409920 4.812825 4.422484 5.913446 9.450798 47 H 9.684511 8.516939 8.763535 10.624106 13.250552 48 H 7.715703 7.083221 6.482907 7.969852 11.868045 41 42 43 44 45 41 H 0.000000 42 H 6.128279 0.000000 43 H 10.392204 7.464402 0.000000 44 H 5.476656 4.155445 9.289782 0.000000 45 H 11.552520 9.163672 2.249091 10.215586 0.000000 46 H 8.370959 8.092434 4.774349 7.763925 4.281442 47 H 13.082163 11.136259 4.693240 11.498787 2.449258 48 H 10.394253 10.294719 6.323540 9.403946 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259132079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860923195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000707 -0.000003336 -0.000001969 2 9 0.000000353 -0.000003516 -0.000000965 3 9 0.000000231 -0.000000191 -0.000000669 4 8 -0.000000354 0.000001474 0.000000616 5 7 -0.000000882 -0.000001734 0.000003086 6 7 0.000000265 0.000000193 -0.000001485 7 7 -0.000000643 -0.000000300 0.000003856 8 7 -0.000001194 -0.000002638 0.000005499 9 7 -0.000000405 0.000005169 0.000000580 10 6 0.000000068 -0.000000282 -0.000000001 11 6 0.000000459 -0.000000704 -0.000001885 12 6 -0.000000258 -0.000001911 0.000001331 13 6 0.000000054 -0.000000289 -0.000000083 14 6 0.000000722 0.000001038 -0.000003249 15 6 0.000000584 -0.000001053 -0.000001789 16 6 0.000000152 -0.000001903 -0.000000621 17 6 -0.000000070 0.000001358 0.000000067 18 6 0.000000230 -0.000000674 -0.000001349 19 6 0.000000456 -0.000001893 -0.000000756 20 6 -0.000000072 0.000001420 -0.000000113 21 6 -0.000000804 -0.000002989 0.000003730 22 6 0.000000461 -0.000002491 -0.000001535 23 6 0.000000037 -0.000000245 -0.000000516 24 6 0.000000272 0.000000639 -0.000000909 25 6 -0.000001137 -0.000000664 0.000005206 26 6 0.000000268 -0.000000039 -0.000000885 27 6 0.000000037 0.000002527 -0.000000648 28 6 0.000000084 0.000001137 -0.000000579 29 6 -0.000000105 0.000003673 -0.000000074 30 6 -0.000000116 0.000003019 -0.000000270 31 6 -0.000000396 0.000004236 0.000000344 32 1 0.000000727 -0.000001936 -0.000002491 33 1 -0.000000328 -0.000001649 0.000001689 34 1 0.000000010 -0.000003290 0.000000707 35 1 0.000000507 0.000002239 -0.000002647 36 1 0.000000728 0.000001335 -0.000003299 37 1 0.000001039 0.000000744 -0.000004550 38 1 -0.000000506 0.000001455 0.000001916 39 1 -0.000000192 0.000002630 0.000000382 40 1 0.000000443 -0.000003181 -0.000001174 41 1 -0.000000171 0.000002702 0.000000100 42 1 -0.000000433 -0.000004339 0.000002933 43 1 0.000000560 -0.000003422 -0.000001673 44 1 -0.000001522 0.000000435 0.000006245 45 1 0.000000390 -0.000001475 -0.000001325 46 1 -0.000000047 0.000003006 -0.000000450 47 1 0.000000119 0.000000599 -0.000000589 48 1 -0.000000327 0.000005117 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000058 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= 2.32D-11 DEPred=-2.25D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.55710718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00001 0.00001 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.458912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570492 2.601822 2 9 0 -3.556458 -0.945766 1.733655 3 9 0 -6.924671 -0.955660 -1.506397 4 8 0 -0.782368 0.315560 -1.214377 5 7 0 -2.183200 1.986168 0.810109 6 7 0 1.563179 -1.044154 0.236812 7 7 0 -1.974632 2.727574 -0.298771 8 7 0 -3.796995 3.457325 0.804352 9 7 0 8.658714 0.774843 -1.744836 10 6 0 -1.502787 -0.184656 -0.115626 11 6 0 -0.864154 -1.546695 0.272598 12 6 0 -1.375825 0.813213 1.055001 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773668 -2.474238 -0.935801 15 6 0 0.491476 -1.365337 0.888589 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407583 -0.220028 -1.795905 18 6 0 2.655858 -0.935367 1.065364 19 6 0 -5.260856 -0.963162 0.138686 20 6 0 -4.734908 -0.405253 -2.157414 21 6 0 -3.278581 2.424584 1.443639 22 6 0 2.396178 -1.184049 2.385799 23 6 0 -5.638401 -0.773936 -1.178612 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967426 3.596911 -0.254018 26 6 0 5.120585 -0.540738 1.252546 27 6 0 4.028798 -0.250309 -0.875044 28 6 0 6.331271 -0.193756 0.685552 29 6 0 5.234924 0.097349 -1.453370 30 6 0 6.394927 0.127948 -0.674334 31 6 0 7.643818 0.485020 -1.264972 32 1 0 -1.519381 -1.987156 1.024908 33 1 0 -0.332478 1.112533 1.137393 34 1 0 -1.699295 0.378646 1.995725 35 1 0 -0.097706 -2.051113 -1.674388 36 1 0 -1.754206 -2.608766 -1.389380 37 1 0 -0.395083 -3.448608 -0.632409 38 1 0 -1.020623 1.253175 -1.304460 39 1 0 -2.679142 0.062837 -2.540882 40 1 0 -5.972219 -1.247837 0.898216 41 1 0 -5.068741 -0.268229 -3.174905 42 1 0 -3.646993 1.972227 2.349096 43 1 0 3.070682 -1.162157 3.224197 44 1 0 -3.088529 4.355635 -1.008762 45 1 0 5.089013 -0.794035 2.302686 46 1 0 3.126124 -0.275720 -1.466819 47 1 0 7.228940 -0.172622 1.286117 48 1 0 5.285630 0.346035 -2.503506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522096 4.239977 6.279264 0.000000 5 N 4.942330 3.366750 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075120 4.852513 7 N 5.854568 4.486240 6.287087 2.842120 1.350110 8 N 7.009099 4.506514 5.881866 4.799368 2.183728 9 N 9.329629 12.816818 15.680988 9.467120 11.204560 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823167 14 C 3.953966 4.148029 6.361329 2.803685 4.993015 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196502 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248167 9.919724 4.310851 5.658358 19 C 6.518451 2.334352 2.339793 4.850027 4.315243 20 C 7.350028 4.101380 2.349859 4.126919 4.586535 21 C 5.786235 3.394199 5.781240 4.212375 1.339189 22 C 1.710787 5.992992 10.103444 5.031228 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621302 11.064236 5.107909 6.655903 25 C 6.973528 4.993367 6.160694 4.057590 2.083715 26 C 4.694501 8.699804 12.364147 6.454751 7.741207 27 C 4.962213 8.051403 10.994300 4.856200 6.813993 28 C 6.065377 9.971520 13.457531 7.380582 8.789983 29 C 6.276755 9.409230 12.205220 6.025989 7.982452 30 C 6.749416 10.294723 13.389482 7.200028 8.901731 31 C 8.172471 11.682683 14.641541 8.428042 10.155279 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240566 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979911 6.916335 2.506294 5.178962 36 H 4.821523 3.970772 5.429564 3.086547 5.112260 37 H 3.909518 4.675122 7.043732 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389898 4.478686 4.486872 2.328355 3.895421 40 H 6.936102 2.573927 2.602825 5.817371 4.982289 41 H 8.297624 5.180735 2.588622 4.749471 5.411930 42 H 5.647357 2.983563 5.846411 4.863019 2.123997 43 H 2.443170 6.796141 11.060210 6.060576 6.583544 44 H 7.927234 5.987041 6.570653 4.656486 3.121263 45 H 4.424295 8.665506 12.604120 6.933545 7.927320 46 H 4.889414 7.439683 10.073846 3.961016 6.203988 47 H 6.763422 10.822332 14.447699 8.406655 9.668265 48 H 7.096962 9.889632 12.319907 6.203499 8.333878 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022598 2.251759 0.000000 9 N 7.588300 10.907444 12.993797 0.000000 10 C 3.203607 2.955887 4.401565 10.335911 0.000000 11 C 2.479067 4.452977 5.824478 10.007227 1.553616 12 C 3.571693 2.419927 3.593914 10.417895 1.543447 13 C 4.634504 3.282762 4.147002 11.753360 1.526402 14 C 2.980104 5.376521 6.881285 10.009041 2.538993 15 C 1.294806 4.923763 6.454158 8.844155 2.525775 16 C 5.503393 4.073998 4.243035 12.870099 2.558148 17 C 5.433194 3.603209 4.520609 12.107349 2.540244 18 C 1.375602 6.059657 7.810454 6.845168 4.387782 19 C 6.825222 4.961065 4.703903 14.153542 3.846275 20 C 6.768044 4.570370 4.956939 13.451839 3.829383 21 C 6.077106 2.197288 1.320604 12.465433 3.520353 22 C 2.309027 6.450713 7.899286 7.753629 4.738970 23 C 7.344331 5.143724 5.022598 14.391901 4.310510 24 C 2.447715 6.828995 8.740641 5.378871 5.501715 25 C 6.504366 1.320374 1.351967 12.056274 4.057656 26 C 3.733668 7.964331 9.783078 4.820105 6.772573 27 C 2.818810 6.726148 8.820996 4.821161 5.583857 28 C 4.864076 8.859520 10.766906 3.501709 7.874923 29 C 4.200173 7.760727 9.897591 3.502326 6.875015 30 C 5.054680 8.772036 10.823425 2.586345 7.923620 31 C 6.447316 9.923567 12.000371 1.159432 9.242826 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009296 2.714332 4.196647 9.447900 2.149972 34 H 3.970123 3.295145 3.911263 11.019851 2.194021 35 H 2.724920 5.315169 7.083204 9.201407 2.808496 36 H 4.012176 5.451105 6.766307 10.954637 2.749904 37 H 3.220519 6.383692 7.831296 10.052178 3.485320 38 H 3.785403 2.023709 4.124755 9.701150 1.926958 39 H 5.190212 3.553058 4.895175 11.388047 2.706831 40 H 7.567111 5.763451 5.184492 15.004704 4.704684 41 H 7.498282 5.178851 5.597462 13.841102 4.699171 42 H 6.380141 3.221573 2.148080 13.023995 3.914667 43 H 3.348277 7.279871 8.623240 7.724595 5.746872 44 H 7.235161 2.096529 2.143890 12.302910 4.891474 45 H 4.094130 8.310499 9.963945 5.620194 7.047794 46 H 2.436317 6.033393 8.186783 5.638310 4.822948 47 H 5.827646 9.778996 11.618083 3.482617 8.843533 48 H 4.826863 7.952610 10.154612 3.483841 7.215692 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394554 5.859306 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994562 5.374468 22 C 3.902165 4.470804 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535132 6.990658 5.288239 3.573483 25 C 5.581915 3.463481 3.999212 6.491244 6.155767 26 C 6.147304 6.638942 8.275038 6.577956 4.716045 27 C 5.190249 5.836617 7.009420 5.292753 4.106865 28 C 7.333151 7.781375 9.375356 7.636068 5.959617 29 C 6.548328 7.106784 8.274734 6.556227 5.488582 30 C 7.509684 7.990292 9.379769 7.630759 6.286761 31 C 8.881304 9.319009 10.677042 8.928585 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010414 45 H 6.334662 6.777469 8.535782 6.905209 4.843904 46 H 4.534673 5.273793 6.173960 4.508196 3.698186 47 H 8.271243 8.664137 10.352612 8.618358 6.853760 48 H 7.007784 7.566784 8.529131 6.864891 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742692 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183928 6.830075 4.136320 4.805876 22 C 6.629361 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712990 1.466531 9.227957 9.081443 25 C 4.524539 4.140070 7.341910 5.119405 4.771187 26 C 9.088657 9.062315 2.503128 10.449567 10.429618 27 C 8.083617 7.493241 2.473753 9.371952 8.858388 28 C 10.279479 10.050054 3.768673 11.630497 11.427489 29 C 9.398934 8.655113 3.749947 10.668680 10.007290 30 C 10.423458 9.872599 4.258852 11.734939 11.240866 31 C 11.765868 11.086588 5.685746 13.061321 12.442745 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623429 5.440114 5.704456 34 H 2.948088 4.201561 4.643228 4.234827 5.203654 35 H 4.563076 3.784564 4.041441 5.579336 4.944271 36 H 3.389058 2.933425 5.317396 4.164084 3.785490 37 H 4.564711 4.566465 4.301983 5.517951 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348683 4.695139 7.058896 4.013349 5.210048 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392495 4.653825 8.080513 5.858775 5.166819 45 H 9.207565 9.450930 2.733346 10.575032 10.795975 46 H 7.326682 6.542226 2.658615 8.566893 7.892371 47 H 11.205721 11.074147 4.641507 12.567282 12.451735 48 H 9.739400 8.740314 4.614599 10.950962 10.054621 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886291 2.532457 9.735854 0.000000 25 C 2.086434 7.654702 5.205121 8.112685 0.000000 26 C 8.909301 3.020017 11.032710 1.398887 9.209006 27 C 8.119676 3.764362 9.686128 1.398585 8.008366 28 C 9.988976 4.399599 12.127850 2.417356 10.085520 29 C 9.289157 4.943650 10.911637 2.417915 8.997996 30 C 10.165485 5.203435 12.077610 2.792527 9.993198 31 C 11.419162 6.606939 13.342030 4.219440 11.104251 32 H 4.767973 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778673 6.088962 4.650618 3.879576 34 H 2.642878 4.400804 5.188585 5.927339 4.126345 35 H 6.314421 4.843178 5.707563 4.821359 6.492528 36 H 5.973636 5.788565 4.300929 6.341779 6.424280 37 H 6.864322 4.693501 5.911395 5.330633 7.509958 38 H 3.744678 5.588614 5.044689 5.591329 3.222820 39 H 4.670501 7.182325 3.363508 7.316375 4.219305 40 H 4.586921 8.499826 2.156208 9.956163 5.816185 41 H 5.637984 9.353351 2.136689 9.739550 5.280759 42 H 1.077129 6.817870 4.894061 8.228504 3.142866 43 H 7.506547 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502538 5.730898 8.723114 1.077017 45 H 9.006336 2.722201 11.278176 2.156295 9.524881 46 H 7.535426 4.024990 8.783403 2.139035 7.321169 47 H 10.824892 5.058446 13.115065 3.397051 10.979402 48 H 9.656399 5.881786 11.060928 3.397835 9.151029 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060036 7.490504 8.366442 33 H 5.699339 4.992792 6.805593 6.224036 7.036316 34 H 6.921586 6.438008 8.156849 7.749760 8.526927 35 H 6.170797 4.572732 7.095832 5.753406 6.921177 36 H 7.649789 6.266578 8.689795 7.495005 8.626080 37 H 6.513936 5.464313 7.587814 6.704087 7.674487 38 H 6.889909 5.285974 7.752683 6.363174 7.526857 39 H 8.694259 6.918781 9.574092 7.988511 9.264284 40 H 11.120964 10.205873 12.350391 11.529941 12.542407 41 H 11.113008 9.383757 12.036151 10.452887 11.739910 42 H 9.186286 8.616990 10.345270 9.841868 10.648129 43 H 2.911301 4.307346 4.244285 5.305651 5.283324 44 H 9.822298 8.478735 10.597183 9.360051 10.388509 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353827 3.321063 0.000000 34 H 9.896323 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972040 2.479231 4.892865 4.822441 1.768374 38 H 8.698515 4.021748 2.540860 3.480893 3.450644 39 H 10.410076 4.273450 4.487583 4.651950 3.447232 40 H 13.895273 4.515574 6.118433 4.701898 6.463238 41 H 12.877281 5.761171 6.552450 6.205403 5.490119 42 H 11.948041 4.685821 3.632259 2.541240 6.706200 43 H 6.616600 5.156178 4.594613 5.160998 5.901276 44 H 11.411861 6.843174 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863913 6.895690 6.655781 46 H 4.585742 5.542420 4.546548 5.975121 3.686215 47 H 2.666959 8.938338 7.671297 8.973340 8.122380 48 H 2.667270 8.012594 6.738458 8.308630 5.950972 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790587 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987670 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989259 4.556679 5.338014 4.228538 43 H 6.830616 5.666816 6.563638 8.233907 9.337643 44 H 7.101279 8.264533 3.740178 4.576364 6.584157 45 H 7.984626 6.762903 7.384459 9.194488 11.159270 46 H 5.409872 4.812729 4.422600 5.913488 9.450832 47 H 9.684524 8.516958 8.763520 10.624098 13.250553 48 H 7.715661 7.083137 6.483013 7.969893 11.868079 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392200 7.464404 0.000000 44 H 5.476636 4.155445 9.289772 0.000000 45 H 11.552508 9.163633 2.249079 10.215526 0.000000 46 H 8.370987 8.092564 4.774356 7.764096 4.281443 47 H 13.082157 11.136257 4.693234 11.498772 2.449256 48 H 10.394282 10.294854 6.323545 9.404132 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898410 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250741605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852532612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000611 -0.000003311 -0.000002172 2 9 0.000000441 -0.000003560 -0.000000851 3 9 0.000000111 -0.000000200 -0.000000702 4 8 -0.000000079 0.000001338 0.000000637 5 7 -0.000000347 -0.000001907 0.000002929 6 7 0.000000387 0.000000173 -0.000001317 7 7 -0.000001266 -0.000000181 0.000004160 8 7 -0.000001010 -0.000002045 0.000004759 9 7 -0.000000408 0.000005247 0.000000599 10 6 -0.000000030 -0.000000393 -0.000000027 11 6 0.000000525 -0.000000606 -0.000001957 12 6 -0.000000185 -0.000001883 0.000001368 13 6 0.000000066 -0.000000319 -0.000000315 14 6 0.000000692 0.000001011 -0.000003146 15 6 0.000000362 -0.000001080 -0.000001743 16 6 0.000000353 -0.000001887 -0.000000652 17 6 -0.000000108 0.000001335 0.000000083 18 6 0.000000471 -0.000000518 -0.000001311 19 6 0.000000119 -0.000001922 -0.000000868 20 6 -0.000000030 0.000001400 -0.000000055 21 6 -0.000000636 -0.000003111 0.000003663 22 6 0.000000587 -0.000002499 -0.000001782 23 6 0.000000242 -0.000000201 -0.000000545 24 6 0.000000100 0.000000602 -0.000000940 25 6 -0.000001291 -0.000000569 0.000005356 26 6 0.000000193 -0.000000068 -0.000001046 27 6 -0.000000062 0.000002488 -0.000000326 28 6 0.000000071 0.000001100 -0.000000572 29 6 -0.000000227 0.000003712 -0.000000120 30 6 -0.000000122 0.000002987 -0.000000004 31 6 -0.000000167 0.000004197 0.000000185 32 1 0.000000645 -0.000001867 -0.000002465 33 1 -0.000000302 -0.000001690 0.000001681 34 1 -0.000000041 -0.000003297 0.000000848 35 1 0.000000530 0.000002279 -0.000002687 36 1 0.000000710 0.000001321 -0.000003329 37 1 0.000001054 0.000000723 -0.000004570 38 1 -0.000000558 0.000001446 0.000001937 39 1 -0.000000274 0.000002577 0.000000443 40 1 0.000000430 -0.000003178 -0.000001128 41 1 -0.000000166 0.000002687 0.000000155 42 1 -0.000000590 -0.000004485 0.000003267 43 1 0.000000587 -0.000003420 -0.000001670 44 1 -0.000001521 0.000000306 0.000006403 45 1 0.000000386 -0.000001529 -0.000001293 46 1 -0.000000045 0.000003042 -0.000000471 47 1 0.000000110 0.000000577 -0.000000627 48 1 -0.000000316 0.000005179 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006403 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000061 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= -9.09D-13 DEPred=-2.46D-11 R= 3.70D-02 Trust test= 3.70D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.09777848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Quartic linear search produced a step of -0.47950. Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 -0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 -0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 -0.00000 0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 -0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 -0.00000 0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 -0.00000 1.94778 A17 1.85406 0.00000 -0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 0.00000 1.90201 A23 1.88110 -0.00000 -0.00000 0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 0.00000 1.90719 A27 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 -0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 -0.00000 0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 -0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 0.00000 2.11757 A38 2.17888 0.00000 -0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 -0.00000 0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 0.00000 2.15987 A42 2.12918 0.00000 -0.00000 0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 -0.00000 0.00000 1.99991 A46 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 0.00000 2.20853 A48 2.04413 -0.00000 -0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 -0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 -0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 -0.00000 0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 0.00000 2.10783 A59 2.25107 -0.00000 -0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 0.00000 2.06741 A61 2.08348 -0.00000 -0.00000 0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 0.00000 2.12465 A64 2.08363 0.00000 -0.00000 0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 0.00000 2.07491 A66 2.00416 -0.00000 -0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 -0.00000 0.00000 -0.00000 2.15595 A69 2.10849 0.00000 -0.00000 0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A72 2.10858 0.00000 -0.00000 0.00000 -0.00000 2.10858 A73 2.07303 0.00000 -0.00000 0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 -0.00000 0.00000 2.10158 A75 2.09063 -0.00000 -0.00000 0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 -0.00000 0.00000 2.10029 A77 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 -0.00000 0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 0.00000 2.10088 A80 2.09185 -0.00000 -0.00000 0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 -0.00000 0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 -0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 -0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 -0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 -0.00000 0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 -0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 -0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 -0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 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-3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 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=-1.930259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570511 2.601824 2 9 0 -3.556455 -0.945751 1.733660 3 9 0 -6.924676 -0.955655 -1.506384 4 8 0 -0.782367 0.315541 -1.214385 5 7 0 -2.183186 1.986169 0.810093 6 7 0 1.563175 -1.044158 0.236815 7 7 0 -1.974618 2.727568 -0.298792 8 7 0 -3.796969 3.457339 0.804335 9 7 0 8.658699 0.774884 -1.744828 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546704 0.272602 12 6 0 -1.375816 0.813211 1.054990 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773674 -2.474253 -0.935793 15 6 0 0.491473 -1.365347 0.888593 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407585 -0.220041 -1.795905 18 6 0 2.655855 -0.935375 1.065367 19 6 0 -5.260858 -0.963152 0.138695 20 6 0 -4.734912 -0.405263 -2.157411 21 6 0 -3.278560 2.424598 1.443625 22 6 0 2.396177 -1.184066 2.385801 23 6 0 -5.638404 -0.773934 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967404 3.596912 -0.254040 26 6 0 5.120586 -0.540772 1.252541 27 6 0 4.028783 -0.250266 -0.875030 28 6 0 6.331269 -0.193780 0.685547 29 6 0 5.234907 0.097403 -1.453355 30 6 0 6.394916 0.127969 -0.674327 31 6 0 7.643804 0.485052 -1.264965 32 1 0 -1.519386 -1.987157 1.024913 33 1 0 -0.332467 1.112526 1.137379 34 1 0 -1.699286 0.378653 1.995718 35 1 0 -0.097710 -2.051134 -1.674381 36 1 0 -1.754212 -2.608780 -1.389371 37 1 0 -0.395093 -3.448623 -0.632395 38 1 0 -1.020619 1.253157 -1.304475 39 1 0 -2.679144 0.062815 -2.540887 40 1 0 -5.972219 -1.247818 0.898230 41 1 0 -5.068746 -0.268246 -3.174902 42 1 0 -3.646971 1.972249 2.349087 43 1 0 3.070682 -1.162176 3.224198 44 1 0 -3.088505 4.355632 -1.008788 45 1 0 5.089021 -0.794106 2.302672 46 1 0 3.126103 -0.275651 -1.466798 47 1 0 7.228945 -0.172673 1.286105 48 1 0 5.285606 0.346124 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522104 4.239976 6.279265 0.000000 5 N 4.942342 3.366750 6.041699 2.975198 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852499 7 N 5.854581 4.486239 6.287089 2.842120 1.350110 8 N 7.009110 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816804 15.680982 9.467105 11.204521 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545001 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953960 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978350 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248161 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786245 3.394201 5.781248 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031233 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621293 11.064233 5.107903 6.655883 25 C 6.973541 4.993368 6.160701 4.057591 2.083716 26 C 4.694502 8.699801 12.364147 6.454754 7.741207 27 C 4.962212 8.051385 10.994292 4.856178 6.813944 28 C 6.065377 9.971514 13.457530 7.380581 8.789974 29 C 6.276754 9.409212 12.205212 6.025966 7.982401 30 C 6.749415 10.294711 13.389477 7.200016 8.901699 31 C 8.172471 11.682670 14.641535 8.428028 10.155243 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240579 3.871196 7.397572 2.523566 2.072565 34 H 3.183493 2.296039 6.430380 3.339085 2.055231 35 H 4.384614 4.979913 6.916340 2.506292 5.178961 36 H 4.821519 3.970777 5.429568 3.086545 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647365 2.983567 5.846420 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060582 6.583548 44 H 7.927246 5.987041 6.570660 4.656488 3.121263 45 H 4.424296 8.665509 12.604124 6.933557 7.927340 46 H 4.889411 7.439661 10.073834 3.960979 6.203919 47 H 6.763423 10.822329 14.447700 8.406659 9.668267 48 H 7.096961 9.889609 12.319895 6.203466 8.333810 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907402 12.993747 0.000000 10 C 3.203601 2.955887 4.401568 10.335897 0.000000 11 C 2.479067 4.452977 5.824480 10.007226 1.553615 12 C 3.571680 2.419928 3.593915 10.417866 1.543447 13 C 4.634500 3.282763 4.147008 11.753348 1.526402 14 C 2.980108 5.376521 6.881289 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870087 2.558148 17 C 5.433192 3.603213 4.520618 12.107340 2.540244 18 C 1.375602 6.059650 7.810443 6.845167 4.387779 19 C 6.825219 4.961066 4.703911 14.153532 3.846275 20 C 6.768043 4.570373 4.956951 13.451831 3.829383 21 C 6.077092 2.197288 1.320604 12.465389 3.520355 22 C 2.309027 6.450718 7.899287 7.753629 4.738973 23 C 7.344329 5.143725 5.022608 14.391893 4.310510 24 C 2.447715 6.828977 8.740619 5.378871 5.501708 25 C 6.504354 1.320374 1.351967 12.056225 4.057658 26 C 3.733667 7.964333 9.783076 4.820105 6.772574 27 C 2.818810 6.726096 8.820941 4.821161 5.583837 28 C 4.864075 8.859512 10.766894 3.501709 7.874921 29 C 4.200172 7.760671 9.897530 3.502326 6.874995 30 C 5.054679 8.772003 10.823386 2.586346 7.923608 31 C 6.447316 9.923528 12.000325 1.159432 9.242813 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009279 2.714333 4.196646 9.447866 2.149971 34 H 3.970111 3.295145 3.911263 11.019825 2.194021 35 H 2.724925 5.315168 7.083207 9.201415 2.808496 36 H 4.012180 5.451105 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831300 10.052197 3.485320 38 H 3.785396 2.023709 4.124756 9.701126 1.926958 39 H 5.190211 3.553063 4.895185 11.388039 2.706831 40 H 7.567108 5.763451 5.184499 15.004694 4.704684 41 H 7.498282 5.178855 5.597475 13.841097 4.699171 42 H 6.380128 3.221573 2.148081 13.023953 3.914670 43 H 3.348277 7.279877 8.623241 7.724595 5.746876 44 H 7.235150 2.096529 2.143890 12.302858 4.891475 45 H 4.094128 8.310524 9.963967 5.620195 7.047802 46 H 2.436318 6.033317 8.186708 5.638310 4.822918 47 H 5.827644 9.779001 11.618084 3.482617 8.843535 48 H 4.826863 7.952533 10.154531 3.483841 7.215665 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870411 18 C 3.659602 4.394545 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710689 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535116 6.990653 5.288244 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638941 8.275038 6.577952 4.716045 27 C 5.190248 5.836579 7.009405 5.292769 4.106865 28 C 7.333150 7.781368 9.375354 7.636067 5.959616 29 C 6.548327 7.106745 8.274718 6.556243 5.488581 30 C 7.509683 7.990267 9.379760 7.630767 6.286760 31 C 8.881303 9.318982 10.677031 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230382 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211872 7.010413 45 H 6.334660 6.777485 8.535789 6.905197 4.843903 46 H 4.534673 5.273738 6.173937 4.508223 3.698186 47 H 8.271242 8.664138 10.352613 8.618353 6.853759 48 H 7.007783 7.566732 8.529110 6.864914 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183936 6.830064 4.136326 4.805885 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524542 4.140077 7.341901 5.119409 4.771196 26 C 9.088656 9.062317 2.503127 10.449566 10.429620 27 C 8.083603 7.493230 2.473752 9.371941 8.858378 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398919 8.655101 3.749947 10.668667 10.007279 30 C 10.423448 9.872592 4.258851 11.734931 11.240860 31 C 11.765857 11.086580 5.685746 13.061311 12.442738 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623417 5.440114 5.704457 34 H 2.948088 4.201562 4.643218 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579341 4.944274 36 H 3.389063 2.933425 5.317398 4.164090 3.785491 37 H 4.564714 4.566465 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348690 4.695147 7.058883 4.013357 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653832 8.080504 5.858779 5.166828 45 H 9.207569 9.450937 2.733346 10.575035 10.795981 46 H 7.326661 6.542208 2.658614 8.566877 7.892357 47 H 11.205720 11.074150 4.641507 12.567282 12.451737 48 H 9.739380 8.740296 4.614599 10.950945 10.054607 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886270 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205128 8.112665 0.000000 26 C 8.909298 3.020019 11.032710 1.398887 9.209007 27 C 8.119625 3.764360 9.686118 1.398585 8.008311 28 C 9.988964 4.399600 12.127849 2.417355 10.085510 29 C 9.289103 4.943649 10.911627 2.417915 8.997934 30 C 10.165449 5.203435 12.077604 2.792527 9.993160 31 C 11.419122 6.606939 13.342022 4.219440 11.104206 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088963 4.650598 3.879576 34 H 2.642878 4.400804 5.188585 5.927324 4.126346 35 H 6.314423 4.843177 5.707567 4.821364 6.492529 36 H 5.973642 5.788564 4.300933 6.341783 6.424284 37 H 6.864325 4.693497 5.911397 5.330642 7.509961 38 H 3.744679 5.588621 5.044689 5.591320 3.222821 39 H 4.670509 7.182329 3.363508 7.316374 4.219314 40 H 4.586926 8.499823 2.156208 9.956157 5.816188 41 H 5.637993 9.353353 2.136689 9.739549 5.280769 42 H 1.077129 6.817867 4.894070 8.228483 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438338 44 H 3.127194 8.502542 5.730905 8.723094 1.077017 45 H 9.006355 2.722203 11.278180 2.156294 9.524905 46 H 7.535357 4.024988 8.783389 2.139035 7.321090 47 H 10.824892 5.058448 13.115066 3.397051 10.979406 48 H 9.656327 5.881784 11.060914 3.397835 9.150945 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699338 4.992744 6.805584 6.223988 7.036286 34 H 6.921584 6.437974 8.156841 7.749725 8.526904 35 H 6.170793 4.572749 7.095830 5.753422 6.921184 36 H 7.649785 6.266592 8.689794 7.495019 8.626087 37 H 6.513931 5.464343 7.587814 6.704116 7.674502 38 H 6.889914 5.285940 7.752682 6.363138 7.526838 39 H 8.694263 6.918770 9.574093 7.988499 9.264278 40 H 11.120962 10.205862 12.350387 11.529928 12.542399 41 H 11.113011 9.383750 12.036152 10.452879 11.739906 42 H 9.186281 8.616943 10.345257 9.841817 10.648094 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822300 8.478678 10.597174 9.359986 10.388469 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353795 3.321063 0.000000 34 H 9.896298 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894948 2.504063 4.717409 4.515152 1.770931 37 H 8.972057 2.479232 4.892862 4.822441 1.768374 38 H 8.698493 4.021748 2.540861 3.480893 3.450642 39 H 10.410068 4.273447 4.487585 4.651952 3.447232 40 H 13.895264 4.515573 6.118433 4.701898 6.463242 41 H 12.877276 5.761168 6.552452 6.205404 5.490122 42 H 11.948002 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594617 5.160999 5.901274 44 H 11.411814 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863932 6.895702 6.655769 46 H 4.585742 5.542423 4.546480 5.975074 3.686245 47 H 2.666959 8.938337 7.671298 8.973339 8.122375 48 H 2.667270 8.012596 6.738397 8.308585 5.950995 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052688 4.603197 2.386700 0.000000 40 H 4.987677 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208417 6.989264 4.556680 5.338021 4.228545 43 H 6.830614 5.666811 6.563646 8.233912 9.337640 44 H 7.101283 8.264535 3.740179 4.576372 6.584161 45 H 7.984615 6.762883 7.384477 9.194497 11.159272 46 H 5.409895 4.812775 4.422545 5.913469 9.450817 47 H 9.684519 8.516950 8.763526 10.624102 13.250552 48 H 7.715681 7.083178 6.482962 7.969874 11.868063 41 42 43 44 45 41 H 0.000000 42 H 6.128272 0.000000 43 H 10.392202 7.464403 0.000000 44 H 5.476646 4.155445 9.289777 0.000000 45 H 11.552514 9.163648 2.249084 10.215553 0.000000 46 H 8.370975 8.092501 4.774353 7.764014 4.281442 47 H 13.082160 11.136255 4.693237 11.498777 2.449257 48 H 10.394270 10.294788 6.323543 9.404042 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254730538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856521608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000675 -0.000003330 -0.000002053 2 9 0.000000399 -0.000003533 -0.000000928 3 9 0.000000186 -0.000000192 -0.000000686 4 8 -0.000000216 0.000001393 0.000000617 5 7 -0.000000764 -0.000001786 0.000003106 6 7 0.000000298 0.000000166 -0.000001422 7 7 -0.000000839 -0.000000238 0.000003956 8 7 -0.000001116 -0.000002462 0.000005293 9 7 -0.000000440 0.000005188 0.000000605 10 6 0.000000030 -0.000000331 -0.000000005 11 6 0.000000474 -0.000000673 -0.000001942 12 6 -0.000000203 -0.000001927 0.000001349 13 6 0.000000058 -0.000000312 -0.000000147 14 6 0.000000713 0.000001032 -0.000003200 15 6 0.000000515 -0.000001044 -0.000001776 16 6 0.000000216 -0.000001898 -0.000000648 17 6 -0.000000078 0.000001353 0.000000066 18 6 0.000000306 -0.000000607 -0.000001360 19 6 0.000000327 -0.000001903 -0.000000815 20 6 -0.000000071 0.000001411 -0.000000099 21 6 -0.000000731 -0.000003023 0.000003664 22 6 0.000000498 -0.000002491 -0.000001595 23 6 0.000000116 -0.000000238 -0.000000490 24 6 0.000000227 0.000000635 -0.000000936 25 6 -0.000001210 -0.000000607 0.000005219 26 6 0.000000228 -0.000000057 -0.000000936 27 6 -0.000000011 0.000002512 -0.000000511 28 6 0.000000069 0.000001123 -0.000000551 29 6 -0.000000173 0.000003679 -0.000000101 30 6 -0.000000151 0.000003001 -0.000000163 31 6 -0.000000210 0.000004244 0.000000235 32 1 0.000000686 -0.000001900 -0.000002475 33 1 -0.000000311 -0.000001670 0.000001683 34 1 -0.000000014 -0.000003281 0.000000763 35 1 0.000000512 0.000002254 -0.000002659 36 1 0.000000722 0.000001328 -0.000003312 37 1 0.000001045 0.000000737 -0.000004560 38 1 -0.000000537 0.000001460 0.000001924 39 1 -0.000000221 0.000002613 0.000000402 40 1 0.000000444 -0.000003179 -0.000001162 41 1 -0.000000168 0.000002699 0.000000120 42 1 -0.000000483 -0.000004380 0.000003030 43 1 0.000000576 -0.000003420 -0.000001669 44 1 -0.000001525 0.000000399 0.000006296 45 1 0.000000387 -0.000001490 -0.000001313 46 1 -0.000000045 0.000003012 -0.000000457 47 1 0.000000128 0.000000599 -0.000000598 48 1 -0.000000318 0.000005135 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000023 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= 5.91D-12 DEPred=-1.93D-11 R=-3.06D-01 Trust test=-3.06D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.55102451D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.055669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570494 2.601822 2 9 0 -3.556458 -0.945766 1.733654 3 9 0 -6.924672 -0.955659 -1.506395 4 8 0 -0.782368 0.315558 -1.214378 5 7 0 -2.183199 1.986168 0.810108 6 7 0 1.563179 -1.044154 0.236811 7 7 0 -1.974631 2.727574 -0.298772 8 7 0 -3.796990 3.457328 0.804353 9 7 0 8.658713 0.774847 -1.744835 10 6 0 -1.502787 -0.184657 -0.115627 11 6 0 -0.864154 -1.546697 0.272598 12 6 0 -1.375824 0.813212 1.054999 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773669 -2.474240 -0.935801 15 6 0 0.491475 -1.365338 0.888589 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407583 -0.220029 -1.795905 18 6 0 2.655858 -0.935367 1.065364 19 6 0 -5.260857 -0.963162 0.138687 20 6 0 -4.734909 -0.405253 -2.157414 21 6 0 -3.278577 2.424586 1.443639 22 6 0 2.396178 -1.184051 2.385799 23 6 0 -5.638401 -0.773936 -1.178611 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967422 3.596913 -0.254018 26 6 0 5.120584 -0.540738 1.252546 27 6 0 4.028797 -0.250308 -0.875044 28 6 0 6.331270 -0.193755 0.685552 29 6 0 5.234923 0.097351 -1.453369 30 6 0 6.394926 0.127950 -0.674333 31 6 0 7.643817 0.485023 -1.264971 32 1 0 -1.519382 -1.987156 1.024908 33 1 0 -0.332477 1.112531 1.137392 34 1 0 -1.699294 0.378646 1.995724 35 1 0 -0.097707 -2.051115 -1.674388 36 1 0 -1.754207 -2.608768 -1.389380 37 1 0 -0.395084 -3.448610 -0.632409 38 1 0 -1.020623 1.253173 -1.304461 39 1 0 -2.679142 0.062836 -2.540883 40 1 0 -5.972219 -1.247836 0.898217 41 1 0 -5.068742 -0.268230 -3.174905 42 1 0 -3.646990 1.972230 2.349096 43 1 0 3.070682 -1.162159 3.224197 44 1 0 -3.088525 4.355637 -1.008762 45 1 0 5.089012 -0.794035 2.302686 46 1 0 3.126123 -0.275719 -1.466818 47 1 0 7.228939 -0.172621 1.286117 48 1 0 5.285629 0.346038 -2.503506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942330 3.366751 6.041697 2.975199 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852511 7 N 5.854569 4.486241 6.287088 2.842120 1.350110 8 N 7.009099 4.506517 5.881871 4.799369 2.183728 9 N 9.329629 12.816817 15.680989 9.467119 11.204556 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953965 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288663 16 C 5.208518 1.352435 3.580241 3.719489 3.281720 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919723 4.310850 5.658356 19 C 6.518451 2.334352 2.339793 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786235 3.394201 5.781243 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031227 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064235 5.107907 6.655900 25 C 6.973529 4.993369 6.160697 4.057591 2.083716 26 C 4.694501 8.699803 12.364147 6.454750 7.741205 27 C 4.962213 8.051401 10.994300 4.856198 6.813990 28 C 6.065376 9.971519 13.457531 7.380581 8.789980 29 C 6.276755 9.409229 12.205220 6.025987 7.982449 30 C 6.749416 10.294722 13.389482 7.200027 8.901728 31 C 8.172472 11.682682 14.641541 8.428040 10.155275 32 H 2.789562 2.395098 6.057116 3.295463 4.034117 33 H 3.240566 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916336 2.506294 5.178962 36 H 4.821523 3.970771 5.429565 3.086547 5.112261 37 H 3.909517 4.675122 7.043733 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936102 2.573928 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749471 5.411931 42 H 5.647357 2.983566 5.846414 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060576 6.583544 44 H 7.927234 5.987043 6.570657 4.656488 3.121263 45 H 4.424295 8.665504 12.604120 6.933544 7.927318 46 H 4.889414 7.439682 10.073846 3.961014 6.203984 47 H 6.763422 10.822330 14.447699 8.406654 9.668262 48 H 7.096962 9.889630 12.319907 6.203497 8.333874 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588300 10.907440 12.993791 0.000000 10 C 3.203606 2.955887 4.401567 10.335910 0.000000 11 C 2.479067 4.452978 5.824479 10.007228 1.553616 12 C 3.571691 2.419928 3.593915 10.417892 1.543447 13 C 4.634504 3.282763 4.147005 11.753359 1.526402 14 C 2.980104 5.376521 6.881287 10.009042 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525775 16 C 5.503392 4.073999 4.243039 12.870098 2.558148 17 C 5.433194 3.603210 4.520612 12.107349 2.540244 18 C 1.375602 6.059656 7.810451 6.845168 4.387782 19 C 6.825221 4.961066 4.703907 14.153542 3.846275 20 C 6.768044 4.570371 4.956944 13.451839 3.829383 21 C 6.077104 2.197288 1.320604 12.465428 3.520354 22 C 2.309027 6.450713 7.899285 7.753629 4.738970 23 C 7.344331 5.143725 5.022603 14.391901 4.310510 24 C 2.447715 6.828993 8.740637 5.378871 5.501714 25 C 6.504365 1.320374 1.351967 12.056269 4.057657 26 C 3.733668 7.964328 9.783075 4.820105 6.772572 27 C 2.818810 6.726144 8.820992 4.821161 5.583856 28 C 4.864076 8.859517 10.766902 3.501709 7.874923 29 C 4.200173 7.760724 9.897586 3.502326 6.875014 30 C 5.054680 8.772033 10.823420 2.586346 7.923619 31 C 6.447317 9.923563 12.000365 1.159432 9.242825 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009294 2.714332 4.196647 9.447897 2.149971 34 H 3.970122 3.295145 3.911263 11.019849 2.194021 35 H 2.724921 5.315169 7.083205 9.201408 2.808496 36 H 4.012177 5.451106 6.766310 10.954638 2.749904 37 H 3.220519 6.383692 7.831298 10.052180 3.485320 38 H 3.785402 2.023709 4.124756 9.701148 1.926958 39 H 5.190212 3.553059 4.895178 11.388047 2.706831 40 H 7.567110 5.763452 5.184496 15.004704 4.704684 41 H 7.498282 5.178852 5.597466 13.841103 4.699171 42 H 6.380139 3.221573 2.148080 13.023990 3.914668 43 H 3.348277 7.279870 8.623238 7.724595 5.746872 44 H 7.235160 2.096529 2.143890 12.302905 4.891475 45 H 4.094130 8.310497 9.963942 5.620194 7.047793 46 H 2.436317 6.033389 8.186779 5.638310 4.822947 47 H 5.827646 9.778993 11.618079 3.482617 8.843533 48 H 4.826863 7.952606 10.154607 3.483841 7.215691 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374468 22 C 3.902165 4.470803 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535130 6.990658 5.288240 3.573483 25 C 5.581915 3.463482 3.999215 6.491246 6.155767 26 C 6.147304 6.638940 8.275037 6.577957 4.716045 27 C 5.190249 5.836615 7.009419 5.292754 4.106865 28 C 7.333151 7.781373 9.375355 7.636069 5.959617 29 C 6.548328 7.106782 8.274734 6.556228 5.488582 30 C 7.509685 7.990289 9.379769 7.630760 6.286761 31 C 8.881305 9.319007 10.677041 8.928586 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756031 6.230379 5.513559 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781296 7.211872 7.010414 45 H 6.334662 6.777468 8.535782 6.905209 4.843904 46 H 4.534674 5.273790 6.173959 4.508198 3.698186 47 H 8.271244 8.664135 10.352611 8.618359 6.853760 48 H 7.007784 7.566781 8.529131 6.864893 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183931 6.830073 4.136323 4.805879 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712990 1.466531 9.227956 9.081443 25 C 4.524541 4.140073 7.341908 5.119408 4.771191 26 C 9.088656 9.062315 2.503127 10.449567 10.429618 27 C 8.083617 7.493241 2.473753 9.371952 8.858388 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398933 8.655113 3.749947 10.668680 10.007290 30 C 10.423458 9.872598 4.258852 11.734939 11.240866 31 C 11.765867 11.086588 5.685746 13.061320 12.442745 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704457 34 H 2.948088 4.201561 4.643227 4.234827 5.203654 35 H 4.563076 3.784564 4.041442 5.579336 4.944271 36 H 3.389058 2.933426 5.317396 4.164084 3.785490 37 H 4.564712 4.566466 4.301984 5.517951 5.515591 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695141 7.058893 4.013353 5.210051 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392497 4.653827 8.080511 5.858778 5.166823 45 H 9.207564 9.450930 2.733346 10.575031 10.795975 46 H 7.326681 6.542226 2.658615 8.566893 7.892371 47 H 11.205720 11.074147 4.641507 12.567281 12.451735 48 H 9.739399 8.740314 4.614599 10.950961 10.054621 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761881 8.799299 0.000000 24 C 7.886288 2.532456 9.735853 0.000000 25 C 2.086434 7.654701 5.205124 8.112682 0.000000 26 C 8.909297 3.020017 11.032710 1.398887 9.209003 27 C 8.119672 3.764362 9.686128 1.398585 8.008363 28 C 9.988972 4.399599 12.127850 2.417356 10.085516 29 C 9.289153 4.943650 10.911637 2.417915 8.997991 30 C 10.165481 5.203435 12.077610 2.792527 9.993194 31 C 11.419158 6.606939 13.342030 4.219440 11.104246 32 H 4.767974 4.222394 4.826357 5.677431 5.908833 33 H 3.239565 3.778672 6.088962 4.650615 3.879576 34 H 2.642878 4.400804 5.188585 5.927337 4.126346 35 H 6.314422 4.843179 5.707563 4.821360 6.492529 36 H 5.973638 5.788565 4.300930 6.341780 6.424283 37 H 6.864323 4.693501 5.911395 5.330634 7.509960 38 H 3.744679 5.588614 5.044689 5.591328 3.222821 39 H 4.670503 7.182325 3.363508 7.316376 4.219308 40 H 4.586924 8.499825 2.156208 9.956162 5.816188 41 H 5.637987 9.353351 2.136689 9.739550 5.280763 42 H 1.077129 6.817868 4.894065 8.228501 3.142867 43 H 7.506545 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502537 5.730902 8.723111 1.077017 45 H 9.006333 2.722201 11.278175 2.156295 9.524878 46 H 7.535423 4.024990 8.783403 2.139035 7.321165 47 H 10.824888 5.058446 13.115065 3.397051 10.979399 48 H 9.656394 5.881786 11.060928 3.397835 9.151024 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699336 4.992789 6.805591 6.224032 7.036313 34 H 6.921584 6.438006 8.156847 7.749758 8.526925 35 H 6.170798 4.572734 7.095833 5.753408 6.921179 36 H 7.649789 6.266579 8.689796 7.495006 8.626081 37 H 6.513937 5.464315 7.587815 6.704088 7.674489 38 H 6.889908 5.285972 7.752682 6.363172 7.526855 39 H 8.694259 6.918781 9.574093 7.988511 9.264284 40 H 11.120963 10.205873 12.350390 11.529940 12.542407 41 H 11.113008 9.383758 12.036151 10.452887 11.739910 42 H 9.186282 8.616987 10.345266 9.841864 10.648124 43 H 2.911300 4.307346 4.244285 5.305650 5.283324 44 H 9.822295 8.478731 10.597179 9.360046 10.388504 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353824 3.321063 0.000000 34 H 9.896321 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515151 1.770931 37 H 8.972042 2.479231 4.892864 4.822441 1.768374 38 H 8.698513 4.021748 2.540861 3.480893 3.450643 39 H 10.410076 4.273450 4.487584 4.651950 3.447232 40 H 13.895273 4.515573 6.118433 4.701898 6.463238 41 H 12.877282 5.761171 6.552451 6.205403 5.490120 42 H 11.948037 4.685823 3.632259 2.541240 6.706201 43 H 6.616600 5.156178 4.594612 5.160998 5.901276 44 H 11.411856 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863911 6.895688 6.655781 46 H 4.585742 5.542421 4.546544 5.975119 3.686217 47 H 2.666959 8.938338 7.671294 8.973338 8.122381 48 H 2.667270 8.012594 6.738454 8.308628 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052692 4.603200 2.386698 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208411 6.989261 4.556680 5.338016 4.228542 43 H 6.830616 5.666815 6.563638 8.233908 9.337643 44 H 7.101282 8.264534 3.740179 4.576367 6.584160 45 H 7.984626 6.762903 7.384458 9.194488 11.159269 46 H 5.409873 4.812731 4.422598 5.913488 9.450832 47 H 9.684524 8.516959 8.763519 10.624098 13.250552 48 H 7.715662 7.083139 6.483010 7.969893 11.868079 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392200 7.464403 0.000000 44 H 5.476639 4.155445 9.289770 0.000000 45 H 11.552508 9.163629 2.249078 10.215524 0.000000 46 H 8.370987 8.092560 4.774356 7.764092 4.281443 47 H 13.082157 11.136253 4.693234 11.498768 2.449256 48 H 10.394282 10.294850 6.323545 9.404127 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250238122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852029171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1325 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 2.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000627 -0.000003311 -0.000002125 2 9 0.000000420 -0.000003549 -0.000000872 3 9 0.000000135 -0.000000200 -0.000000694 4 8 -0.000000173 0.000001390 0.000000617 5 7 -0.000000444 -0.000001865 0.000002921 6 7 0.000000377 0.000000193 -0.000001352 7 7 -0.000001128 -0.000000211 0.000004077 8 7 -0.000001067 -0.000002163 0.000004901 9 7 -0.000000401 0.000005224 0.000000591 10 6 -0.000000012 -0.000000369 -0.000000007 11 6 0.000000517 -0.000000641 -0.000001940 12 6 -0.000000215 -0.000001882 0.000001366 13 6 0.000000077 -0.000000301 -0.000000281 14 6 0.000000695 0.000001022 -0.000003170 15 6 0.000000408 -0.000001085 -0.000001743 16 6 0.000000324 -0.000001886 -0.000000636 17 6 -0.000000099 0.000001336 0.000000086 18 6 0.000000421 -0.000000564 -0.000001317 19 6 0.000000186 -0.000001919 -0.000000838 20 6 -0.000000029 0.000001405 -0.000000065 21 6 -0.000000685 -0.000003080 0.000003695 22 6 0.000000565 -0.000002497 -0.000001733 23 6 0.000000200 -0.000000204 -0.000000554 24 6 0.000000129 0.000000608 -0.000000925 25 6 -0.000001230 -0.000000628 0.000005361 26 6 0.000000210 -0.000000058 -0.000001020 27 6 -0.000000039 0.000002492 -0.000000387 28 6 0.000000073 0.000001107 -0.000000573 29 6 -0.000000191 0.000003706 -0.000000113 30 6 -0.000000124 0.000002990 -0.000000057 31 6 -0.000000234 0.000004214 0.000000227 32 1 0.000000663 -0.000001890 -0.000002467 33 1 -0.000000312 -0.000001679 0.000001678 34 1 -0.000000030 -0.000003292 0.000000817 35 1 0.000000523 0.000002270 -0.000002676 36 1 0.000000713 0.000001324 -0.000003322 37 1 0.000001051 0.000000727 -0.000004564 38 1 -0.000000540 0.000001451 0.000001922 39 1 -0.000000253 0.000002590 0.000000429 40 1 0.000000432 -0.000003179 -0.000001135 41 1 -0.000000167 0.000002690 0.000000144 42 1 -0.000000563 -0.000004458 0.000003207 43 1 0.000000574 -0.000003421 -0.000001675 44 1 -0.000001521 0.000000329 0.000006369 45 1 0.000000390 -0.000001519 -0.000001303 46 1 -0.000000048 0.000003037 -0.000000471 47 1 0.000000110 0.000000580 -0.000000623 48 1 -0.000000317 0.000005168 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006369 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000035 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -3.77D-11 DEPred=-5.06D-12 R= 7.47D+00 Trust test= 7.47D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.89599940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 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-0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.129331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570519 2.601824 2 9 0 -3.556454 -0.945745 1.733662 3 9 0 -6.924678 -0.955653 -1.506378 4 8 0 -0.782365 0.315533 -1.214389 5 7 0 -2.183179 1.986170 0.810086 6 7 0 1.563173 -1.044160 0.236817 7 7 0 -1.974611 2.727564 -0.298802 8 7 0 -3.796957 3.457345 0.804327 9 7 0 8.658691 0.774902 -1.744825 10 6 0 -1.502784 -0.184668 -0.115632 11 6 0 -0.864159 -1.546707 0.272604 12 6 0 -1.375812 0.813210 1.054985 13 6 0 -2.968340 -0.395542 -0.486549 14 6 0 -0.773677 -2.474260 -0.935788 15 6 0 0.491471 -1.365351 0.888594 16 6 0 -3.929329 -0.768451 0.445791 17 6 0 -3.407585 -0.220047 -1.795905 18 6 0 2.655853 -0.935378 1.065369 19 6 0 -5.260858 -0.963147 0.138700 20 6 0 -4.734913 -0.405268 -2.157409 21 6 0 -3.278550 2.424604 1.443619 22 6 0 2.396176 -1.184072 2.385802 23 6 0 -5.638405 -0.773934 -1.178599 24 6 0 3.952381 -0.572936 0.483679 25 6 0 -2.967394 3.596913 -0.254050 26 6 0 5.120587 -0.540789 1.252538 27 6 0 4.028776 -0.250245 -0.875024 28 6 0 6.331269 -0.193792 0.685545 29 6 0 5.234898 0.097429 -1.453348 30 6 0 6.394911 0.127978 -0.674325 31 6 0 7.643798 0.485066 -1.264962 32 1 0 -1.519389 -1.987158 1.024916 33 1 0 -0.332462 1.112523 1.137372 34 1 0 -1.699282 0.378656 1.995715 35 1 0 -0.097713 -2.051144 -1.674378 36 1 0 -1.754215 -2.608787 -1.389367 37 1 0 -0.395097 -3.448630 -0.632388 38 1 0 -1.020617 1.253148 -1.304482 39 1 0 -2.679145 0.062805 -2.540889 40 1 0 -5.972220 -1.247809 0.898235 41 1 0 -5.068748 -0.268254 -3.174900 42 1 0 -3.646962 1.972259 2.349083 43 1 0 3.070681 -1.162182 3.224199 44 1 0 -3.088494 4.355631 -1.008799 45 1 0 5.089025 -0.794140 2.302666 46 1 0 3.126093 -0.275618 -1.466788 47 1 0 7.228947 -0.172698 1.286100 48 1 0 5.285594 0.346165 -2.503473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522107 4.239976 6.279265 0.000000 5 N 4.942346 3.366750 6.041700 2.975199 0.000000 6 N 2.557714 5.334868 8.665459 3.075112 4.852493 7 N 5.854587 4.486239 6.287089 2.842120 1.350110 8 N 7.009114 4.506519 5.881883 4.799371 2.183729 9 N 9.329629 12.816797 15.680978 9.467098 11.204503 10 C 3.788363 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545005 2.882660 6.362341 2.397900 1.444871 13 C 4.969669 2.361766 4.123880 2.411196 2.823170 14 C 3.953958 4.148032 6.361333 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196507 3.606473 3.604841 2.741676 3.627362 18 C 2.533882 6.248158 9.919721 4.310849 5.658343 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350030 4.101380 2.349859 4.126920 4.586540 21 C 5.786249 3.394203 5.781252 4.212378 1.339189 22 C 1.710787 5.992987 10.103443 5.031235 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621289 11.064231 5.107900 6.655874 25 C 6.973546 4.993369 6.160704 4.057593 2.083716 26 C 4.694502 8.699799 12.364147 6.454755 7.741207 27 C 4.962211 8.051377 10.994288 4.856167 6.813922 28 C 6.065377 9.971512 13.457529 7.380580 8.789970 29 C 6.276753 9.409204 12.205207 6.025955 7.982377 30 C 6.749415 10.294705 13.389474 7.200010 8.901684 31 C 8.172471 11.682663 14.641532 8.428021 10.155226 32 H 2.789560 2.395098 6.057112 3.295463 4.034118 33 H 3.240584 3.871195 7.397572 2.523566 2.072565 34 H 3.183497 2.296039 6.430380 3.339085 2.055231 35 H 4.384613 4.979913 6.916341 2.506292 5.178961 36 H 4.821517 3.970779 5.429570 3.086545 5.112263 37 H 3.909503 4.675126 7.043736 3.828528 5.900426 38 H 5.132740 4.527242 6.306941 0.971598 2.521957 39 H 6.389904 4.478686 4.486872 2.328356 3.895426 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297626 5.180735 2.588621 4.749472 5.411936 42 H 5.647369 2.983569 5.846424 4.863023 2.123997 43 H 2.443171 6.796136 11.060209 6.060584 6.583549 44 H 7.927251 5.987042 6.570664 4.656489 3.121264 45 H 4.424297 8.665510 12.604125 6.933562 7.927350 46 H 4.889410 7.439650 10.073828 3.960961 6.203887 47 H 6.763423 10.822328 14.447701 8.406661 9.668268 48 H 7.096960 9.889598 12.319889 6.203451 8.333778 6 7 8 9 10 6 N 0.000000 7 N 5.198914 0.000000 8 N 7.022579 2.251759 0.000000 9 N 7.588298 10.907383 12.993724 0.000000 10 C 3.203598 2.955887 4.401570 10.335890 0.000000 11 C 2.479067 4.452978 5.824481 10.007226 1.553615 12 C 3.571674 2.419928 3.593915 10.417853 1.543447 13 C 4.634499 3.282764 4.147012 11.753343 1.526402 14 C 2.980111 5.376521 6.881291 10.009054 2.538993 15 C 1.294806 4.923761 6.454155 8.844155 2.525774 16 C 5.503387 4.073999 4.243044 12.870081 2.558147 17 C 5.433191 3.603214 4.520623 12.107335 2.540244 18 C 1.375602 6.059646 7.810437 6.845167 4.387778 19 C 6.825217 4.961066 4.703915 14.153527 3.846275 20 C 6.768042 4.570375 4.956956 13.451828 3.829383 21 C 6.077086 2.197288 1.320604 12.465369 3.520357 22 C 2.309027 6.450719 7.899286 7.753629 4.738974 23 C 7.344328 5.143726 5.022614 14.391889 4.310510 24 C 2.447715 6.828969 8.740608 5.378871 5.501705 25 C 6.504348 1.320374 1.351967 12.056203 4.057659 26 C 3.733666 7.964334 9.783076 4.820105 6.772574 27 C 2.818810 6.726071 8.820915 4.821162 5.583828 28 C 4.864074 8.859509 10.766888 3.501709 7.874919 29 C 4.200172 7.760645 9.897502 3.502326 6.874985 30 C 5.054679 8.771988 10.823367 2.586346 7.923602 31 C 6.447315 9.923511 12.000304 1.159432 9.242807 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009271 2.714333 4.196646 9.447851 2.149971 34 H 3.970106 3.295146 3.911263 11.019813 2.194021 35 H 2.724927 5.315168 7.083208 9.201419 2.808495 36 H 4.012182 5.451106 6.766318 10.954649 2.749904 37 H 3.220531 6.383692 7.831303 10.052205 3.485320 38 H 3.785392 2.023709 4.124758 9.701115 1.926958 39 H 5.190210 3.553064 4.895189 11.388035 2.706831 40 H 7.567106 5.763451 5.184502 15.004689 4.704684 41 H 7.498281 5.178856 5.597480 13.841094 4.699171 42 H 6.380122 3.221573 2.148081 13.023933 3.914672 43 H 3.348277 7.279879 8.623241 7.724594 5.746877 44 H 7.235144 2.096529 2.143890 12.302834 4.891476 45 H 4.094127 8.310535 9.963977 5.620195 7.047806 46 H 2.436318 6.033281 8.186672 5.638310 4.822903 47 H 5.827644 9.779004 11.618084 3.482617 8.843536 48 H 4.826863 7.952497 10.154492 3.483841 7.215653 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536633 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394541 5.859302 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792899 2.523497 3.431472 5.994568 5.374465 22 C 3.902165 4.470806 6.135977 4.769226 2.429485 23 C 5.049415 5.067310 2.784127 5.159036 6.496033 24 C 4.918520 5.535109 6.990650 5.288246 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577950 4.716044 27 C 5.190248 5.836560 7.009398 5.292777 4.106864 28 C 7.333149 7.781364 9.375353 7.636066 5.959616 29 C 6.548327 7.106726 8.274711 6.556251 5.488581 30 C 7.509683 7.990256 9.379755 7.630770 6.286760 31 C 8.881303 9.318970 10.677026 8.928597 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735308 39 H 3.714895 3.897704 2.124624 3.555820 4.884034 40 H 5.154905 5.039776 3.415740 5.647360 6.464766 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756037 6.230384 5.513556 43 H 4.933836 5.327191 7.129317 5.814304 3.485492 44 H 6.436401 4.443111 4.781300 7.211874 7.010413 45 H 6.334659 6.777492 8.535792 6.905191 4.843902 46 H 4.534673 5.273711 6.173926 4.508236 3.698185 47 H 8.271241 8.664139 10.352613 8.618350 6.853759 48 H 7.007783 7.566709 8.529100 6.864925 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742691 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183940 6.830058 4.136329 4.805889 22 C 6.629359 7.218010 1.368512 7.983010 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884226 7.712985 1.466531 9.227950 9.081439 25 C 4.524544 4.140081 7.341896 5.119412 4.771200 26 C 9.088655 9.062318 2.503127 10.449566 10.429621 27 C 8.083596 7.493224 2.473752 9.371935 8.858374 28 C 10.279474 10.050053 3.768673 11.630492 11.427488 29 C 9.398911 8.655094 3.749946 10.668661 10.007274 30 C 10.423443 9.872588 4.258851 11.734927 11.240857 31 C 11.765851 11.086576 5.685745 13.061307 12.442735 32 H 2.761964 3.826879 4.305871 3.979016 4.792616 33 H 4.117499 4.453789 3.623412 5.440114 5.704458 34 H 2.948088 4.201562 4.643214 4.234827 5.203655 35 H 4.563080 3.784566 4.041444 5.579342 4.944275 36 H 3.389065 2.933426 5.317399 4.164092 3.785492 37 H 4.564715 4.566465 4.301989 5.517955 5.515591 38 H 3.951066 2.847705 4.891040 4.997438 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348693 4.695151 7.058877 4.013361 5.210062 43 H 7.541533 8.249667 2.209993 8.886758 9.511147 44 H 5.392500 4.653836 8.080500 5.858782 5.166832 45 H 9.207571 9.450940 2.733346 10.575037 10.795983 46 H 7.326652 6.542199 2.658614 8.566869 7.892350 47 H 11.205720 11.074151 4.641507 12.567282 12.451738 48 H 9.739370 8.740287 4.614599 10.950937 10.054599 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761889 8.799299 0.000000 24 C 7.886260 2.532456 9.735849 0.000000 25 C 2.086434 7.654706 5.205131 8.112655 0.000000 26 C 8.909297 3.020019 11.032710 1.398886 9.209008 27 C 8.119602 3.764360 9.686113 1.398585 8.008285 28 C 9.988959 4.399601 12.127848 2.417355 10.085505 29 C 9.289077 4.943649 10.911621 2.417915 8.997905 30 C 10.165433 5.203435 12.077600 2.792527 9.993143 31 C 11.419103 6.606939 13.342019 4.219440 11.104186 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239564 3.778676 6.088963 4.650588 3.879577 34 H 2.642877 4.400803 5.188585 5.927317 4.126346 35 H 6.314424 4.843176 5.707568 4.821366 6.492530 36 H 5.973645 5.788563 4.300935 6.341785 6.424287 37 H 6.864327 4.693496 5.911398 5.330646 7.509962 38 H 3.744680 5.588623 5.044688 5.591316 3.222822 39 H 4.670512 7.182330 3.363508 7.316373 4.219318 40 H 4.586929 8.499821 2.156208 9.956154 5.816190 41 H 5.637997 9.353354 2.136689 9.739548 5.280774 42 H 1.077129 6.817865 4.894074 8.228473 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438339 44 H 3.127194 8.502543 5.730909 8.723084 1.077017 45 H 9.006364 2.722204 11.278181 2.156294 9.524917 46 H 7.535325 4.024987 8.783382 2.139035 7.321053 47 H 10.824892 5.058448 13.115067 3.397051 10.979408 48 H 9.656293 5.881783 11.060907 3.397835 9.150906 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366443 33 H 5.699338 4.992722 6.805580 6.223965 7.036272 34 H 6.921583 6.437958 8.156837 7.749708 8.526894 35 H 6.170791 4.572758 7.095830 5.753430 6.921188 36 H 7.649784 6.266599 8.689794 7.495025 8.626090 37 H 6.513928 5.464357 7.587814 6.704130 7.674509 38 H 6.889916 5.285924 7.752681 6.363121 7.526829 39 H 8.694264 6.918765 9.574094 7.988493 9.264275 40 H 11.120961 10.205856 12.350385 11.529922 12.542394 41 H 11.113012 9.383746 12.036152 10.452875 11.739904 42 H 9.186279 8.616921 10.345251 9.841794 10.648078 43 H 2.911304 4.307343 4.244287 5.305648 5.283324 44 H 9.822301 8.478651 10.597169 9.359956 10.388450 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353780 3.321063 0.000000 34 H 9.896287 2.563569 1.772995 0.000000 35 H 8.156652 3.051466 4.239084 4.683859 0.000000 36 H 9.894951 2.504063 4.717408 4.515153 1.770931 37 H 8.972065 2.479232 4.892861 4.822441 1.768374 38 H 8.698482 4.021748 2.540862 3.480894 3.450641 39 H 10.410065 4.273446 4.487586 4.651952 3.447232 40 H 13.895259 4.515572 6.118432 4.701898 6.463243 41 H 12.877274 5.761167 6.552453 6.205405 5.490123 42 H 11.947984 4.685826 3.632258 2.541239 6.706205 43 H 6.616600 5.156178 4.594618 5.160999 5.901274 44 H 11.411792 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835720 5.863941 6.895708 6.655764 46 H 4.585742 5.542424 4.546448 5.975052 3.686260 47 H 2.666960 8.938336 7.671299 8.973340 8.122372 48 H 2.667270 8.012597 6.738368 8.308564 5.951007 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790585 0.000000 39 H 3.052687 4.603197 2.386700 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208421 6.989266 4.556681 5.338025 4.228549 43 H 6.830614 5.666809 6.563649 8.233913 9.337639 44 H 7.101286 8.264537 3.740180 4.576377 6.584163 45 H 7.984610 6.762874 7.384486 9.194500 11.159273 46 H 5.409906 4.812796 4.422519 5.913460 9.450809 47 H 9.684516 8.516946 8.763529 10.624104 13.250551 48 H 7.715691 7.083197 6.482938 7.969865 11.868055 41 42 43 44 45 41 H 0.000000 42 H 6.128276 0.000000 43 H 10.392203 7.464401 0.000000 44 H 5.476651 4.155445 9.289779 0.000000 45 H 11.552517 9.163656 2.249087 10.215565 0.000000 46 H 8.370969 8.092471 4.774351 7.763976 4.281442 47 H 13.082161 11.136254 4.693238 11.498779 2.449257 48 H 10.394264 10.294757 6.323542 9.404000 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256750328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858541426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000700 -0.000003350 -0.000002000 2 9 0.000000368 -0.000003524 -0.000000941 3 9 0.000000213 -0.000000191 -0.000000673 4 8 -0.000000299 0.000001447 0.000000630 5 7 -0.000000775 -0.000001801 0.000003062 6 7 0.000000282 0.000000174 -0.000001462 7 7 -0.000000746 -0.000000257 0.000003966 8 7 -0.000001136 -0.000002494 0.000005371 9 7 -0.000000401 0.000005186 0.000000579 10 6 0.000000048 -0.000000296 -0.000000005 11 6 0.000000472 -0.000000687 -0.000001891 12 6 -0.000000250 -0.000001900 0.000001328 13 6 0.000000055 -0.000000296 -0.000000125 14 6 0.000000718 0.000001035 -0.000003231 15 6 0.000000538 -0.000001035 -0.000001784 16 6 0.000000174 -0.000001897 -0.000000640 17 6 -0.000000074 0.000001355 0.000000074 18 6 0.000000269 -0.000000649 -0.000001341 19 6 0.000000401 -0.000001896 -0.000000778 20 6 -0.000000067 0.000001416 -0.000000101 21 6 -0.000000767 -0.000003027 0.000003699 22 6 0.000000476 -0.000002477 -0.000001576 23 6 0.000000072 -0.000000244 -0.000000513 24 6 0.000000241 0.000000629 -0.000000922 25 6 -0.000001219 -0.000000656 0.000005189 26 6 0.000000260 -0.000000041 -0.000000914 27 6 0.000000020 0.000002521 -0.000000595 28 6 0.000000092 0.000001129 -0.000000576 29 6 -0.000000134 0.000003682 -0.000000085 30 6 -0.000000115 0.000003013 -0.000000221 31 6 -0.000000363 0.000004223 0.000000323 32 1 0.000000718 -0.000001924 -0.000002492 33 1 -0.000000320 -0.000001659 0.000001691 34 1 0.000000005 -0.000003292 0.000000725 35 1 0.000000512 0.000002245 -0.000002656 36 1 0.000000726 0.000001334 -0.000003303 37 1 0.000001041 0.000000740 -0.000004553 38 1 -0.000000517 0.000001446 0.000001926 39 1 -0.000000208 0.000002620 0.000000393 40 1 0.000000442 -0.000003179 -0.000001169 41 1 -0.000000171 0.000002700 0.000000106 42 1 -0.000000455 -0.000004364 0.000002988 43 1 0.000000565 -0.000003422 -0.000001670 44 1 -0.000001521 0.000000415 0.000006274 45 1 0.000000389 -0.000001486 -0.000001315 46 1 -0.000000043 0.000003014 -0.000000451 47 1 0.000000113 0.000000594 -0.000000598 48 1 -0.000000325 0.000005129 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 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= 1.05D-11 DEPred=-1.13D-11 R=-9.26D-01 Trust test=-9.26D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.70177857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 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3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.866649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570496 2.601822 2 9 0 -3.556457 -0.945763 1.733656 3 9 0 -6.924673 -0.955659 -1.506394 4 8 0 -0.782368 0.315555 -1.214378 5 7 0 -2.183197 1.986168 0.810106 6 7 0 1.563178 -1.044155 0.236812 7 7 0 -1.974629 2.727573 -0.298775 8 7 0 -3.796988 3.457329 0.804349 9 7 0 8.658711 0.774853 -1.744835 10 6 0 -1.502786 -0.184658 -0.115627 11 6 0 -0.864155 -1.546697 0.272599 12 6 0 -1.375823 0.813212 1.054998 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773669 -2.474241 -0.935799 15 6 0 0.491475 -1.365339 0.888590 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407583 -0.220031 -1.795905 18 6 0 2.655857 -0.935369 1.065365 19 6 0 -5.260857 -0.963160 0.138688 20 6 0 -4.734909 -0.405255 -2.157414 21 6 0 -3.278576 2.424588 1.443636 22 6 0 2.396178 -1.184053 2.385800 23 6 0 -5.638401 -0.773936 -1.178610 24 6 0 3.952388 -0.572936 0.483674 25 6 0 -2.967420 3.596912 -0.254022 26 6 0 5.120585 -0.540745 1.252545 27 6 0 4.028795 -0.250300 -0.875041 28 6 0 6.331270 -0.193761 0.685551 29 6 0 5.234920 0.097361 -1.453367 30 6 0 6.394924 0.127953 -0.674332 31 6 0 7.643815 0.485027 -1.264971 32 1 0 -1.519382 -1.987156 1.024909 33 1 0 -0.332476 1.112531 1.137390 34 1 0 -1.699293 0.378648 1.995723 35 1 0 -0.097707 -2.051117 -1.674386 36 1 0 -1.754208 -2.608769 -1.389378 37 1 0 -0.395085 -3.448612 -0.632406 38 1 0 -1.020622 1.253171 -1.304463 39 1 0 -2.679142 0.062832 -2.540883 40 1 0 -5.972219 -1.247833 0.898219 41 1 0 -5.068742 -0.268233 -3.174905 42 1 0 -3.646988 1.972233 2.349094 43 1 0 3.070682 -1.162161 3.224197 44 1 0 -3.088523 4.355635 -1.008767 45 1 0 5.089015 -0.794050 2.302683 46 1 0 3.126119 -0.275706 -1.466814 47 1 0 7.228941 -0.172632 1.286114 48 1 0 5.285625 0.346054 -2.503502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942332 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075118 4.852510 7 N 5.854571 4.486241 6.287088 2.842120 1.350110 8 N 7.009101 4.506516 5.881870 4.799369 2.183728 9 N 9.329629 12.816815 15.680987 9.467117 11.204551 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809190 12 C 3.544992 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919723 4.310851 5.658355 19 C 6.518451 2.334352 2.339793 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586536 21 C 5.786237 3.394200 5.781242 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031228 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621300 11.064235 5.107907 6.655898 25 C 6.973531 4.993368 6.160696 4.057590 2.083716 26 C 4.694501 8.699803 12.364147 6.454751 7.741206 27 C 4.962213 8.051399 10.994298 4.856195 6.813982 28 C 6.065377 9.971519 13.457530 7.380581 8.789980 29 C 6.276755 9.409226 12.205218 6.025984 7.982441 30 C 6.749416 10.294720 13.389481 7.200025 8.901723 31 C 8.172471 11.682680 14.641540 8.428038 10.155271 32 H 2.789562 2.395098 6.057115 3.295463 4.034117 33 H 3.240568 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979911 6.916336 2.506293 5.178961 36 H 4.821522 3.970772 5.429565 3.086547 5.112261 37 H 3.909515 4.675122 7.043733 3.828529 5.900425 38 H 5.132727 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895422 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647359 2.983565 5.846413 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060577 6.583545 44 H 7.927236 5.987042 6.570656 4.656487 3.121263 45 H 4.424295 8.665506 12.604121 6.933547 7.927324 46 H 4.889413 7.439678 10.073843 3.961008 6.203973 47 H 6.763422 10.822331 14.447699 8.406656 9.668265 48 H 7.096962 9.889627 12.319904 6.203491 8.333863 6 7 8 9 10 6 N 0.000000 7 N 5.198929 0.000000 8 N 7.022595 2.251759 0.000000 9 N 7.588299 10.907434 12.993785 0.000000 10 C 3.203605 2.955887 4.401567 10.335908 0.000000 11 C 2.479067 4.452978 5.824479 10.007227 1.553616 12 C 3.571690 2.419927 3.593915 10.417888 1.543447 13 C 4.634503 3.282763 4.147004 11.753357 1.526402 14 C 2.980105 5.376521 6.881286 10.009043 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503392 4.073999 4.243038 12.870096 2.558148 17 C 5.433193 3.603211 4.520612 12.107347 2.540244 18 C 1.375602 6.059655 7.810451 6.845168 4.387781 19 C 6.825221 4.961066 4.703906 14.153540 3.846275 20 C 6.768044 4.570372 4.956943 13.451837 3.829383 21 C 6.077103 2.197288 1.320604 12.465423 3.520354 22 C 2.309027 6.450714 7.899286 7.753629 4.738971 23 C 7.344330 5.143725 5.022602 14.391899 4.310510 24 C 2.447715 6.828991 8.740635 5.378871 5.501713 25 C 6.504363 1.320374 1.351967 12.056262 4.057657 26 C 3.733668 7.964330 9.783077 4.820105 6.772573 27 C 2.818810 6.726136 8.820983 4.821161 5.583852 28 C 4.864076 8.859517 10.766902 3.501709 7.874923 29 C 4.200173 7.760715 9.897577 3.502326 6.875011 30 C 5.054680 8.772028 10.823416 2.586346 7.923617 31 C 6.447316 9.923558 12.000360 1.159432 9.242823 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009292 2.714332 4.196647 9.447893 2.149971 34 H 3.970120 3.295145 3.911263 11.019846 2.194021 35 H 2.724921 5.315169 7.083205 9.201409 2.808496 36 H 4.012177 5.451105 6.766309 10.954639 2.749904 37 H 3.220520 6.383692 7.831298 10.052182 3.485320 38 H 3.785401 2.023709 4.124756 9.701144 1.926958 39 H 5.190212 3.553060 4.895178 11.388045 2.706831 40 H 7.567110 5.763452 5.184495 15.004702 4.704684 41 H 7.498282 5.178852 5.597466 13.841101 4.699171 42 H 6.380138 3.221573 2.148080 13.023985 3.914668 43 H 3.348277 7.279871 8.623239 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302898 4.891474 45 H 4.094129 8.310504 9.963949 5.620194 7.047795 46 H 2.436317 6.033376 8.186767 5.638310 4.822941 47 H 5.827646 9.778996 11.618082 3.482617 8.843533 48 H 4.826863 7.952593 10.154594 3.483841 7.215686 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482840 17 C 3.536634 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394552 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535129 6.990657 5.288240 3.573483 25 C 5.581915 3.463481 3.999214 6.491245 6.155766 26 C 6.147304 6.638941 8.275038 6.577955 4.716045 27 C 5.190248 5.836609 7.009417 5.292756 4.106865 28 C 7.333151 7.781373 9.375355 7.636068 5.959616 29 C 6.548328 7.106776 8.274731 6.556231 5.488581 30 C 7.509684 7.990286 9.379767 7.630761 6.286761 31 C 8.881304 9.319003 10.677039 8.928587 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011096 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884033 40 H 5.154904 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756030 6.230379 5.513559 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334662 6.777472 8.535783 6.905207 4.843904 46 H 4.534673 5.273781 6.173955 4.508202 3.698186 47 H 8.271243 8.664137 10.352612 8.618357 6.853760 48 H 7.007784 7.566772 8.529126 6.864896 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183930 6.830073 4.136322 4.805879 22 C 6.629360 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524541 4.140072 7.341907 5.119407 4.771190 26 C 9.088656 9.062316 2.503127 10.449567 10.429619 27 C 8.083614 7.493239 2.473753 9.371950 8.858386 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398931 8.655110 3.749947 10.668677 10.007287 30 C 10.423456 9.872597 4.258852 11.734937 11.240864 31 C 11.765865 11.086586 5.685746 13.061319 12.442743 32 H 2.761966 3.826882 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623426 5.440114 5.704457 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563077 3.784564 4.041442 5.579337 4.944271 36 H 3.389059 2.933426 5.317397 4.164085 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348685 4.695141 7.058893 4.013352 5.210051 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392497 4.653827 8.080510 5.858777 5.166822 45 H 9.207565 9.450931 2.733346 10.575032 10.795976 46 H 7.326677 6.542222 2.658615 8.566889 7.892368 47 H 11.205720 11.074147 4.641507 12.567282 12.451735 48 H 9.739395 8.740310 4.614599 10.950958 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761880 8.799300 0.000000 24 C 7.886286 2.532457 9.735853 0.000000 25 C 2.086434 7.654702 5.205124 8.112680 0.000000 26 C 8.909299 3.020018 11.032710 1.398887 9.209006 27 C 8.119664 3.764361 9.686126 1.398585 8.008354 28 C 9.988973 4.399600 12.127850 2.417356 10.085516 29 C 9.289145 4.943650 10.911635 2.417915 8.997982 30 C 10.165477 5.203435 12.077608 2.792527 9.993189 31 C 11.419153 6.606939 13.342028 4.219440 11.104240 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778673 6.088962 4.650613 3.879576 34 H 2.642878 4.400804 5.188585 5.927336 4.126346 35 H 6.314422 4.843178 5.707563 4.821361 6.492528 36 H 5.973638 5.788565 4.300930 6.341780 6.424282 37 H 6.864323 4.693500 5.911395 5.330635 7.509959 38 H 3.744679 5.588615 5.044689 5.591327 3.222820 39 H 4.670503 7.182326 3.363508 7.316375 4.219308 40 H 4.586923 8.499825 2.156208 9.956162 5.816187 41 H 5.637987 9.353351 2.136689 9.739550 5.280762 42 H 1.077129 6.817869 4.894064 8.228499 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502539 5.730901 8.723108 1.077017 45 H 9.006340 2.722202 11.278176 2.156295 9.524885 46 H 7.535411 4.024990 8.783400 2.139035 7.321151 47 H 10.824891 5.058446 13.115065 3.397051 10.979402 48 H 9.656383 5.881785 11.060925 3.397835 9.151010 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699338 4.992782 6.805591 6.224025 7.036309 34 H 6.921585 6.438001 8.156847 7.749752 8.526922 35 H 6.170797 4.572736 7.095832 5.753410 6.921179 36 H 7.649788 6.266581 8.689795 7.495008 8.626082 37 H 6.513935 5.464320 7.587814 6.704093 7.674490 38 H 6.889909 5.285966 7.752682 6.363166 7.526852 39 H 8.694260 6.918779 9.574092 7.988508 9.264283 40 H 11.120963 10.205871 12.350390 11.529938 12.542405 41 H 11.113009 9.383756 12.036151 10.452885 11.739909 42 H 9.186284 8.616980 10.345267 9.841857 10.648121 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822297 8.478722 10.597179 9.360036 10.388499 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353820 3.321063 0.000000 34 H 9.896318 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894942 2.504062 4.717410 4.515151 1.770931 37 H 8.972044 2.479231 4.892864 4.822441 1.768374 38 H 8.698510 4.021748 2.540861 3.480893 3.450643 39 H 10.410074 4.273450 4.487584 4.651950 3.447232 40 H 13.895271 4.515573 6.118433 4.701898 6.463238 41 H 12.877280 5.761171 6.552451 6.205403 5.490120 42 H 11.948032 4.685823 3.632259 2.541240 6.706201 43 H 6.616600 5.156178 4.594613 5.160999 5.901276 44 H 11.411849 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863916 6.895692 6.655779 46 H 4.585742 5.542421 4.546533 5.975111 3.686222 47 H 2.666959 8.938338 7.671296 8.973340 8.122380 48 H 2.667270 8.012595 6.738445 8.308620 5.950977 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052691 4.603199 2.386699 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208411 6.989261 4.556679 5.338016 4.228541 43 H 6.830616 5.666815 6.563639 8.233908 9.337643 44 H 7.101281 8.264534 3.740178 4.576366 6.584160 45 H 7.984624 6.762899 7.384462 9.194490 11.159271 46 H 5.409877 4.812738 4.422588 5.913484 9.450829 47 H 9.684523 8.516956 8.763521 10.624098 13.250552 48 H 7.715665 7.083146 6.483001 7.969889 11.868076 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392201 7.464404 0.000000 44 H 5.476639 4.155445 9.289772 0.000000 45 H 11.552509 9.163635 2.249080 10.215531 0.000000 46 H 8.370984 8.092550 4.774355 7.764077 4.281443 47 H 13.082157 11.136256 4.693234 11.498771 2.449256 48 H 10.394279 10.294839 6.323545 9.404112 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251347010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853138045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2807 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2690 1507. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000624 -0.000003303 -0.000002130 2 9 0.000000420 -0.000003549 -0.000000879 3 9 0.000000134 -0.000000199 -0.000000695 4 8 -0.000000143 0.000001370 0.000000627 5 7 -0.000000443 -0.000001856 0.000002944 6 7 0.000000370 0.000000188 -0.000001344 7 7 -0.000001154 -0.000000229 0.000004065 8 7 -0.000001067 -0.000002183 0.000004888 9 7 -0.000000408 0.000005231 0.000000597 10 6 -0.000000008 -0.000000370 -0.000000025 11 6 0.000000511 -0.000000626 -0.000001937 12 6 -0.000000202 -0.000001885 0.000001364 13 6 0.000000064 -0.000000310 -0.000000269 14 6 0.000000697 0.000001013 -0.000003169 15 6 0.000000407 -0.000001093 -0.000001753 16 6 0.000000320 -0.000001893 -0.000000631 17 6 -0.000000101 0.000001338 0.000000077 18 6 0.000000427 -0.000000548 -0.000001314 19 6 0.000000190 -0.000001916 -0.000000839 20 6 -0.000000037 0.000001404 -0.000000068 21 6 -0.000000675 -0.000003077 0.000003695 22 6 0.000000570 -0.000002505 -0.000001745 23 6 0.000000199 -0.000000206 -0.000000551 24 6 0.000000132 0.000000609 -0.000000924 25 6 -0.000001224 -0.000000577 0.000005367 26 6 0.000000201 -0.000000065 -0.000001017 27 6 -0.000000043 0.000002497 -0.000000388 28 6 0.000000070 0.000001104 -0.000000563 29 6 -0.000000208 0.000003704 -0.000000115 30 6 -0.000000125 0.000002993 -0.000000056 31 6 -0.000000200 0.000004209 0.000000209 32 1 0.000000660 -0.000001882 -0.000002471 33 1 -0.000000310 -0.000001680 0.000001682 34 1 -0.000000032 -0.000003297 0.000000823 35 1 0.000000526 0.000002272 -0.000002679 36 1 0.000000713 0.000001324 -0.000003322 37 1 0.000001050 0.000000729 -0.000004566 38 1 -0.000000546 0.000001451 0.000001930 39 1 -0.000000256 0.000002588 0.000000431 40 1 0.000000431 -0.000003179 -0.000001136 41 1 -0.000000166 0.000002690 0.000000146 42 1 -0.000000562 -0.000004458 0.000003207 43 1 0.000000581 -0.000003421 -0.000001671 44 1 -0.000001521 0.000000327 0.000006371 45 1 0.000000387 -0.000001518 -0.000001302 46 1 -0.000000046 0.000003036 -0.000000468 47 1 0.000000115 0.000000581 -0.000000619 48 1 -0.000000318 0.000005168 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006371 RMS 0.000001891 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 0.000000038 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= 5.82D-11 DEPred=-8.87D-12 R=-6.56D+00 Trust test=-6.56D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.15246753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.223925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570523 2.601825 2 9 0 -3.556453 -0.945742 1.733664 3 9 0 -6.924679 -0.955652 -1.506375 4 8 0 -0.782365 0.315529 -1.214391 5 7 0 -2.183176 1.986170 0.810083 6 7 0 1.563172 -1.044161 0.236818 7 7 0 -1.974608 2.727563 -0.298806 8 7 0 -3.796952 3.457348 0.804323 9 7 0 8.658688 0.774911 -1.744823 10 6 0 -1.502784 -0.184670 -0.115633 11 6 0 -0.864159 -1.546709 0.272604 12 6 0 -1.375810 0.813210 1.054983 13 6 0 -2.968340 -0.395543 -0.486549 14 6 0 -0.773678 -2.474264 -0.935786 15 6 0 0.491470 -1.365353 0.888595 16 6 0 -3.929329 -0.768449 0.445792 17 6 0 -3.407586 -0.220050 -1.795905 18 6 0 2.655852 -0.935380 1.065370 19 6 0 -5.260858 -0.963145 0.138702 20 6 0 -4.734914 -0.405270 -2.157408 21 6 0 -3.278546 2.424607 1.443616 22 6 0 2.396176 -1.184076 2.385803 23 6 0 -5.638406 -0.773933 -1.178597 24 6 0 3.952380 -0.572936 0.483680 25 6 0 -2.967390 3.596913 -0.254055 26 6 0 5.120587 -0.540797 1.252537 27 6 0 4.028773 -0.250235 -0.875021 28 6 0 6.331269 -0.193798 0.685544 29 6 0 5.234894 0.097441 -1.453344 30 6 0 6.394909 0.127982 -0.674324 31 6 0 7.643795 0.485072 -1.264961 32 1 0 -1.519390 -1.987158 1.024918 33 1 0 -0.332460 1.112521 1.137368 34 1 0 -1.699280 0.378657 1.995713 35 1 0 -0.097714 -2.051149 -1.674376 36 1 0 -1.754217 -2.608790 -1.389365 37 1 0 -0.395099 -3.448633 -0.632385 38 1 0 -1.020616 1.253145 -1.304485 39 1 0 -2.679145 0.062800 -2.540889 40 1 0 -5.972220 -1.247805 0.898238 41 1 0 -5.068749 -0.268258 -3.174900 42 1 0 -3.646957 1.972264 2.349081 43 1 0 3.070681 -1.162186 3.224200 44 1 0 -3.088490 4.355630 -1.008805 45 1 0 5.089028 -0.794157 2.302662 46 1 0 3.126088 -0.275602 -1.466783 47 1 0 7.228948 -0.172711 1.286097 48 1 0 5.285588 0.346186 -2.503468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522109 4.239976 6.279265 0.000000 5 N 4.942349 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334866 8.665459 3.075111 4.852490 7 N 5.854589 4.486238 6.287089 2.842120 1.350110 8 N 7.009116 4.506519 5.881884 4.799372 2.183729 9 N 9.329629 12.816794 15.680977 9.467094 11.204495 10 C 3.788364 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545008 2.882660 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823171 14 C 3.953957 4.148033 6.361334 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196507 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248157 9.919721 4.310849 5.658341 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786251 3.394202 5.781253 4.212378 1.339189 22 C 1.710787 5.992986 10.103443 5.031236 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621287 11.064231 5.107899 6.655870 25 C 6.973548 4.993369 6.160705 4.057593 2.083716 26 C 4.694502 8.699799 12.364148 6.454756 7.741207 27 C 4.962211 8.051374 10.994286 4.856162 6.813911 28 C 6.065377 9.971511 13.457529 7.380580 8.789968 29 C 6.276753 9.409200 12.205205 6.025950 7.982366 30 C 6.749415 10.294702 13.389473 7.200007 8.901677 31 C 8.172471 11.682660 14.641530 8.428018 10.155219 32 H 2.789560 2.395099 6.057112 3.295463 4.034118 33 H 3.240587 3.871195 7.397572 2.523566 2.072565 34 H 3.183498 2.296039 6.430381 3.339085 2.055231 35 H 4.384612 4.979914 6.916343 2.506291 5.178961 36 H 4.821516 3.970780 5.429571 3.086544 5.112264 37 H 3.909501 4.675127 7.043737 3.828528 5.900426 38 H 5.132742 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895427 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647370 2.983569 5.846426 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060585 6.583549 44 H 7.927254 5.987042 6.570665 4.656490 3.121264 45 H 4.424297 8.665511 12.604126 6.933565 7.927355 46 H 4.889409 7.439645 10.073826 3.960953 6.203871 47 H 6.763423 10.822328 14.447701 8.406662 9.668269 48 H 7.096960 9.889594 12.319886 6.203444 8.333763 6 7 8 9 10 6 N 0.000000 7 N 5.198912 0.000000 8 N 7.022576 2.251759 0.000000 9 N 7.588298 10.907374 12.993714 0.000000 10 C 3.203597 2.955887 4.401570 10.335887 0.000000 11 C 2.479067 4.452977 5.824481 10.007225 1.553615 12 C 3.571671 2.419928 3.593915 10.417847 1.543447 13 C 4.634498 3.282764 4.147013 11.753340 1.526402 14 C 2.980112 5.376521 6.881292 10.009056 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503386 4.073998 4.243045 12.870079 2.558147 17 C 5.433191 3.603214 4.520625 12.107333 2.540244 18 C 1.375602 6.059644 7.810435 6.845167 4.387777 19 C 6.825217 4.961066 4.703916 14.153525 3.846275 20 C 6.768042 4.570375 4.956958 13.451826 3.829383 21 C 6.077083 2.197288 1.320604 12.465360 3.520357 22 C 2.309027 6.450720 7.899286 7.753629 4.738974 23 C 7.344328 5.143726 5.022615 14.391887 4.310510 24 C 2.447714 6.828965 8.740604 5.378871 5.501703 25 C 6.504346 1.320374 1.351967 12.056192 4.057659 26 C 3.733666 7.964336 9.783076 4.820105 6.772574 27 C 2.818810 6.726060 8.820903 4.821162 5.583823 28 C 4.864074 8.859508 10.766886 3.501709 7.874919 29 C 4.200172 7.760633 9.897489 3.502326 6.874981 30 C 5.054678 8.771981 10.823359 2.586346 7.923600 31 C 6.447315 9.923503 12.000295 1.159432 9.242804 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009267 2.714334 4.196646 9.447844 2.149971 34 H 3.970103 3.295146 3.911263 11.019807 2.194021 35 H 2.724928 5.315168 7.083209 9.201421 2.808496 36 H 4.012182 5.451106 6.766319 10.954651 2.749904 37 H 3.220533 6.383692 7.831303 10.052209 3.485320 38 H 3.785391 2.023709 4.124758 9.701110 1.926957 39 H 5.190210 3.553065 4.895191 11.388033 2.706831 40 H 7.567105 5.763451 5.184503 15.004687 4.704684 41 H 7.498281 5.178857 5.597483 13.841093 4.699171 42 H 6.380119 3.221573 2.148081 13.023924 3.914672 43 H 3.348277 7.279881 8.623241 7.724594 5.746877 44 H 7.235142 2.096529 2.143890 12.302823 4.891477 45 H 4.094126 8.310541 9.963983 5.620195 7.047808 46 H 2.436318 6.033264 8.186656 5.638310 4.822897 47 H 5.827643 9.779006 11.618086 3.482617 8.843536 48 H 4.826863 7.952480 10.154475 3.483841 7.215647 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394539 5.859302 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431473 5.994568 5.374464 22 C 3.902165 4.470806 6.135977 4.769226 2.429485 23 C 5.049415 5.067310 2.784127 5.159036 6.496033 24 C 4.918520 5.535106 6.990649 5.288247 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577949 4.716044 27 C 5.190248 5.836552 7.009394 5.292781 4.106864 28 C 7.333149 7.781363 9.375352 7.636066 5.959615 29 C 6.548327 7.106718 8.274707 6.556254 5.488580 30 C 7.509683 7.990250 9.379753 7.630772 6.286760 31 C 8.881303 9.318964 10.677024 8.928599 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647361 6.464766 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756039 6.230385 5.513555 43 H 4.933836 5.327191 7.129318 5.814304 3.485492 44 H 6.436402 4.443111 4.781300 7.211874 7.010413 45 H 6.334659 6.777496 8.535793 6.905188 4.843902 46 H 4.534673 5.273699 6.173921 4.508242 3.698185 47 H 8.271241 8.664139 10.352614 8.618349 6.853759 48 H 7.007783 7.566697 8.529095 6.864930 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183941 6.830056 4.136330 4.805891 22 C 6.629359 7.218011 1.368512 7.983010 8.491156 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712985 1.466531 9.227949 9.081439 25 C 4.524544 4.140082 7.341894 5.119412 4.771201 26 C 9.088655 9.062319 2.503127 10.449566 10.429621 27 C 8.083593 7.493221 2.473752 9.371932 8.858372 28 C 10.279473 10.050053 3.768673 11.630492 11.427489 29 C 9.398908 8.655091 3.749946 10.668659 10.007272 30 C 10.423441 9.872587 4.258851 11.734925 11.240856 31 C 11.765849 11.086574 5.685745 13.061305 12.442733 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623409 5.440114 5.704458 34 H 2.948088 4.201563 4.643212 4.234827 5.203655 35 H 4.563081 3.784567 4.041445 5.579343 4.944276 36 H 3.389067 2.933425 5.317399 4.164093 3.785492 37 H 4.564716 4.566465 4.301990 5.517956 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348694 4.695152 7.058875 4.013363 5.210064 43 H 7.541533 8.249668 2.209993 8.886758 9.511148 44 H 5.392500 4.653837 8.080499 5.858781 5.166833 45 H 9.207572 9.450941 2.733346 10.575038 10.795985 46 H 7.326647 6.542194 2.658613 8.566865 7.892346 47 H 11.205720 11.074152 4.641507 12.567282 12.451739 48 H 9.739366 8.740283 4.614599 10.950933 10.054596 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761891 8.799299 0.000000 24 C 7.886256 2.532456 9.735848 0.000000 25 C 2.086434 7.654707 5.205132 8.112651 0.000000 26 C 8.909297 3.020020 11.032710 1.398886 9.209009 27 C 8.119591 3.764359 9.686111 1.398585 8.008273 28 C 9.988957 4.399601 12.127848 2.417355 10.085504 29 C 9.289066 4.943648 10.911619 2.417915 8.997892 30 C 10.165425 5.203435 12.077599 2.792527 9.993135 31 C 11.419095 6.606939 13.342017 4.219440 11.104177 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239564 3.778677 6.088963 4.650584 3.879577 34 H 2.642877 4.400803 5.188585 5.927313 4.126346 35 H 6.314425 4.843176 5.707569 4.821367 6.492531 36 H 5.973646 5.788563 4.300936 6.341785 6.424288 37 H 6.864328 4.693495 5.911398 5.330648 7.509962 38 H 3.744680 5.588625 5.044688 5.591314 3.222822 39 H 4.670514 7.182331 3.363508 7.316372 4.219319 40 H 4.586930 8.499821 2.156208 9.956153 5.816190 41 H 5.637999 9.353354 2.136689 9.739548 5.280775 42 H 1.077129 6.817865 4.894076 8.228468 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438340 44 H 3.127194 8.502544 5.730909 8.723080 1.077017 45 H 9.006369 2.722205 11.278182 2.156294 9.524923 46 H 7.535309 4.024986 8.783379 2.139035 7.321035 47 H 10.824892 5.058449 13.115067 3.397051 10.979410 48 H 9.656278 5.881783 11.060904 3.397835 9.150887 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060035 7.490507 8.366443 33 H 5.699338 4.992711 6.805578 6.223955 7.036266 34 H 6.921582 6.437951 8.156836 7.749701 8.526889 35 H 6.170790 4.572761 7.095829 5.753434 6.921189 36 H 7.649783 6.266602 8.689793 7.495028 8.626091 37 H 6.513927 5.464363 7.587814 6.704136 7.674513 38 H 6.889917 5.285916 7.752681 6.363113 7.526825 39 H 8.694265 6.918762 9.574094 7.988490 9.264274 40 H 11.120960 10.205853 12.350385 11.529919 12.542392 41 H 11.113012 9.383745 12.036153 10.452873 11.739903 42 H 9.186279 8.616911 10.345249 9.841782 10.648071 43 H 2.911304 4.307343 4.244288 5.305648 5.283323 44 H 9.822302 8.478639 10.597168 9.359942 10.388442 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353773 3.321063 0.000000 34 H 9.896281 2.563569 1.772995 0.000000 35 H 8.156654 3.051466 4.239083 4.683858 0.000000 36 H 9.894953 2.504063 4.717408 4.515154 1.770931 37 H 8.972069 2.479232 4.892861 4.822441 1.768374 38 H 8.698478 4.021748 2.540862 3.480894 3.450641 39 H 10.410063 4.273446 4.487586 4.651953 3.447232 40 H 13.895257 4.515572 6.118432 4.701897 6.463245 41 H 12.877273 5.761166 6.552453 6.205405 5.490124 42 H 11.947976 4.685827 3.632258 2.541239 6.706205 43 H 6.616600 5.156178 4.594619 5.160999 5.901273 44 H 11.411783 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835720 5.863946 6.895711 6.655761 46 H 4.585742 5.542424 4.546432 5.975041 3.686267 47 H 2.666960 8.938336 7.671299 8.973340 8.122371 48 H 2.667270 8.012598 6.738355 8.308554 5.951012 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987681 6.187950 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208422 6.989266 4.556681 5.338026 4.228550 43 H 6.830613 5.666809 6.563651 8.233914 9.337638 44 H 7.101286 8.264537 3.740180 4.576378 6.584162 45 H 7.984607 6.762869 7.384490 9.194502 11.159274 46 H 5.409911 4.812807 4.422506 5.913456 9.450805 47 H 9.684515 8.516944 8.763531 10.624105 13.250551 48 H 7.715696 7.083206 6.482927 7.969861 11.868052 41 42 43 44 45 41 H 0.000000 42 H 6.128278 0.000000 43 H 10.392204 7.464400 0.000000 44 H 5.476653 4.155445 9.289780 0.000000 45 H 11.552518 9.163660 2.249089 10.215572 0.000000 46 H 8.370966 8.092457 4.774350 7.763958 4.281442 47 H 13.082162 11.136254 4.693239 11.498782 2.449257 48 H 10.394261 10.294743 6.323541 9.403980 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257802469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859593572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 2313 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000705 -0.000003357 -0.000001993 2 9 0.000000372 -0.000003524 -0.000000936 3 9 0.000000217 -0.000000190 -0.000000672 4 8 -0.000000316 0.000001445 0.000000622 5 7 -0.000000785 -0.000001804 0.000003056 6 7 0.000000277 0.000000174 -0.000001468 7 7 -0.000000717 -0.000000245 0.000003974 8 7 -0.000001139 -0.000002491 0.000005398 9 7 -0.000000398 0.000005183 0.000000578 10 6 0.000000054 -0.000000289 0.000000004 11 6 0.000000471 -0.000000694 -0.000001893 12 6 -0.000000253 -0.000001903 0.000001328 13 6 0.000000064 -0.000000294 -0.000000123 14 6 0.000000719 0.000001039 -0.000003234 15 6 0.000000539 -0.000001026 -0.000001788 16 6 0.000000174 -0.000001896 -0.000000645 17 6 -0.000000075 0.000001355 0.000000072 18 6 0.000000270 -0.000000658 -0.000001341 19 6 0.000000401 -0.000001897 -0.000000779 20 6 -0.000000064 0.000001417 -0.000000101 21 6 -0.000000778 -0.000003020 0.000003689 22 6 0.000000470 -0.000002471 -0.000001567 23 6 0.000000066 -0.000000245 -0.000000512 24 6 0.000000244 0.000000629 -0.000000922 25 6 -0.000001226 -0.000000686 0.000005179 26 6 0.000000266 -0.000000039 -0.000000911 27 6 0.000000022 0.000002520 -0.000000601 28 6 0.000000092 0.000001134 -0.000000587 29 6 -0.000000121 0.000003682 -0.000000079 30 6 -0.000000110 0.000003014 -0.000000225 31 6 -0.000000385 0.000004222 0.000000333 32 1 0.000000719 -0.000001927 -0.000002490 33 1 -0.000000322 -0.000001660 0.000001690 34 1 0.000000002 -0.000003288 0.000000725 35 1 0.000000510 0.000002243 -0.000002654 36 1 0.000000726 0.000001334 -0.000003304 37 1 0.000001041 0.000000740 -0.000004553 38 1 -0.000000516 0.000001449 0.000001922 39 1 -0.000000205 0.000002623 0.000000393 40 1 0.000000442 -0.000003180 -0.000001169 41 1 -0.000000170 0.000002700 0.000000106 42 1 -0.000000455 -0.000004364 0.000002986 43 1 0.000000563 -0.000003422 -0.000001670 44 1 -0.000001521 0.000000417 0.000006272 45 1 0.000000390 -0.000001485 -0.000001317 46 1 -0.000000045 0.000003013 -0.000000452 47 1 0.000000111 0.000000594 -0.000000597 48 1 -0.000000326 0.000005126 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001891 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 0.000000039 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= -3.82D-11 DEPred=-1.22D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.19754659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000037 0.000004 NO Predicted change in Energy=-1.151273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570496 2.601823 2 9 0 -3.556458 -0.945763 1.733656 3 9 0 -6.924672 -0.955659 -1.506394 4 8 0 -0.782368 0.315555 -1.214378 5 7 0 -2.183197 1.986168 0.810105 6 7 0 1.563178 -1.044155 0.236813 7 7 0 -1.974628 2.727573 -0.298776 8 7 0 -3.796989 3.457329 0.804347 9 7 0 8.658710 0.774853 -1.744835 10 6 0 -1.502786 -0.184658 -0.115627 11 6 0 -0.864154 -1.546697 0.272600 12 6 0 -1.375823 0.813212 1.054998 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773669 -2.474242 -0.935799 15 6 0 0.491475 -1.365339 0.888591 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407583 -0.220031 -1.795905 18 6 0 2.655858 -0.935369 1.065365 19 6 0 -5.260857 -0.963160 0.138688 20 6 0 -4.734909 -0.405255 -2.157414 21 6 0 -3.278576 2.424588 1.443635 22 6 0 2.396178 -1.184053 2.385800 23 6 0 -5.638401 -0.773936 -1.178610 24 6 0 3.952388 -0.572936 0.483674 25 6 0 -2.967420 3.596912 -0.254024 26 6 0 5.120586 -0.540748 1.252544 27 6 0 4.028794 -0.250297 -0.875040 28 6 0 6.331271 -0.193763 0.685550 29 6 0 5.234919 0.097364 -1.453366 30 6 0 6.394924 0.127953 -0.674332 31 6 0 7.643814 0.485028 -1.264971 32 1 0 -1.519382 -1.987156 1.024910 33 1 0 -0.332476 1.112531 1.137390 34 1 0 -1.699294 0.378648 1.995723 35 1 0 -0.097707 -2.051118 -1.674386 36 1 0 -1.754207 -2.608770 -1.389377 37 1 0 -0.395086 -3.448612 -0.632405 38 1 0 -1.020622 1.253171 -1.304463 39 1 0 -2.679142 0.062832 -2.540883 40 1 0 -5.972219 -1.247833 0.898219 41 1 0 -5.068741 -0.268233 -3.174905 42 1 0 -3.646989 1.972233 2.349093 43 1 0 3.070682 -1.162161 3.224198 44 1 0 -3.088522 4.355635 -1.008768 45 1 0 5.089016 -0.794055 2.302682 46 1 0 3.126118 -0.275701 -1.466813 47 1 0 7.228942 -0.172637 1.286113 48 1 0 5.285623 0.346059 -2.503501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522098 4.239977 6.279265 0.000000 5 N 4.942333 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075118 4.852510 7 N 5.854572 4.486241 6.287088 2.842120 1.350110 8 N 7.009102 4.506516 5.881869 4.799368 2.183729 9 N 9.329629 12.816815 15.680986 9.467116 11.204551 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544993 2.882661 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953964 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919723 4.310851 5.658355 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786238 3.394200 5.781241 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031228 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621300 11.064235 5.107907 6.655898 25 C 6.973532 4.993368 6.160696 4.057590 2.083716 26 C 4.694501 8.699804 12.364147 6.454752 7.741208 27 C 4.962213 8.051398 10.994297 4.856194 6.813980 28 C 6.065377 9.971519 13.457530 7.380581 8.789982 29 C 6.276755 9.409226 12.205218 6.025982 7.982439 30 C 6.749416 10.294720 13.389480 7.200025 8.901723 31 C 8.172471 11.682680 14.641539 8.428038 10.155270 32 H 2.789562 2.395099 6.057115 3.295464 4.034117 33 H 3.240569 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979911 6.916336 2.506294 5.178961 36 H 4.821522 3.970772 5.429565 3.086547 5.112261 37 H 3.909515 4.675122 7.043733 3.828529 5.900425 38 H 5.132727 4.527244 6.306942 0.971598 2.521957 39 H 6.389900 4.478686 4.486872 2.328355 3.895421 40 H 6.936103 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647360 2.983564 5.846412 4.863020 2.123997 43 H 2.443170 6.796141 11.060210 6.060577 6.583545 44 H 7.927237 5.987042 6.570656 4.656487 3.121263 45 H 4.424296 8.665507 12.604122 6.933548 7.927327 46 H 4.889413 7.439677 10.073842 3.961006 6.203969 47 H 6.763422 10.822332 14.447699 8.406656 9.668267 48 H 7.096962 9.889626 12.319903 6.203490 8.333860 6 7 8 9 10 6 N 0.000000 7 N 5.198929 0.000000 8 N 7.022595 2.251759 0.000000 9 N 7.588299 10.907433 12.993785 0.000000 10 C 3.203605 2.955887 4.401566 10.335908 0.000000 11 C 2.479067 4.452978 5.824479 10.007227 1.553616 12 C 3.571690 2.419927 3.593915 10.417888 1.543447 13 C 4.634503 3.282763 4.147004 11.753357 1.526402 14 C 2.980105 5.376521 6.881286 10.009043 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503392 4.073999 4.243037 12.870096 2.558148 17 C 5.433193 3.603211 4.520611 12.107346 2.540244 18 C 1.375602 6.059655 7.810451 6.845168 4.387781 19 C 6.825221 4.961066 4.703906 14.153540 3.846275 20 C 6.768044 4.570372 4.956942 13.451836 3.829383 21 C 6.077103 2.197288 1.320604 12.465423 3.520353 22 C 2.309027 6.450714 7.899287 7.753629 4.738971 23 C 7.344330 5.143725 5.022601 14.391899 4.310510 24 C 2.447715 6.828991 8.740636 5.378871 5.501713 25 C 6.504363 1.320374 1.351967 12.056261 4.057657 26 C 3.733668 7.964332 9.783079 4.820105 6.772573 27 C 2.818810 6.726134 8.820981 4.821161 5.583852 28 C 4.864076 8.859518 10.766904 3.501709 7.874923 29 C 4.200173 7.760712 9.897575 3.502326 6.875010 30 C 5.054680 8.772028 10.823415 2.586346 7.923617 31 C 6.447316 9.923557 12.000359 1.159432 9.242823 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009292 2.714332 4.196647 9.447893 2.149971 34 H 3.970121 3.295145 3.911263 11.019846 2.194021 35 H 2.724921 5.315169 7.083204 9.201409 2.808496 36 H 4.012177 5.451105 6.766309 10.954638 2.749904 37 H 3.220520 6.383692 7.831297 10.052182 3.485320 38 H 3.785401 2.023709 4.124755 9.701143 1.926958 39 H 5.190211 3.553060 4.895177 11.388044 2.706831 40 H 7.567110 5.763452 5.184495 15.004702 4.704684 41 H 7.498282 5.178852 5.597465 13.841100 4.699171 42 H 6.380138 3.221573 2.148080 13.023985 3.914668 43 H 3.348277 7.279872 8.623240 7.724595 5.746873 44 H 7.235158 2.096529 2.143890 12.302896 4.891474 45 H 4.094129 8.310506 9.963953 5.620194 7.047796 46 H 2.436317 6.033372 8.186763 5.638310 4.822940 47 H 5.827645 9.778998 11.618085 3.482617 8.843534 48 H 4.826863 7.952589 10.154590 3.483841 7.215685 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482840 17 C 3.536634 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394552 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535129 6.990657 5.288240 3.573483 25 C 5.581915 3.463481 3.999214 6.491245 6.155766 26 C 6.147304 6.638943 8.275038 6.577955 4.716045 27 C 5.190248 5.836608 7.009416 5.292757 4.106865 28 C 7.333151 7.781374 9.375355 7.636067 5.959616 29 C 6.548328 7.106774 8.274730 6.556231 5.488581 30 C 7.509684 7.990286 9.379767 7.630761 6.286761 31 C 8.881304 9.319003 10.677039 8.928587 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193994 3.011097 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756029 6.230378 5.513559 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334662 6.777475 8.535784 6.905205 4.843904 46 H 4.534673 5.273778 6.173953 4.508203 3.698186 47 H 8.271243 8.664138 10.352612 8.618356 6.853760 48 H 7.007783 7.566770 8.529125 6.864897 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408039 4.183930 6.830073 4.136321 4.805878 22 C 6.629361 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524540 4.140072 7.341908 5.119407 4.771190 26 C 9.088657 9.062316 2.503128 10.449567 10.429619 27 C 8.083613 7.493238 2.473752 9.371949 8.858385 28 C 10.279479 10.050053 3.768673 11.630496 11.427488 29 C 9.398930 8.655109 3.749947 10.668676 10.007286 30 C 10.423456 9.872596 4.258852 11.734937 11.240864 31 C 11.765865 11.086585 5.685746 13.061318 12.442742 32 H 2.761966 3.826882 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623426 5.440114 5.704457 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563076 3.784564 4.041441 5.579337 4.944271 36 H 3.389059 2.933426 5.317396 4.164085 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348685 4.695140 7.058894 4.013351 5.210050 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392496 4.653827 8.080510 5.858777 5.166822 45 H 9.207566 9.450932 2.733346 10.575033 10.795977 46 H 7.326676 6.542220 2.658615 8.566888 7.892367 47 H 11.205721 11.074147 4.641507 12.567282 12.451735 48 H 9.739394 8.740308 4.614599 10.950957 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761879 8.799300 0.000000 24 C 7.886287 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205123 8.112680 0.000000 26 C 8.909301 3.020018 11.032710 1.398887 9.209007 27 C 8.119663 3.764361 9.686125 1.398585 8.008351 28 C 9.988974 4.399600 12.127850 2.417356 10.085518 29 C 9.289144 4.943650 10.911634 2.417915 8.997979 30 C 10.165477 5.203435 12.077608 2.792527 9.993189 31 C 11.419153 6.606939 13.342027 4.219440 11.104239 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778674 6.088962 4.650613 3.879576 34 H 2.642878 4.400805 5.188585 5.927336 4.126345 35 H 6.314421 4.843178 5.707563 4.821360 6.492528 36 H 5.973637 5.788565 4.300930 6.341780 6.424282 37 H 6.864323 4.693500 5.911395 5.330635 7.509959 38 H 3.744678 5.588615 5.044689 5.591326 3.222820 39 H 4.670503 7.182325 3.363508 7.316374 4.219307 40 H 4.586923 8.499825 2.156208 9.956162 5.816187 41 H 5.637986 9.353351 2.136689 9.739549 5.280762 42 H 1.077129 6.817870 4.894063 8.228500 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438334 44 H 3.127194 8.502539 5.730901 8.723108 1.077017 45 H 9.006343 2.722202 11.278177 2.156294 9.524888 46 H 7.535408 4.024990 8.783399 2.139035 7.321147 47 H 10.824894 5.058447 13.115065 3.397051 10.979404 48 H 9.656380 5.881785 11.060924 3.397835 9.151007 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699340 4.992780 6.805592 6.224024 7.036309 34 H 6.921587 6.438000 8.156848 7.749751 8.526922 35 H 6.170796 4.572737 7.095831 5.753410 6.921179 36 H 7.649787 6.266581 8.689795 7.495008 8.626082 37 H 6.513934 5.464321 7.587813 6.704094 7.674490 38 H 6.889910 5.285965 7.752683 6.363164 7.526852 39 H 8.694260 6.918778 9.574092 7.988507 9.264282 40 H 11.120964 10.205870 12.350390 11.529937 12.542405 41 H 11.113009 9.383754 12.036151 10.452884 11.739908 42 H 9.186286 8.616979 10.345268 9.841855 10.648121 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822299 8.478720 10.597181 9.360033 10.388498 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353820 3.321063 0.000000 34 H 9.896318 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894942 2.504062 4.717410 4.515151 1.770931 37 H 8.972044 2.479231 4.892864 4.822441 1.768374 38 H 8.698509 4.021748 2.540861 3.480893 3.450643 39 H 10.410073 4.273450 4.487584 4.651950 3.447231 40 H 13.895271 4.515574 6.118433 4.701898 6.463238 41 H 12.877279 5.761171 6.552451 6.205403 5.490120 42 H 11.948032 4.685822 3.632259 2.541240 6.706201 43 H 6.616600 5.156178 4.594614 5.160999 5.901276 44 H 11.411849 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863919 6.895695 6.655777 46 H 4.585742 5.542421 4.546530 5.975109 3.686223 47 H 2.666959 8.938338 7.671298 8.973341 8.122378 48 H 2.667270 8.012595 6.738443 8.308619 5.950978 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208411 6.989260 4.556679 5.338015 4.228540 43 H 6.830616 5.666815 6.563640 8.233908 9.337643 44 H 7.101281 8.264534 3.740178 4.576366 6.584159 45 H 7.984623 6.762897 7.384464 9.194490 11.159272 46 H 5.409878 4.812741 4.422585 5.913482 9.450828 47 H 9.684522 8.516955 8.763522 10.624098 13.250553 48 H 7.715666 7.083148 6.482999 7.969887 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128264 0.000000 43 H 10.392201 7.464405 0.000000 44 H 5.476639 4.155445 9.289772 0.000000 45 H 11.552510 9.163639 2.249080 10.215534 0.000000 46 H 8.370983 8.092547 4.774355 7.764073 4.281443 47 H 13.082157 11.136259 4.693235 11.498774 2.449256 48 H 10.394278 10.294837 6.323545 9.404108 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251598754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853389780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2605 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000618 -0.000003295 -0.000002137 2 9 0.000000419 -0.000003550 -0.000000883 3 9 0.000000129 -0.000000200 -0.000000698 4 8 -0.000000126 0.000001367 0.000000633 5 7 -0.000000447 -0.000001847 0.000002960 6 7 0.000000370 0.000000189 -0.000001337 7 7 -0.000001178 -0.000000240 0.000004052 8 7 -0.000001066 -0.000002195 0.000004871 9 7 -0.000000413 0.000005233 0.000000599 10 6 -0.000000012 -0.000000379 -0.000000032 11 6 0.000000510 -0.000000618 -0.000001940 12 6 -0.000000195 -0.000001886 0.000001366 13 6 0.000000054 -0.000000314 -0.000000267 14 6 0.000000696 0.000001010 -0.000003165 15 6 0.000000412 -0.000001101 -0.000001752 16 6 0.000000323 -0.000001894 -0.000000631 17 6 -0.000000101 0.000001338 0.000000078 18 6 0.000000426 -0.000000538 -0.000001317 19 6 0.000000187 -0.000001916 -0.000000842 20 6 -0.000000040 0.000001403 -0.000000069 21 6 -0.000000660 -0.000003080 0.000003699 22 6 0.000000574 -0.000002515 -0.000001749 23 6 0.000000204 -0.000000205 -0.000000545 24 6 0.000000129 0.000000611 -0.000000927 25 6 -0.000001215 -0.000000546 0.000005375 26 6 0.000000197 -0.000000068 -0.000001018 27 6 -0.000000045 0.000002497 -0.000000383 28 6 0.000000068 0.000001102 -0.000000558 29 6 -0.000000216 0.000003703 -0.000000117 30 6 -0.000000130 0.000002991 -0.000000053 31 6 -0.000000179 0.000004212 0.000000198 32 1 0.000000657 -0.000001878 -0.000002470 33 1 -0.000000308 -0.000001679 0.000001681 34 1 -0.000000031 -0.000003300 0.000000824 35 1 0.000000527 0.000002274 -0.000002679 36 1 0.000000712 0.000001324 -0.000003323 37 1 0.000001051 0.000000728 -0.000004566 38 1 -0.000000547 0.000001451 0.000001932 39 1 -0.000000259 0.000002585 0.000000431 40 1 0.000000431 -0.000003179 -0.000001136 41 1 -0.000000167 0.000002690 0.000000146 42 1 -0.000000563 -0.000004457 0.000003207 43 1 0.000000583 -0.000003420 -0.000001671 44 1 -0.000001521 0.000000326 0.000006373 45 1 0.000000386 -0.000001519 -0.000001300 46 1 -0.000000046 0.000003036 -0.000000467 47 1 0.000000117 0.000000582 -0.000000619 48 1 -0.000000317 0.000005169 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000001891 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 0.000000040 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -1.18D-11 DEPred=-1.15D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.48496075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 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2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 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-0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000040 0.000004 NO Predicted change in Energy=-1.352572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570525 2.601825 2 9 0 -3.556453 -0.945740 1.733664 3 9 0 -6.924680 -0.955651 -1.506374 4 8 0 -0.782365 0.315527 -1.214392 5 7 0 -2.183174 1.986171 0.810081 6 7 0 1.563172 -1.044161 0.236819 7 7 0 -1.974607 2.727562 -0.298809 8 7 0 -3.796949 3.457349 0.804321 9 7 0 8.658686 0.774916 -1.744822 10 6 0 -1.502783 -0.184671 -0.115633 11 6 0 -0.864160 -1.546710 0.272605 12 6 0 -1.375808 0.813210 1.054982 13 6 0 -2.968340 -0.395543 -0.486549 14 6 0 -0.773679 -2.474265 -0.935785 15 6 0 0.491470 -1.365354 0.888595 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407586 -0.220052 -1.795906 18 6 0 2.655852 -0.935381 1.065370 19 6 0 -5.260859 -0.963143 0.138703 20 6 0 -4.734914 -0.405271 -2.157408 21 6 0 -3.278543 2.424608 1.443615 22 6 0 2.396175 -1.184078 2.385803 23 6 0 -5.638406 -0.773933 -1.178596 24 6 0 3.952379 -0.572936 0.483680 25 6 0 -2.967388 3.596913 -0.254057 26 6 0 5.120588 -0.540801 1.252537 27 6 0 4.028771 -0.250229 -0.875019 28 6 0 6.331269 -0.193802 0.685544 29 6 0 5.234892 0.097448 -1.453343 30 6 0 6.394907 0.127985 -0.674323 31 6 0 7.643794 0.485076 -1.264960 32 1 0 -1.519391 -1.987158 1.024918 33 1 0 -0.332458 1.112521 1.137366 34 1 0 -1.699279 0.378658 1.995712 35 1 0 -0.097714 -2.051151 -1.674376 36 1 0 -1.754217 -2.608792 -1.389364 37 1 0 -0.395101 -3.448635 -0.632383 38 1 0 -1.020615 1.253143 -1.304486 39 1 0 -2.679145 0.062797 -2.540890 40 1 0 -5.972220 -1.247802 0.898240 41 1 0 -5.068749 -0.268260 -3.174899 42 1 0 -3.646954 1.972267 2.349080 43 1 0 3.070681 -1.162188 3.224200 44 1 0 -3.088488 4.355629 -1.008809 45 1 0 5.089029 -0.794166 2.302661 46 1 0 3.126086 -0.275593 -1.466780 47 1 0 7.228949 -0.172717 1.286096 48 1 0 5.285585 0.346197 -2.503465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942350 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334866 8.665459 3.075111 4.852489 7 N 5.854591 4.486238 6.287089 2.842120 1.350110 8 N 7.009118 4.506518 5.881885 4.799372 2.183729 9 N 9.329629 12.816792 15.680976 9.467093 11.204490 10 C 3.788365 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545009 2.882660 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148034 6.361334 2.803683 4.993017 15 C 1.743805 4.156429 7.804038 2.978351 4.288660 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248157 9.919721 4.310849 5.658340 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786252 3.394202 5.781254 4.212379 1.339189 22 C 1.710787 5.992986 10.103443 5.031236 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621287 11.064231 5.107898 6.655868 25 C 6.973550 4.993368 6.160705 4.057593 2.083716 26 C 4.694502 8.699799 12.364148 6.454757 7.741207 27 C 4.962211 8.051372 10.994285 4.856159 6.813905 28 C 6.065377 9.971510 13.457529 7.380580 8.789967 29 C 6.276753 9.409198 12.205204 6.025947 7.982359 30 C 6.749415 10.294701 13.389472 7.200006 8.901673 31 C 8.172471 11.682659 14.641530 8.428016 10.155214 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240589 3.871195 7.397572 2.523566 2.072566 34 H 3.183499 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916343 2.506291 5.178961 36 H 4.821516 3.970781 5.429572 3.086544 5.112264 37 H 3.909500 4.675128 7.043737 3.828528 5.900426 38 H 5.132743 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647371 2.983570 5.846427 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060586 6.583550 44 H 7.927256 5.987041 6.570665 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933566 7.927357 46 H 4.889409 7.439642 10.073824 3.960948 6.203863 47 H 6.763424 10.822328 14.447701 8.406662 9.668270 48 H 7.096960 9.889591 12.319885 6.203440 8.333755 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588298 10.907369 12.993708 0.000000 10 C 3.203596 2.955887 4.401570 10.335886 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571669 2.419928 3.593915 10.417843 1.543447 13 C 4.634497 3.282764 4.147013 11.753339 1.526402 14 C 2.980112 5.376521 6.881293 10.009057 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503386 4.073998 4.243045 12.870078 2.558147 17 C 5.433190 3.603214 4.520626 12.107332 2.540244 18 C 1.375602 6.059644 7.810433 6.845167 4.387777 19 C 6.825217 4.961066 4.703916 14.153524 3.846275 20 C 6.768042 4.570375 4.956960 13.451825 3.829383 21 C 6.077082 2.197288 1.320604 12.465354 3.520357 22 C 2.309027 6.450721 7.899286 7.753629 4.738974 23 C 7.344328 5.143726 5.022616 14.391886 4.310510 24 C 2.447714 6.828963 8.740601 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056187 4.057659 26 C 3.733666 7.964336 9.783076 4.820105 6.772574 27 C 2.818810 6.726054 8.820897 4.821162 5.583821 28 C 4.864074 8.859508 10.766885 3.501709 7.874919 29 C 4.200172 7.760626 9.897482 3.502326 6.874978 30 C 5.054678 8.771977 10.823354 2.586346 7.923598 31 C 6.447315 9.923498 12.000289 1.159432 9.242802 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009265 2.714334 4.196646 9.447840 2.149971 34 H 3.970102 3.295146 3.911263 11.019803 2.194021 35 H 2.724928 5.315168 7.083209 9.201422 2.808496 36 H 4.012183 5.451106 6.766319 10.954652 2.749904 37 H 3.220534 6.383692 7.831303 10.052212 3.485320 38 H 3.785390 2.023709 4.124758 9.701107 1.926957 39 H 5.190210 3.553066 4.895192 11.388032 2.706832 40 H 7.567105 5.763450 5.184503 15.004686 4.704684 41 H 7.498281 5.178857 5.597484 13.841092 4.699171 42 H 6.380117 3.221573 2.148081 13.023919 3.914672 43 H 3.348277 7.279881 8.623241 7.724594 5.746878 44 H 7.235141 2.096529 2.143890 12.302818 4.891477 45 H 4.094126 8.310545 9.963985 5.620195 7.047809 46 H 2.436318 6.033255 8.186646 5.638310 4.822893 47 H 5.827643 9.779007 11.618086 3.482617 8.843536 48 H 4.826863 7.952471 10.154465 3.483841 7.215643 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394538 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374464 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496033 24 C 4.918520 5.535104 6.990649 5.288247 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577949 4.716044 27 C 5.190248 5.836547 7.009393 5.292783 4.106864 28 C 7.333149 7.781362 9.375352 7.636066 5.959615 29 C 6.548327 7.106713 8.274705 6.556256 5.488580 30 C 7.509682 7.990247 9.379752 7.630773 6.286760 31 C 8.881303 9.318961 10.677022 8.928600 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647362 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756039 6.230385 5.513554 43 H 4.933836 5.327192 7.129318 5.814304 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334659 6.777498 8.535794 6.905187 4.843901 46 H 4.534673 5.273692 6.173919 4.508246 3.698185 47 H 8.271241 8.664139 10.352614 8.618348 6.853759 48 H 7.007783 7.566691 8.529092 6.864933 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183942 6.830054 4.136331 4.805892 22 C 6.629358 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712984 1.466531 9.227948 9.081438 25 C 4.524544 4.140083 7.341893 5.119412 4.771202 26 C 9.088655 9.062319 2.503127 10.449566 10.429621 27 C 8.083591 7.493220 2.473752 9.371931 8.858371 28 C 10.279473 10.050053 3.768673 11.630492 11.427489 29 C 9.398906 8.655090 3.749946 10.668657 10.007271 30 C 10.423440 9.872586 4.258851 11.734924 11.240855 31 C 11.765848 11.086573 5.685745 13.061304 12.442733 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623408 5.440114 5.704458 34 H 2.948088 4.201563 4.643210 4.234827 5.203655 35 H 4.563082 3.784567 4.041445 5.579344 4.944276 36 H 3.389067 2.933425 5.317399 4.164094 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695153 7.058873 4.013363 5.210065 43 H 7.541533 8.249668 2.209993 8.886758 9.511148 44 H 5.392499 4.653838 8.080498 5.858781 5.166834 45 H 9.207573 9.450942 2.733346 10.575038 10.795985 46 H 7.326645 6.542192 2.658613 8.566863 7.892345 47 H 11.205720 11.074152 4.641507 12.567282 12.451739 48 H 9.739363 8.740280 4.614599 10.950931 10.054594 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761891 8.799299 0.000000 24 C 7.886253 2.532456 9.735848 0.000000 25 C 2.086434 7.654707 5.205132 8.112649 0.000000 26 C 8.909296 3.020020 11.032711 1.398886 9.209009 27 C 8.119585 3.764359 9.686110 1.398585 8.008266 28 C 9.988955 4.399601 12.127848 2.417355 10.085503 29 C 9.289059 4.943648 10.911618 2.417915 8.997885 30 C 10.165421 5.203435 12.077598 2.792527 9.993130 31 C 11.419090 6.606939 13.342016 4.219440 11.104172 32 H 4.767978 4.222393 4.826353 5.677432 5.908834 33 H 3.239564 3.778677 6.088963 4.650581 3.879577 34 H 2.642877 4.400802 5.188586 5.927311 4.126346 35 H 6.314425 4.843176 5.707570 4.821367 6.492531 36 H 5.973647 5.788563 4.300936 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330649 7.509963 38 H 3.744680 5.588626 5.044688 5.591313 3.222822 39 H 4.670515 7.182331 3.363508 7.316372 4.219320 40 H 4.586930 8.499820 2.156208 9.956153 5.816190 41 H 5.638001 9.353354 2.136689 9.739548 5.280776 42 H 1.077129 6.817864 4.894077 8.228465 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438340 44 H 3.127194 8.502545 5.730909 8.723078 1.077017 45 H 9.006371 2.722205 11.278183 2.156294 9.524926 46 H 7.535301 4.024986 8.783377 2.139035 7.321026 47 H 10.824892 5.058449 13.115067 3.397051 10.979411 48 H 9.656269 5.881783 11.060902 3.397835 9.150877 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366443 33 H 5.699338 4.992705 6.805577 6.223949 7.036262 34 H 6.921582 6.437946 8.156835 7.749696 8.526886 35 H 6.170789 4.572763 7.095829 5.753436 6.921190 36 H 7.649782 6.266603 8.689793 7.495030 8.626092 37 H 6.513926 5.464367 7.587814 6.704140 7.674515 38 H 6.889918 5.285912 7.752681 6.363109 7.526823 39 H 8.694265 6.918761 9.574094 7.988489 9.264273 40 H 11.120960 10.205852 12.350384 11.529918 12.542391 41 H 11.113013 9.383744 12.036153 10.452872 11.739903 42 H 9.186278 8.616905 10.345247 9.841776 10.648067 43 H 2.911305 4.307343 4.244288 5.305648 5.283323 44 H 9.822303 8.478632 10.597168 9.359934 10.388438 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353769 3.321064 0.000000 34 H 9.896278 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717408 4.515154 1.770931 37 H 8.972071 2.479232 4.892860 4.822441 1.768374 38 H 8.698475 4.021748 2.540862 3.480894 3.450641 39 H 10.410062 4.273445 4.487586 4.651953 3.447232 40 H 13.895256 4.515571 6.118432 4.701898 6.463246 41 H 12.877272 5.761165 6.552453 6.205405 5.490124 42 H 11.947971 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594620 5.160999 5.901273 44 H 11.411777 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835719 5.863948 6.895713 6.655759 46 H 4.585742 5.542425 4.546424 5.975035 3.686270 47 H 2.666960 8.938336 7.671299 8.973340 8.122370 48 H 2.667270 8.012598 6.738347 8.308549 5.951015 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386701 0.000000 40 H 4.987682 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208423 6.989267 4.556681 5.338027 4.228551 43 H 6.830613 5.666808 6.563652 8.233915 9.337638 44 H 7.101286 8.264537 3.740180 4.576379 6.584162 45 H 7.984606 6.762866 7.384492 9.194503 11.159274 46 H 5.409914 4.812813 4.422500 5.913453 9.450803 47 H 9.684514 8.516944 8.763532 10.624105 13.250551 48 H 7.715698 7.083212 6.482921 7.969859 11.868050 41 42 43 44 45 41 H 0.000000 42 H 6.128280 0.000000 43 H 10.392204 7.464399 0.000000 44 H 5.476654 4.155445 9.289781 0.000000 45 H 11.552519 9.163662 2.249089 10.215576 0.000000 46 H 8.370965 8.092449 4.774350 7.763948 4.281442 47 H 13.082163 11.136254 4.693239 11.498783 2.449257 48 H 10.394259 10.294734 6.323541 9.403970 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258380601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860171707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2794 2596. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000710 -0.000003363 -0.000001990 2 9 0.000000375 -0.000003524 -0.000000933 3 9 0.000000220 -0.000000189 -0.000000670 4 8 -0.000000326 0.000001444 0.000000616 5 7 -0.000000790 -0.000001810 0.000003052 6 7 0.000000276 0.000000172 -0.000001473 7 7 -0.000000695 -0.000000231 0.000003984 8 7 -0.000001137 -0.000002483 0.000005417 9 7 -0.000000397 0.000005181 0.000000577 10 6 0.000000057 -0.000000283 0.000000011 11 6 0.000000471 -0.000000701 -0.000001895 12 6 -0.000000256 -0.000001906 0.000001327 13 6 0.000000073 -0.000000292 -0.000000123 14 6 0.000000720 0.000001042 -0.000003235 15 6 0.000000536 -0.000001017 -0.000001789 16 6 0.000000174 -0.000001894 -0.000000647 17 6 -0.000000075 0.000001356 0.000000071 18 6 0.000000271 -0.000000664 -0.000001342 19 6 0.000000400 -0.000001898 -0.000000780 20 6 -0.000000062 0.000001418 -0.000000100 21 6 -0.000000789 -0.000003017 0.000003681 22 6 0.000000465 -0.000002464 -0.000001561 23 6 0.000000063 -0.000000247 -0.000000513 24 6 0.000000248 0.000000629 -0.000000921 25 6 -0.000001236 -0.000000712 0.000005170 26 6 0.000000268 -0.000000037 -0.000000910 27 6 0.000000022 0.000002519 -0.000000602 28 6 0.000000092 0.000001136 -0.000000591 29 6 -0.000000115 0.000003682 -0.000000077 30 6 -0.000000108 0.000003015 -0.000000226 31 6 -0.000000395 0.000004221 0.000000338 32 1 0.000000720 -0.000001930 -0.000002489 33 1 -0.000000322 -0.000001662 0.000001690 34 1 0.000000000 -0.000003284 0.000000725 35 1 0.000000509 0.000002242 -0.000002653 36 1 0.000000727 0.000001334 -0.000003303 37 1 0.000001041 0.000000740 -0.000004553 38 1 -0.000000517 0.000001450 0.000001919 39 1 -0.000000203 0.000002626 0.000000392 40 1 0.000000443 -0.000003180 -0.000001169 41 1 -0.000000170 0.000002701 0.000000106 42 1 -0.000000454 -0.000004363 0.000002985 43 1 0.000000562 -0.000003422 -0.000001671 44 1 -0.000001521 0.000000419 0.000006271 45 1 0.000000390 -0.000001484 -0.000001318 46 1 -0.000000046 0.000003012 -0.000000454 47 1 0.000000110 0.000000594 -0.000000597 48 1 -0.000000326 0.000005125 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000001891 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 0.000000041 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= -6.82D-12 DEPred=-1.35D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.60306936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.357017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570495 2.601823 2 9 0 -3.556458 -0.945763 1.733656 3 9 0 -6.924672 -0.955659 -1.506395 4 8 0 -0.782368 0.315556 -1.214378 5 7 0 -2.183198 1.986168 0.810105 6 7 0 1.563179 -1.044154 0.236813 7 7 0 -1.974629 2.727573 -0.298775 8 7 0 -3.796990 3.457328 0.804346 9 7 0 8.658710 0.774852 -1.744836 10 6 0 -1.502786 -0.184658 -0.115626 11 6 0 -0.864154 -1.546697 0.272600 12 6 0 -1.375823 0.813213 1.054999 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773669 -2.474241 -0.935798 15 6 0 0.491475 -1.365339 0.888591 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407583 -0.220031 -1.795905 18 6 0 2.655858 -0.935368 1.065365 19 6 0 -5.260857 -0.963160 0.138687 20 6 0 -4.734908 -0.405255 -2.157414 21 6 0 -3.278577 2.424587 1.443634 22 6 0 2.396178 -1.184052 2.385800 23 6 0 -5.638401 -0.773936 -1.178610 24 6 0 3.952388 -0.572936 0.483674 25 6 0 -2.967421 3.596912 -0.254024 26 6 0 5.120586 -0.540748 1.252544 27 6 0 4.028794 -0.250297 -0.875040 28 6 0 6.331271 -0.193764 0.685549 29 6 0 5.234919 0.097364 -1.453366 30 6 0 6.394924 0.127953 -0.674333 31 6 0 7.643814 0.485027 -1.264972 32 1 0 -1.519382 -1.987156 1.024910 33 1 0 -0.332476 1.112532 1.137391 34 1 0 -1.699294 0.378648 1.995724 35 1 0 -0.097707 -2.051118 -1.674385 36 1 0 -1.754207 -2.608769 -1.389377 37 1 0 -0.395085 -3.448612 -0.632404 38 1 0 -1.020622 1.253171 -1.304463 39 1 0 -2.679141 0.062832 -2.540883 40 1 0 -5.972219 -1.247833 0.898218 41 1 0 -5.068741 -0.268233 -3.174905 42 1 0 -3.646990 1.972232 2.349092 43 1 0 3.070683 -1.162160 3.224198 44 1 0 -3.088523 4.355634 -1.008769 45 1 0 5.089016 -0.794056 2.302682 46 1 0 3.126118 -0.275700 -1.466813 47 1 0 7.228943 -0.172638 1.286112 48 1 0 5.285623 0.346060 -2.503501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942333 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075118 4.852510 7 N 5.854571 4.486241 6.287088 2.842120 1.350110 8 N 7.009102 4.506516 5.881869 4.799368 2.183729 9 N 9.329629 12.816815 15.680986 9.467116 11.204551 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544993 2.882661 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804039 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310850 5.658356 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786238 3.394199 5.781241 4.212375 1.339189 22 C 1.710787 5.992992 10.103445 5.031228 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064235 5.107907 6.655899 25 C 6.973532 4.993368 6.160696 4.057590 2.083716 26 C 4.694501 8.699805 12.364147 6.454752 7.741209 27 C 4.962213 8.051398 10.994297 4.856193 6.813981 28 C 6.065377 9.971520 13.457530 7.380581 8.789983 29 C 6.276755 9.409226 12.205217 6.025982 7.982440 30 C 6.749416 10.294721 13.389480 7.200025 8.901724 31 C 8.172471 11.682681 14.641539 8.428038 10.155271 32 H 2.789562 2.395099 6.057116 3.295464 4.034117 33 H 3.240568 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979910 6.916336 2.506294 5.178961 36 H 4.821522 3.970772 5.429564 3.086547 5.112261 37 H 3.909515 4.675122 7.043733 3.828529 5.900425 38 H 5.132727 4.527244 6.306942 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328355 3.895421 40 H 6.936103 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647360 2.983564 5.846411 4.863019 2.123997 43 H 2.443170 6.796141 11.060211 6.060577 6.583546 44 H 7.927237 5.987042 6.570655 4.656486 3.121263 45 H 4.424296 8.665508 12.604122 6.933548 7.927328 46 H 4.889413 7.439677 10.073841 3.961005 6.203969 47 H 6.763422 10.822332 14.447699 8.406656 9.668268 48 H 7.096962 9.889626 12.319903 6.203489 8.333860 6 7 8 9 10 6 N 0.000000 7 N 5.198929 0.000000 8 N 7.022595 2.251759 0.000000 9 N 7.588299 10.907433 12.993786 0.000000 10 C 3.203605 2.955887 4.401566 10.335908 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571690 2.419927 3.593915 10.417889 1.543447 13 C 4.634503 3.282763 4.147003 11.753357 1.526402 14 C 2.980104 5.376521 6.881286 10.009042 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503392 4.073999 4.243037 12.870096 2.558148 17 C 5.433193 3.603211 4.520610 12.107346 2.540244 18 C 1.375602 6.059656 7.810452 6.845168 4.387782 19 C 6.825221 4.961066 4.703905 14.153540 3.846275 20 C 6.768043 4.570372 4.956941 13.451836 3.829383 21 C 6.077103 2.197288 1.320604 12.465424 3.520353 22 C 2.309027 6.450714 7.899287 7.753629 4.738971 23 C 7.344330 5.143725 5.022600 14.391898 4.310510 24 C 2.447715 6.828991 8.740637 5.378871 5.501713 25 C 6.504363 1.320374 1.351967 12.056262 4.057656 26 C 3.733668 7.964332 9.783080 4.820105 6.772574 27 C 2.818810 6.726134 8.820982 4.821161 5.583852 28 C 4.864076 8.859519 10.766906 3.501709 7.874923 29 C 4.200173 7.760713 9.897576 3.502326 6.875010 30 C 5.054680 8.772028 10.823416 2.586346 7.923617 31 C 6.447316 9.923557 12.000361 1.159432 9.242823 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009293 2.714332 4.196647 9.447894 2.149971 34 H 3.970121 3.295145 3.911263 11.019847 2.194021 35 H 2.724921 5.315169 7.083204 9.201408 2.808496 36 H 4.012177 5.451106 6.766308 10.954638 2.749904 37 H 3.220520 6.383692 7.831297 10.052182 3.485320 38 H 3.785401 2.023709 4.124755 9.701144 1.926958 39 H 5.190211 3.553059 4.895176 11.388044 2.706831 40 H 7.567110 5.763452 5.184494 15.004702 4.704684 41 H 7.498282 5.178852 5.597464 13.841099 4.699171 42 H 6.380139 3.221573 2.148080 13.023987 3.914668 43 H 3.348277 7.279872 8.623241 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302897 4.891474 45 H 4.094129 8.310507 9.963954 5.620194 7.047797 46 H 2.436317 6.033372 8.186763 5.638310 4.822939 47 H 5.827645 9.778999 11.618087 3.482617 8.843534 48 H 4.826863 7.952589 10.154590 3.483841 7.215685 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482840 17 C 3.536634 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535130 6.990657 5.288240 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638944 8.275038 6.577954 4.716045 27 C 5.190248 5.836608 7.009416 5.292757 4.106865 28 C 7.333151 7.781375 9.375356 7.636067 5.959616 29 C 6.548328 7.106775 8.274730 6.556231 5.488581 30 C 7.509684 7.990287 9.379767 7.630760 6.286761 31 C 8.881304 9.319004 10.677039 8.928586 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193994 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756029 6.230378 5.513560 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334662 6.777476 8.535785 6.905205 4.843904 46 H 4.534673 5.273778 6.173953 4.508203 3.698186 47 H 8.271243 8.664139 10.352612 8.618356 6.853760 48 H 7.007783 7.566771 8.529125 6.864897 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408039 4.183929 6.830074 4.136321 4.805877 22 C 6.629361 7.218008 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524540 4.140071 7.341908 5.119406 4.771189 26 C 9.088657 9.062316 2.503128 10.449568 10.429619 27 C 8.083613 7.493237 2.473752 9.371949 8.858384 28 C 10.279479 10.050053 3.768673 11.630496 11.427488 29 C 9.398930 8.655109 3.749947 10.668676 10.007286 30 C 10.423456 9.872596 4.258852 11.734937 11.240863 31 C 11.765865 11.086585 5.685746 13.061318 12.442742 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704456 34 H 2.948088 4.201561 4.643227 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579337 4.944271 36 H 3.389059 2.933426 5.317396 4.164085 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348684 4.695139 7.058894 4.013350 5.210049 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392496 4.653826 8.080511 5.858777 5.166821 45 H 9.207567 9.450932 2.733346 10.575034 10.795977 46 H 7.326676 6.542220 2.658615 8.566888 7.892366 47 H 11.205721 11.074147 4.641507 12.567283 12.451735 48 H 9.739394 8.740308 4.614599 10.950957 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761879 8.799300 0.000000 24 C 7.886288 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205123 8.112681 0.000000 26 C 8.909303 3.020018 11.032710 1.398887 9.209008 27 C 8.119663 3.764361 9.686125 1.398585 8.008352 28 C 9.988976 4.399600 12.127850 2.417356 10.085519 29 C 9.289144 4.943650 10.911633 2.417915 8.997980 30 C 10.165478 5.203435 12.077608 2.792527 9.993190 31 C 11.419154 6.606939 13.342027 4.219440 11.104240 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650614 3.879576 34 H 2.642878 4.400805 5.188584 5.927337 4.126345 35 H 6.314421 4.843178 5.707563 4.821360 6.492528 36 H 5.973637 5.788565 4.300930 6.341780 6.424281 37 H 6.864323 4.693500 5.911395 5.330635 7.509959 38 H 3.744678 5.588615 5.044689 5.591326 3.222820 39 H 4.670502 7.182325 3.363508 7.316374 4.219307 40 H 4.586922 8.499826 2.156208 9.956162 5.816187 41 H 5.637985 9.353351 2.136689 9.739549 5.280761 42 H 1.077129 6.817871 4.894062 8.228501 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438334 44 H 3.127194 8.502539 5.730900 8.723109 1.077017 45 H 9.006345 2.722202 11.278177 2.156294 9.524889 46 H 7.535408 4.024990 8.783398 2.139035 7.321147 47 H 10.824896 5.058447 13.115066 3.397051 10.979406 48 H 9.656380 5.881785 11.060923 3.397835 9.151007 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699341 4.992781 6.805593 6.224025 7.036310 34 H 6.921588 6.438001 8.156849 7.749752 8.526923 35 H 6.170795 4.572737 7.095831 5.753410 6.921178 36 H 7.649787 6.266581 8.689794 7.495008 8.626081 37 H 6.513934 5.464320 7.587813 6.704094 7.674490 38 H 6.889911 5.285964 7.752683 6.363164 7.526852 39 H 8.694260 6.918777 9.574092 7.988507 9.264281 40 H 11.120964 10.205870 12.350391 11.529937 12.542405 41 H 11.113008 9.383754 12.036151 10.452883 11.739908 42 H 9.186288 8.616979 10.345270 9.841856 10.648122 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822300 8.478720 10.597182 9.360033 10.388499 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353821 3.321063 0.000000 34 H 9.896319 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515151 1.770931 37 H 8.972043 2.479231 4.892864 4.822441 1.768374 38 H 8.698509 4.021748 2.540861 3.480893 3.450643 39 H 10.410072 4.273450 4.487584 4.651950 3.447231 40 H 13.895271 4.515574 6.118433 4.701898 6.463238 41 H 12.877278 5.761171 6.552451 6.205403 5.490119 42 H 11.948034 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156178 4.594614 5.161000 5.901276 44 H 11.411849 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863920 6.895696 6.655777 46 H 4.585742 5.542421 4.546530 5.975109 3.686223 47 H 2.666959 8.938338 7.671299 8.973343 8.122378 48 H 2.667270 8.012595 6.738443 8.308619 5.950978 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208410 6.989260 4.556679 5.338014 4.228539 43 H 6.830616 5.666815 6.563639 8.233908 9.337644 44 H 7.101280 8.264533 3.740178 4.576365 6.584159 45 H 7.984622 6.762896 7.384464 9.194490 11.159272 46 H 5.409878 4.812741 4.422585 5.913481 9.450828 47 H 9.684521 8.516954 8.763522 10.624098 13.250554 48 H 7.715666 7.083148 6.482999 7.969886 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.392201 7.464406 0.000000 44 H 5.476638 4.155445 9.289773 0.000000 45 H 11.552509 9.163641 2.249081 10.215535 0.000000 46 H 8.370982 8.092547 4.774355 7.764072 4.281443 47 H 13.082157 11.136261 4.693235 11.498775 2.449256 48 H 10.394277 10.294837 6.323545 9.404108 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251585546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853376566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2327 2219. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000613 -0.000003287 -0.000002143 2 9 0.000000418 -0.000003551 -0.000000886 3 9 0.000000125 -0.000000201 -0.000000699 4 8 -0.000000114 0.000001367 0.000000638 5 7 -0.000000447 -0.000001838 0.000002969 6 7 0.000000372 0.000000191 -0.000001332 7 7 -0.000001199 -0.000000252 0.000004039 8 7 -0.000001068 -0.000002205 0.000004855 9 7 -0.000000416 0.000005234 0.000000601 10 6 -0.000000016 -0.000000387 -0.000000038 11 6 0.000000510 -0.000000612 -0.000001943 12 6 -0.000000190 -0.000001886 0.000001369 13 6 0.000000047 -0.000000316 -0.000000267 14 6 0.000000695 0.000001007 -0.000003163 15 6 0.000000415 -0.000001110 -0.000001750 16 6 0.000000324 -0.000001896 -0.000000630 17 6 -0.000000100 0.000001338 0.000000078 18 6 0.000000425 -0.000000531 -0.000001317 19 6 0.000000185 -0.000001916 -0.000000844 20 6 -0.000000042 0.000001402 -0.000000069 21 6 -0.000000649 -0.000003083 0.000003705 22 6 0.000000579 -0.000002523 -0.000001752 23 6 0.000000209 -0.000000202 -0.000000542 24 6 0.000000126 0.000000612 -0.000000929 25 6 -0.000001202 -0.000000522 0.000005385 26 6 0.000000196 -0.000000069 -0.000001018 27 6 -0.000000046 0.000002497 -0.000000379 28 6 0.000000067 0.000001101 -0.000000557 29 6 -0.000000220 0.000003702 -0.000000117 30 6 -0.000000133 0.000002990 -0.000000050 31 6 -0.000000168 0.000004213 0.000000192 32 1 0.000000655 -0.000001875 -0.000002469 33 1 -0.000000308 -0.000001678 0.000001681 34 1 -0.000000030 -0.000003303 0.000000826 35 1 0.000000527 0.000002276 -0.000002680 36 1 0.000000711 0.000001323 -0.000003324 37 1 0.000001052 0.000000728 -0.000004567 38 1 -0.000000547 0.000001451 0.000001934 39 1 -0.000000261 0.000002583 0.000000432 40 1 0.000000431 -0.000003178 -0.000001136 41 1 -0.000000167 0.000002690 0.000000147 42 1 -0.000000565 -0.000004457 0.000003209 43 1 0.000000584 -0.000003420 -0.000001671 44 1 -0.000001522 0.000000325 0.000006374 45 1 0.000000386 -0.000001520 -0.000001300 46 1 -0.000000046 0.000003036 -0.000000467 47 1 0.000000118 0.000000582 -0.000000619 48 1 -0.000000317 0.000005170 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001891 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 0.000000042 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.23D-11 DEPred=-1.36D-11 R=-9.05D-01 Trust test=-9.05D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.83207555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.496907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570526 2.601825 2 9 0 -3.556453 -0.945738 1.733665 3 9 0 -6.924680 -0.955650 -1.506373 4 8 0 -0.782365 0.315525 -1.214393 5 7 0 -2.183173 1.986171 0.810079 6 7 0 1.563172 -1.044161 0.236819 7 7 0 -1.974606 2.727561 -0.298811 8 7 0 -3.796947 3.457350 0.804320 9 7 0 8.658685 0.774919 -1.744821 10 6 0 -1.502783 -0.184671 -0.115634 11 6 0 -0.864160 -1.546711 0.272605 12 6 0 -1.375807 0.813210 1.054981 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773679 -2.474267 -0.935785 15 6 0 0.491470 -1.365355 0.888595 16 6 0 -3.929329 -0.768447 0.445793 17 6 0 -3.407586 -0.220053 -1.795906 18 6 0 2.655852 -0.935381 1.065370 19 6 0 -5.260859 -0.963142 0.138704 20 6 0 -4.734915 -0.405272 -2.157407 21 6 0 -3.278541 2.424609 1.443614 22 6 0 2.396175 -1.184079 2.385803 23 6 0 -5.638406 -0.773933 -1.178595 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967386 3.596913 -0.254059 26 6 0 5.120588 -0.540804 1.252536 27 6 0 4.028770 -0.250226 -0.875018 28 6 0 6.331269 -0.193803 0.685544 29 6 0 5.234891 0.097452 -1.453341 30 6 0 6.394907 0.127986 -0.674322 31 6 0 7.643793 0.485079 -1.264959 32 1 0 -1.519391 -1.987159 1.024918 33 1 0 -0.332457 1.112520 1.137365 34 1 0 -1.699278 0.378658 1.995712 35 1 0 -0.097714 -2.051153 -1.674375 36 1 0 -1.754218 -2.608793 -1.389364 37 1 0 -0.395101 -3.448636 -0.632382 38 1 0 -1.020615 1.253141 -1.304488 39 1 0 -2.679146 0.062795 -2.540890 40 1 0 -5.972220 -1.247800 0.898241 41 1 0 -5.068750 -0.268262 -3.174899 42 1 0 -3.646952 1.972268 2.349080 43 1 0 3.070681 -1.162190 3.224200 44 1 0 -3.088486 4.355629 -1.008811 45 1 0 5.089029 -0.794171 2.302660 46 1 0 3.126084 -0.275588 -1.466779 47 1 0 7.228949 -0.172721 1.286095 48 1 0 5.285583 0.346203 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942351 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852487 7 N 5.854592 4.486238 6.287089 2.842120 1.350110 8 N 7.009118 4.506518 5.881886 4.799372 2.183729 9 N 9.329629 12.816791 15.680976 9.467092 11.204487 10 C 3.788365 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156429 7.804038 2.978351 4.288659 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310849 5.658339 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786252 3.394202 5.781255 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031237 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621286 11.064230 5.107898 6.655866 25 C 6.973551 4.993368 6.160706 4.057593 2.083716 26 C 4.694502 8.699798 12.364148 6.454757 7.741207 27 C 4.962211 8.051370 10.994284 4.856157 6.813901 28 C 6.065377 9.971509 13.457529 7.380580 8.789966 29 C 6.276753 9.409196 12.205204 6.025945 7.982355 30 C 6.749415 10.294700 13.389472 7.200005 8.901671 31 C 8.172471 11.682658 14.641529 8.428015 10.155211 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240590 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979915 6.916344 2.506291 5.178961 36 H 4.821515 3.970782 5.429572 3.086543 5.112264 37 H 3.909499 4.675128 7.043737 3.828527 5.900426 38 H 5.132744 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895428 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647371 2.983570 5.846428 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060587 6.583550 44 H 7.927257 5.987041 6.570665 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933567 7.927359 46 H 4.889409 7.439640 10.073823 3.960946 6.203857 47 H 6.763424 10.822327 14.447701 8.406663 9.668270 48 H 7.096959 9.889589 12.319884 6.203438 8.333749 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907366 12.993704 0.000000 10 C 3.203596 2.955887 4.401571 10.335884 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571668 2.419928 3.593915 10.417840 1.543447 13 C 4.634497 3.282764 4.147013 11.753338 1.526402 14 C 2.980113 5.376521 6.881293 10.009058 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073998 4.243045 12.870077 2.558148 17 C 5.433190 3.603215 4.520627 12.107332 2.540244 18 C 1.375602 6.059643 7.810432 6.845167 4.387776 19 C 6.825216 4.961065 4.703917 14.153523 3.846275 20 C 6.768042 4.570375 4.956961 13.451825 3.829383 21 C 6.077080 2.197288 1.320604 12.465351 3.520357 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022617 14.391886 4.310510 24 C 2.447714 6.828962 8.740599 5.378871 5.501702 25 C 6.504343 1.320374 1.351967 12.056183 4.057660 26 C 3.733666 7.964337 9.783075 4.820105 6.772574 27 C 2.818810 6.726050 8.820892 4.821162 5.583819 28 C 4.864074 8.859507 10.766884 3.501709 7.874918 29 C 4.200172 7.760622 9.897477 3.502326 6.874977 30 C 5.054678 8.771974 10.823351 2.586346 7.923597 31 C 6.447315 9.923495 12.000285 1.159432 9.242801 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009264 2.714334 4.196646 9.447837 2.149971 34 H 3.970100 3.295146 3.911263 11.019801 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451106 6.766320 10.954652 2.749904 37 H 3.220535 6.383692 7.831304 10.052213 3.485320 38 H 3.785390 2.023709 4.124758 9.701105 1.926957 39 H 5.190210 3.553066 4.895193 11.388031 2.706832 40 H 7.567105 5.763450 5.184503 15.004685 4.704684 41 H 7.498281 5.178857 5.597485 13.841092 4.699171 42 H 6.380116 3.221573 2.148081 13.023915 3.914673 43 H 3.348277 7.279882 8.623241 7.724594 5.746878 44 H 7.235140 2.096529 2.143890 12.302814 4.891477 45 H 4.094126 8.310547 9.963987 5.620195 7.047810 46 H 2.436318 6.033249 8.186641 5.638310 4.822891 47 H 5.827643 9.779007 11.618086 3.482617 8.843536 48 H 4.826863 7.952465 10.154458 3.483841 7.215641 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496033 24 C 4.918520 5.535102 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577949 4.716044 27 C 5.190248 5.836544 7.009392 5.292784 4.106864 28 C 7.333149 7.781361 9.375352 7.636066 5.959615 29 C 6.548327 7.106710 8.274704 6.556258 5.488580 30 C 7.509682 7.990245 9.379751 7.630774 6.286759 31 C 8.881303 9.318958 10.677021 8.928601 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647362 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756040 6.230386 5.513554 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334659 6.777499 8.535794 6.905186 4.843901 46 H 4.534673 5.273688 6.173917 4.508248 3.698185 47 H 8.271241 8.664139 10.352614 8.618348 6.853759 48 H 7.007783 7.566687 8.529091 6.864935 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183943 6.830053 4.136331 4.805893 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227948 9.081438 25 C 4.524544 4.140084 7.341893 5.119412 4.771203 26 C 9.088655 9.062319 2.503127 10.449566 10.429622 27 C 8.083590 7.493219 2.473752 9.371930 8.858370 28 C 10.279473 10.050053 3.768673 11.630491 11.427489 29 C 9.398905 8.655089 3.749946 10.668656 10.007270 30 C 10.423439 9.872586 4.258851 11.734924 11.240855 31 C 11.765847 11.086573 5.685745 13.061303 12.442732 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643209 4.234827 5.203655 35 H 4.563082 3.784567 4.041445 5.579344 4.944277 36 H 3.389068 2.933425 5.317400 4.164095 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695154 7.058872 4.013364 5.210066 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653838 8.080497 5.858781 5.166835 45 H 9.207573 9.450943 2.733346 10.575038 10.795986 46 H 7.326643 6.542191 2.658613 8.566862 7.892344 47 H 11.205720 11.074152 4.641507 12.567282 12.451739 48 H 9.739362 8.740279 4.614599 10.950930 10.054593 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886251 2.532456 9.735847 0.000000 25 C 2.086434 7.654707 5.205133 8.112647 0.000000 26 C 8.909296 3.020020 11.032711 1.398886 9.209009 27 C 8.119580 3.764359 9.686110 1.398585 8.008262 28 C 9.988954 4.399601 12.127847 2.417355 10.085502 29 C 9.289055 4.943648 10.911617 2.417915 8.997880 30 C 10.165418 5.203435 12.077598 2.792526 9.993127 31 C 11.419086 6.606939 13.342016 4.219440 11.104168 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778677 6.088963 4.650579 3.879577 34 H 2.642877 4.400802 5.188586 5.927309 4.126346 35 H 6.314425 4.843176 5.707570 4.821367 6.492531 36 H 5.973647 5.788563 4.300937 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330650 7.509963 38 H 3.744681 5.588626 5.044688 5.591312 3.222822 39 H 4.670516 7.182331 3.363508 7.316372 4.219321 40 H 4.586930 8.499820 2.156208 9.956152 5.816190 41 H 5.638001 9.353354 2.136689 9.739548 5.280777 42 H 1.077129 6.817864 4.894078 8.228463 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502545 5.730910 8.723077 1.077017 45 H 9.006372 2.722205 11.278183 2.156294 9.524928 46 H 7.535296 4.024986 8.783376 2.139035 7.321020 47 H 10.824892 5.058449 13.115067 3.397051 10.979411 48 H 9.656263 5.881783 11.060901 3.397835 9.150871 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992701 6.805576 6.223945 7.036259 34 H 6.921581 6.437943 8.156834 7.749693 8.526884 35 H 6.170789 4.572765 7.095829 5.753437 6.921191 36 H 7.649782 6.266605 8.689793 7.495031 8.626093 37 H 6.513926 5.464370 7.587814 6.704143 7.674516 38 H 6.889919 5.285909 7.752681 6.363106 7.526821 39 H 8.694266 6.918760 9.574094 7.988488 9.264273 40 H 11.120960 10.205851 12.350384 11.529917 12.542391 41 H 11.113013 9.383743 12.036153 10.452871 11.739903 42 H 9.186277 8.616901 10.345245 9.841772 10.648063 43 H 2.911305 4.307342 4.244288 5.305648 5.283323 44 H 9.822303 8.478628 10.597167 9.359929 10.388435 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353766 3.321064 0.000000 34 H 9.896276 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972073 2.479232 4.892860 4.822441 1.768374 38 H 8.698474 4.021748 2.540862 3.480894 3.450641 39 H 10.410062 4.273445 4.487586 4.651953 3.447233 40 H 13.895255 4.515571 6.118432 4.701898 6.463246 41 H 12.877272 5.761165 6.552453 6.205405 5.490125 42 H 11.947968 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594620 5.160998 5.901273 44 H 11.411774 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863949 6.895713 6.655758 46 H 4.585742 5.542425 4.546418 5.975032 3.686273 47 H 2.666960 8.938336 7.671299 8.973339 8.122369 48 H 2.667270 8.012598 6.738342 8.308545 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052685 4.603196 2.386701 0.000000 40 H 4.987683 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338028 4.228551 43 H 6.830613 5.666808 6.563653 8.233915 9.337637 44 H 7.101286 8.264537 3.740180 4.576380 6.584162 45 H 7.984605 6.762865 7.384494 9.194504 11.159274 46 H 5.409916 4.812817 4.422495 5.913452 9.450802 47 H 9.684514 8.516943 8.763533 10.624106 13.250551 48 H 7.715700 7.083215 6.482917 7.969858 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128281 0.000000 43 H 10.392204 7.464399 0.000000 44 H 5.476655 4.155445 9.289781 0.000000 45 H 11.552519 9.163662 2.249090 10.215578 0.000000 46 H 8.370964 8.092444 4.774350 7.763942 4.281442 47 H 13.082163 11.136253 4.693239 11.498783 2.449257 48 H 10.394259 10.294729 6.323541 9.403963 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258765903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860557012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2598 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2032 112. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000715 -0.000003370 -0.000001986 2 9 0.000000377 -0.000003523 -0.000000930 3 9 0.000000223 -0.000000188 -0.000000669 4 8 -0.000000335 0.000001443 0.000000611 5 7 -0.000000796 -0.000001817 0.000003050 6 7 0.000000274 0.000000169 -0.000001477 7 7 -0.000000674 -0.000000219 0.000003995 8 7 -0.000001134 -0.000002475 0.000005434 9 7 -0.000000396 0.000005179 0.000000576 10 6 0.000000059 -0.000000278 0.000000017 11 6 0.000000471 -0.000000707 -0.000001896 12 6 -0.000000260 -0.000001908 0.000001326 13 6 0.000000079 -0.000000291 -0.000000123 14 6 0.000000720 0.000001045 -0.000003236 15 6 0.000000533 -0.000001008 -0.000001789 16 6 0.000000173 -0.000001892 -0.000000648 17 6 -0.000000075 0.000001357 0.000000071 18 6 0.000000271 -0.000000670 -0.000001344 19 6 0.000000400 -0.000001898 -0.000000780 20 6 -0.000000061 0.000001418 -0.000000101 21 6 -0.000000798 -0.000003015 0.000003672 22 6 0.000000461 -0.000002457 -0.000001555 23 6 0.000000060 -0.000000250 -0.000000513 24 6 0.000000250 0.000000628 -0.000000921 25 6 -0.000001248 -0.000000733 0.000005158 26 6 0.000000269 -0.000000035 -0.000000909 27 6 0.000000022 0.000002518 -0.000000603 28 6 0.000000092 0.000001137 -0.000000593 29 6 -0.000000111 0.000003682 -0.000000077 30 6 -0.000000107 0.000003016 -0.000000227 31 6 -0.000000402 0.000004221 0.000000342 32 1 0.000000721 -0.000001932 -0.000002489 33 1 -0.000000321 -0.000001663 0.000001690 34 1 -0.000000001 -0.000003280 0.000000724 35 1 0.000000508 0.000002240 -0.000002652 36 1 0.000000728 0.000001334 -0.000003303 37 1 0.000001040 0.000000740 -0.000004553 38 1 -0.000000517 0.000001451 0.000001918 39 1 -0.000000201 0.000002628 0.000000392 40 1 0.000000443 -0.000003181 -0.000001169 41 1 -0.000000170 0.000002701 0.000000105 42 1 -0.000000452 -0.000004363 0.000002982 43 1 0.000000561 -0.000003423 -0.000001671 44 1 -0.000001521 0.000000421 0.000006270 45 1 0.000000391 -0.000001483 -0.000001319 46 1 -0.000000046 0.000003012 -0.000000454 47 1 0.000000109 0.000000594 -0.000000597 48 1 -0.000000327 0.000005124 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000044 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= 6.37D-12 DEPred=-1.50D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.98862757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 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2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.541807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570494 2.601824 2 9 0 -3.556458 -0.945763 1.733656 3 9 0 -6.924671 -0.955660 -1.506396 4 8 0 -0.782367 0.315556 -1.214377 5 7 0 -2.183198 1.986169 0.810106 6 7 0 1.563179 -1.044154 0.236813 7 7 0 -1.974629 2.727574 -0.298774 8 7 0 -3.796991 3.457328 0.804346 9 7 0 8.658710 0.774851 -1.744837 10 6 0 -1.502786 -0.184657 -0.115626 11 6 0 -0.864154 -1.546697 0.272600 12 6 0 -1.375824 0.813213 1.054999 13 6 0 -2.968340 -0.395536 -0.486548 14 6 0 -0.773669 -2.474241 -0.935798 15 6 0 0.491475 -1.365338 0.888591 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407582 -0.220031 -1.795905 18 6 0 2.655858 -0.935368 1.065365 19 6 0 -5.260856 -0.963160 0.138687 20 6 0 -4.734908 -0.405255 -2.157414 21 6 0 -3.278578 2.424587 1.443634 22 6 0 2.396178 -1.184051 2.385800 23 6 0 -5.638401 -0.773936 -1.178611 24 6 0 3.952389 -0.572936 0.483674 25 6 0 -2.967422 3.596911 -0.254023 26 6 0 5.120586 -0.540748 1.252544 27 6 0 4.028794 -0.250297 -0.875041 28 6 0 6.331271 -0.193764 0.685549 29 6 0 5.234920 0.097363 -1.453366 30 6 0 6.394924 0.127952 -0.674333 31 6 0 7.643815 0.485026 -1.264972 32 1 0 -1.519382 -1.987156 1.024910 33 1 0 -0.332477 1.112532 1.137392 34 1 0 -1.699295 0.378648 1.995724 35 1 0 -0.097707 -2.051117 -1.674385 36 1 0 -1.754207 -2.608769 -1.389377 37 1 0 -0.395085 -3.448611 -0.632404 38 1 0 -1.020622 1.253172 -1.304462 39 1 0 -2.679141 0.062833 -2.540883 40 1 0 -5.972219 -1.247834 0.898218 41 1 0 -5.068740 -0.268233 -3.174905 42 1 0 -3.646992 1.972231 2.349092 43 1 0 3.070683 -1.162159 3.224198 44 1 0 -3.088524 4.355635 -1.008768 45 1 0 5.089017 -0.794055 2.302682 46 1 0 3.126118 -0.275701 -1.466813 47 1 0 7.228943 -0.172638 1.286112 48 1 0 5.285624 0.346058 -2.503501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942333 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075118 4.852511 7 N 5.854571 4.486241 6.287088 2.842120 1.350110 8 N 7.009102 4.506516 5.881868 4.799368 2.183729 9 N 9.329629 12.816816 15.680986 9.467116 11.204553 10 C 3.788355 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544993 2.882662 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804039 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310850 5.658357 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786238 3.394199 5.781240 4.212375 1.339189 22 C 1.710787 5.992992 10.103445 5.031228 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064235 5.107907 6.655900 25 C 6.973531 4.993368 6.160695 4.057590 2.083716 26 C 4.694501 8.699805 12.364147 6.454752 7.741210 27 C 4.962213 8.051399 10.994297 4.856194 6.813982 28 C 6.065377 9.971520 13.457530 7.380581 8.789984 29 C 6.276755 9.409226 12.205217 6.025983 7.982441 30 C 6.749416 10.294721 13.389480 7.200025 8.901725 31 C 8.172471 11.682681 14.641538 8.428038 10.155273 32 H 2.789562 2.395099 6.057116 3.295464 4.034117 33 H 3.240568 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296040 6.430379 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178961 36 H 4.821522 3.970772 5.429564 3.086547 5.112260 37 H 3.909516 4.675122 7.043733 3.828529 5.900425 38 H 5.132726 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936103 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647360 2.983564 5.846410 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060577 6.583546 44 H 7.927236 5.987042 6.570655 4.656486 3.121263 45 H 4.424296 8.665509 12.604122 6.933548 7.927328 46 H 4.889413 7.439678 10.073841 3.961006 6.203971 47 H 6.763422 10.822333 14.447699 8.406656 9.668269 48 H 7.096962 9.889626 12.319902 6.203490 8.333862 6 7 8 9 10 6 N 0.000000 7 N 5.198929 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588299 10.907435 12.993788 0.000000 10 C 3.203606 2.955887 4.401566 10.335908 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571691 2.419927 3.593915 10.417890 1.543447 13 C 4.634503 3.282763 4.147003 11.753357 1.526402 14 C 2.980104 5.376521 6.881285 10.009042 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525775 16 C 5.503392 4.073999 4.243036 12.870097 2.558148 17 C 5.433193 3.603211 4.520610 12.107346 2.540244 18 C 1.375602 6.059656 7.810453 6.845168 4.387782 19 C 6.825221 4.961067 4.703905 14.153540 3.846275 20 C 6.768043 4.570372 4.956941 13.451836 3.829383 21 C 6.077104 2.197288 1.320604 12.465426 3.520353 22 C 2.309027 6.450714 7.899288 7.753629 4.738971 23 C 7.344330 5.143725 5.022599 14.391898 4.310510 24 C 2.447715 6.828992 8.740638 5.378871 5.501714 25 C 6.504364 1.320374 1.351967 12.056264 4.057656 26 C 3.733668 7.964333 9.783081 4.820105 6.772574 27 C 2.818810 6.726135 8.820983 4.821161 5.583852 28 C 4.864076 8.859520 10.766907 3.501709 7.874923 29 C 4.200173 7.760714 9.897578 3.502326 6.875010 30 C 5.054680 8.772029 10.823418 2.586346 7.923617 31 C 6.447316 9.923559 12.000362 1.159432 9.242823 32 H 3.318513 4.918136 5.905807 10.903840 2.133096 33 H 3.009293 2.714332 4.196647 9.447895 2.149972 34 H 3.970122 3.295145 3.911263 11.019848 2.194021 35 H 2.724921 5.315169 7.083204 9.201408 2.808496 36 H 4.012177 5.451106 6.766307 10.954637 2.749904 37 H 3.220520 6.383692 7.831297 10.052181 3.485320 38 H 3.785401 2.023709 4.124755 9.701144 1.926958 39 H 5.190211 3.553059 4.895175 11.388043 2.706831 40 H 7.567110 5.763452 5.184494 15.004702 4.704684 41 H 7.498282 5.178852 5.597463 13.841099 4.699171 42 H 6.380139 3.221573 2.148080 13.023989 3.914667 43 H 3.348277 7.279871 8.623241 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302899 4.891474 45 H 4.094129 8.310507 9.963955 5.620194 7.047797 46 H 2.436317 6.033373 8.186764 5.638310 4.822940 47 H 5.827645 9.778999 11.618088 3.482617 8.843535 48 H 4.826863 7.952591 10.154592 3.483841 7.215685 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394554 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994563 5.374468 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535130 6.990657 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638944 8.275038 6.577954 4.716045 27 C 5.190248 5.836609 7.009416 5.292756 4.106865 28 C 7.333151 7.781376 9.375356 7.636066 5.959616 29 C 6.548328 7.106776 8.274730 6.556230 5.488581 30 C 7.509684 7.990288 9.379767 7.630760 6.286761 31 C 8.881304 9.319005 10.677039 8.928586 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193994 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327189 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010413 45 H 6.334662 6.777476 8.535785 6.905205 4.843904 46 H 4.534673 5.273780 6.173953 4.508203 3.698186 47 H 8.271243 8.664140 10.352613 8.618355 6.853760 48 H 7.007783 7.566772 8.529125 6.864896 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183928 6.830075 4.136320 4.805877 22 C 6.629361 7.218008 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524540 4.140071 7.341908 5.119406 4.771189 26 C 9.088658 9.062316 2.503128 10.449568 10.429618 27 C 8.083614 7.493237 2.473752 9.371949 8.858384 28 C 10.279479 10.050053 3.768673 11.630497 11.427488 29 C 9.398930 8.655109 3.749947 10.668677 10.007286 30 C 10.423456 9.872596 4.258852 11.734937 11.240863 31 C 11.765865 11.086585 5.685746 13.061318 12.442742 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623428 5.440114 5.704456 34 H 2.948088 4.201561 4.643228 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579336 4.944271 36 H 3.389058 2.933426 5.317396 4.164084 3.785490 37 H 4.564711 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348683 4.695139 7.058895 4.013350 5.210048 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392496 4.653826 8.080511 5.858777 5.166821 45 H 9.207567 9.450932 2.733346 10.575034 10.795977 46 H 7.326676 6.542220 2.658615 8.566888 7.892366 47 H 11.205722 11.074147 4.641507 12.567283 12.451735 48 H 9.739394 8.740308 4.614599 10.950957 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761878 8.799300 0.000000 24 C 7.886289 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205123 8.112682 0.000000 26 C 8.909304 3.020018 11.032710 1.398887 9.209009 27 C 8.119665 3.764361 9.686125 1.398585 8.008353 28 C 9.988977 4.399600 12.127850 2.417356 10.085520 29 C 9.289146 4.943650 10.911633 2.417915 8.997981 30 C 10.165480 5.203435 12.077608 2.792527 9.993191 31 C 11.419156 6.606939 13.342027 4.219440 11.104242 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650615 3.879576 34 H 2.642878 4.400806 5.188584 5.927338 4.126345 35 H 6.314421 4.843178 5.707562 4.821360 6.492528 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693500 5.911395 5.330634 7.509958 38 H 3.744678 5.588615 5.044689 5.591327 3.222820 39 H 4.670501 7.182325 3.363508 7.316374 4.219306 40 H 4.586922 8.499826 2.156208 9.956162 5.816187 41 H 5.637984 9.353351 2.136689 9.739549 5.280761 42 H 1.077129 6.817872 4.894061 8.228502 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438334 44 H 3.127194 8.502539 5.730900 8.723109 1.077017 45 H 9.006346 2.722202 11.278177 2.156294 9.524890 46 H 7.535409 4.024990 8.783398 2.139035 7.321148 47 H 10.824897 5.058447 13.115066 3.397051 10.979407 48 H 9.656382 5.881785 11.060923 3.397835 9.151008 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699342 4.992782 6.805594 6.224026 7.036311 34 H 6.921589 6.438002 8.156850 7.749753 8.526924 35 H 6.170795 4.572736 7.095830 5.753409 6.921178 36 H 7.649787 6.266581 8.689794 7.495007 8.626081 37 H 6.513933 5.464320 7.587812 6.704093 7.674489 38 H 6.889911 5.285965 7.752684 6.363165 7.526853 39 H 8.694259 6.918777 9.574092 7.988507 9.264281 40 H 11.120964 10.205870 12.350391 11.529937 12.542405 41 H 11.113008 9.383754 12.036150 10.452883 11.739908 42 H 9.186289 8.616981 10.345272 9.841858 10.648124 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822300 8.478721 10.597182 9.360035 10.388500 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353822 3.321063 0.000000 34 H 9.896320 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515151 1.770931 37 H 8.972042 2.479231 4.892865 4.822441 1.768374 38 H 8.698510 4.021748 2.540861 3.480893 3.450643 39 H 10.410072 4.273450 4.487583 4.651950 3.447231 40 H 13.895271 4.515574 6.118433 4.701898 6.463238 41 H 12.877278 5.761171 6.552451 6.205403 5.490119 42 H 11.948035 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156178 4.594614 5.161000 5.901276 44 H 11.411851 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863921 6.895696 6.655777 46 H 4.585742 5.542421 4.546532 5.975111 3.686222 47 H 2.666959 8.938338 7.671300 8.973344 8.122378 48 H 2.667270 8.012594 6.738445 8.308621 5.950977 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987670 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989260 4.556679 5.338014 4.228539 43 H 6.830616 5.666815 6.563639 8.233908 9.337644 44 H 7.101280 8.264533 3.740177 4.576365 6.584159 45 H 7.984622 6.762896 7.384464 9.194490 11.159273 46 H 5.409877 4.812740 4.422585 5.913481 9.450828 47 H 9.684521 8.516954 8.763522 10.624098 13.250554 48 H 7.715665 7.083146 6.483000 7.969886 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392201 7.464407 0.000000 44 H 5.476637 4.155445 9.289772 0.000000 45 H 11.552509 9.163642 2.249081 10.215536 0.000000 46 H 8.370982 8.092549 4.774355 7.764074 4.281443 47 H 13.082157 11.136263 4.693235 11.498776 2.449256 48 H 10.394277 10.294839 6.323545 9.404109 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251459977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853250993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2598 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2249 2030. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000608 -0.000003279 -0.000002148 2 9 0.000000417 -0.000003552 -0.000000887 3 9 0.000000122 -0.000000202 -0.000000701 4 8 -0.000000105 0.000001368 0.000000641 5 7 -0.000000443 -0.000001830 0.000002972 6 7 0.000000374 0.000000195 -0.000001328 7 7 -0.000001219 -0.000000262 0.000004027 8 7 -0.000001072 -0.000002212 0.000004839 9 7 -0.000000417 0.000005235 0.000000602 10 6 -0.000000019 -0.000000393 -0.000000042 11 6 0.000000510 -0.000000607 -0.000001945 12 6 -0.000000186 -0.000001885 0.000001371 13 6 0.000000042 -0.000000318 -0.000000269 14 6 0.000000695 0.000001005 -0.000003161 15 6 0.000000416 -0.000001120 -0.000001748 16 6 0.000000326 -0.000001898 -0.000000628 17 6 -0.000000100 0.000001337 0.000000078 18 6 0.000000425 -0.000000526 -0.000001316 19 6 0.000000182 -0.000001916 -0.000000845 20 6 -0.000000044 0.000001402 -0.000000069 21 6 -0.000000641 -0.000003084 0.000003713 22 6 0.000000583 -0.000002530 -0.000001756 23 6 0.000000214 -0.000000200 -0.000000542 24 6 0.000000124 0.000000612 -0.000000930 25 6 -0.000001188 -0.000000503 0.000005397 26 6 0.000000195 -0.000000071 -0.000001020 27 6 -0.000000047 0.000002498 -0.000000376 28 6 0.000000066 0.000001100 -0.000000556 29 6 -0.000000222 0.000003702 -0.000000118 30 6 -0.000000134 0.000002990 -0.000000048 31 6 -0.000000160 0.000004214 0.000000188 32 1 0.000000653 -0.000001873 -0.000002469 33 1 -0.000000309 -0.000001677 0.000001680 34 1 -0.000000029 -0.000003305 0.000000828 35 1 0.000000528 0.000002277 -0.000002680 36 1 0.000000710 0.000001323 -0.000003324 37 1 0.000001052 0.000000727 -0.000004567 38 1 -0.000000546 0.000001451 0.000001935 39 1 -0.000000263 0.000002581 0.000000432 40 1 0.000000431 -0.000003178 -0.000001135 41 1 -0.000000167 0.000002689 0.000000148 42 1 -0.000000567 -0.000004458 0.000003212 43 1 0.000000585 -0.000003420 -0.000001672 44 1 -0.000001522 0.000000323 0.000006375 45 1 0.000000385 -0.000001520 -0.000001299 46 1 -0.000000046 0.000003036 -0.000000467 47 1 0.000000119 0.000000582 -0.000000619 48 1 -0.000000316 0.000005171 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000045 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.05D-11 DEPred=-1.54D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.20525873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -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 0.000285 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.659401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570528 2.601825 2 9 0 -3.556453 -0.945737 1.733665 3 9 0 -6.924680 -0.955650 -1.506372 4 8 0 -0.782365 0.315524 -1.214394 5 7 0 -2.183172 1.986171 0.810078 6 7 0 1.563171 -1.044162 0.236819 7 7 0 -1.974605 2.727561 -0.298812 8 7 0 -3.796946 3.457351 0.804319 9 7 0 8.658684 0.774922 -1.744821 10 6 0 -1.502783 -0.184672 -0.115634 11 6 0 -0.864160 -1.546711 0.272605 12 6 0 -1.375807 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773680 -2.474268 -0.935785 15 6 0 0.491470 -1.365356 0.888595 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407586 -0.220054 -1.795906 18 6 0 2.655851 -0.935382 1.065370 19 6 0 -5.260859 -0.963141 0.138704 20 6 0 -4.734915 -0.405273 -2.157407 21 6 0 -3.278539 2.424610 1.443613 22 6 0 2.396175 -1.184080 2.385803 23 6 0 -5.638407 -0.773933 -1.178594 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967385 3.596913 -0.254060 26 6 0 5.120588 -0.540806 1.252536 27 6 0 4.028769 -0.250223 -0.875017 28 6 0 6.331268 -0.193805 0.685544 29 6 0 5.234890 0.097455 -1.453340 30 6 0 6.394906 0.127988 -0.674322 31 6 0 7.643792 0.485081 -1.264959 32 1 0 -1.519391 -1.987159 1.024919 33 1 0 -0.332457 1.112520 1.137364 34 1 0 -1.699277 0.378658 1.995711 35 1 0 -0.097714 -2.051155 -1.674375 36 1 0 -1.754218 -2.608794 -1.389363 37 1 0 -0.395102 -3.448637 -0.632382 38 1 0 -1.020614 1.253140 -1.304489 39 1 0 -2.679146 0.062793 -2.540891 40 1 0 -5.972220 -1.247799 0.898242 41 1 0 -5.068750 -0.268263 -3.174898 42 1 0 -3.646950 1.972270 2.349080 43 1 0 3.070681 -1.162191 3.224200 44 1 0 -3.088485 4.355629 -1.008812 45 1 0 5.089029 -0.794175 2.302659 46 1 0 3.126083 -0.275584 -1.466778 47 1 0 7.228949 -0.172724 1.286094 48 1 0 5.285582 0.346209 -2.503462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279266 0.000000 5 N 4.942352 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075110 4.852486 7 N 5.854593 4.486237 6.287089 2.842120 1.350110 8 N 7.009119 4.506518 5.881887 4.799372 2.183729 9 N 9.329629 12.816790 15.680975 9.467091 11.204484 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310849 5.658338 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786253 3.394202 5.781255 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031237 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621285 11.064230 5.107897 6.655865 25 C 6.973551 4.993368 6.160706 4.057593 2.083716 26 C 4.694502 8.699798 12.364148 6.454757 7.741207 27 C 4.962210 8.051369 10.994284 4.856156 6.813898 28 C 6.065377 9.971509 13.457529 7.380580 8.789965 29 C 6.276753 9.409195 12.205203 6.025944 7.982352 30 C 6.749415 10.294699 13.389472 7.200004 8.901668 31 C 8.172471 11.682657 14.641529 8.428014 10.155209 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240591 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429572 3.086543 5.112264 37 H 3.909499 4.675128 7.043738 3.828527 5.900426 38 H 5.132745 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647371 2.983570 5.846429 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060587 6.583550 44 H 7.927257 5.987041 6.570665 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933568 7.927360 46 H 4.889409 7.439639 10.073823 3.960943 6.203853 47 H 6.763424 10.822327 14.447701 8.406663 9.668269 48 H 7.096959 9.889588 12.319884 6.203436 8.333745 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907363 12.993700 0.000000 10 C 3.203595 2.955887 4.401571 10.335883 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571667 2.419928 3.593915 10.417838 1.543447 13 C 4.634497 3.282764 4.147014 11.753337 1.526402 14 C 2.980113 5.376520 6.881293 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243045 12.870076 2.558148 17 C 5.433190 3.603215 4.520628 12.107331 2.540244 18 C 1.375602 6.059643 7.810431 6.845167 4.387776 19 C 6.825216 4.961065 4.703917 14.153523 3.846275 20 C 6.768041 4.570375 4.956961 13.451825 3.829383 21 C 6.077079 2.197288 1.320604 12.465348 3.520358 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022617 14.391886 4.310510 24 C 2.447714 6.828961 8.740598 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056180 4.057660 26 C 3.733666 7.964337 9.783075 4.820105 6.772574 27 C 2.818810 6.726047 8.820889 4.821162 5.583818 28 C 4.864074 8.859507 10.766883 3.501709 7.874918 29 C 4.200172 7.760618 9.897473 3.502326 6.874976 30 C 5.054678 8.771972 10.823349 2.586346 7.923596 31 C 6.447315 9.923493 12.000282 1.159432 9.242800 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009262 2.714334 4.196646 9.447834 2.149971 34 H 3.970099 3.295146 3.911263 11.019799 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451106 6.766320 10.954653 2.749904 37 H 3.220535 6.383692 7.831304 10.052215 3.485320 38 H 3.785389 2.023709 4.124758 9.701103 1.926957 39 H 5.190210 3.553066 4.895194 11.388031 2.706832 40 H 7.567105 5.763450 5.184503 15.004684 4.704684 41 H 7.498281 5.178858 5.597486 13.841092 4.699171 42 H 6.380115 3.221573 2.148081 13.023912 3.914673 43 H 3.348277 7.279883 8.623241 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302810 4.891477 45 H 4.094126 8.310548 9.963988 5.620195 7.047810 46 H 2.436318 6.033244 8.186636 5.638310 4.822889 47 H 5.827643 9.779007 11.618085 3.482617 8.843536 48 H 4.826863 7.952460 10.154453 3.483841 7.215640 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431475 5.994569 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535101 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638940 8.275039 6.577949 4.716044 27 C 5.190248 5.836541 7.009391 5.292785 4.106864 28 C 7.333149 7.781360 9.375352 7.636066 5.959615 29 C 6.548327 7.106707 8.274703 6.556259 5.488580 30 C 7.509682 7.990243 9.379751 7.630774 6.286759 31 C 8.881303 9.318956 10.677021 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756040 6.230386 5.513554 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777499 8.535795 6.905185 4.843901 46 H 4.534673 5.273684 6.173916 4.508250 3.698185 47 H 8.271241 8.664139 10.352614 8.618348 6.853759 48 H 7.007783 7.566683 8.529089 6.864936 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183944 6.830052 4.136331 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140084 7.341892 5.119412 4.771203 26 C 9.088655 9.062319 2.503127 10.449565 10.429622 27 C 8.083589 7.493218 2.473752 9.371929 8.858370 28 C 10.279472 10.050053 3.768673 11.630491 11.427489 29 C 9.398904 8.655088 3.749946 10.668655 10.007270 30 C 10.423439 9.872585 4.258851 11.734923 11.240855 31 C 11.765846 11.086572 5.685745 13.061303 12.442732 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623406 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389068 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695155 7.058871 4.013365 5.210067 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653839 8.080497 5.858781 5.166835 45 H 9.207573 9.450943 2.733345 10.575038 10.795986 46 H 7.326642 6.542190 2.658613 8.566861 7.892343 47 H 11.205720 11.074152 4.641507 12.567282 12.451740 48 H 9.739361 8.740278 4.614599 10.950929 10.054593 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886249 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112646 0.000000 26 C 8.909295 3.020020 11.032711 1.398886 9.209009 27 C 8.119577 3.764359 9.686109 1.398585 8.008259 28 C 9.988953 4.399601 12.127847 2.417355 10.085502 29 C 9.289051 4.943648 10.911617 2.417915 8.997876 30 C 10.165415 5.203435 12.077598 2.792526 9.993125 31 C 11.419083 6.606939 13.342015 4.219440 11.104165 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650578 3.879577 34 H 2.642877 4.400802 5.188586 5.927308 4.126346 35 H 6.314425 4.843175 5.707571 4.821368 6.492531 36 H 5.973648 5.788562 4.300937 6.341787 6.424288 37 H 6.864328 4.693494 5.911399 5.330651 7.509963 38 H 3.744681 5.588627 5.044688 5.591312 3.222823 39 H 4.670517 7.182332 3.363508 7.316372 4.219322 40 H 4.586931 8.499820 2.156208 9.956152 5.816190 41 H 5.638002 9.353354 2.136689 9.739548 5.280778 42 H 1.077129 6.817863 4.894079 8.228462 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723075 1.077017 45 H 9.006373 2.722206 11.278183 2.156294 9.524929 46 H 7.535291 4.024986 8.783375 2.139035 7.321015 47 H 10.824891 5.058449 13.115067 3.397051 10.979411 48 H 9.656259 5.881783 11.060900 3.397835 9.150866 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992698 6.805575 6.223942 7.036257 34 H 6.921581 6.437941 8.156833 7.749691 8.526882 35 H 6.170789 4.572766 7.095829 5.753438 6.921191 36 H 7.649782 6.266605 8.689793 7.495032 8.626093 37 H 6.513926 5.464372 7.587814 6.704145 7.674517 38 H 6.889919 5.285907 7.752681 6.363104 7.526820 39 H 8.694266 6.918759 9.574095 7.988487 9.264273 40 H 11.120960 10.205850 12.350384 11.529916 12.542390 41 H 11.113013 9.383743 12.036153 10.452871 11.739903 42 H 9.186276 8.616898 10.345244 9.841768 10.648061 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822303 8.478624 10.597166 9.359926 10.388433 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353764 3.321064 0.000000 34 H 9.896274 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239082 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972074 2.479232 4.892860 4.822441 1.768374 38 H 8.698472 4.021748 2.540862 3.480894 3.450641 39 H 10.410061 4.273445 4.487586 4.651953 3.447233 40 H 13.895255 4.515571 6.118432 4.701898 6.463247 41 H 12.877272 5.761165 6.552453 6.205406 5.490125 42 H 11.947965 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901273 44 H 11.411771 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863950 6.895714 6.655757 46 H 4.585742 5.542425 4.546414 5.975028 3.686274 47 H 2.666960 8.938336 7.671299 8.973339 8.122369 48 H 2.667270 8.012599 6.738338 8.308542 5.951018 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338029 4.228552 43 H 6.830613 5.666808 6.563653 8.233915 9.337637 44 H 7.101286 8.264538 3.740180 4.576381 6.584162 45 H 7.984604 6.762864 7.384495 9.194505 11.159274 46 H 5.409917 4.812820 4.422492 5.913451 9.450801 47 H 9.684514 8.516943 8.763533 10.624106 13.250550 48 H 7.715701 7.083218 6.482914 7.969857 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476655 4.155445 9.289782 0.000000 45 H 11.552520 9.163663 2.249090 10.215579 0.000000 46 H 8.370963 8.092440 4.774349 7.763937 4.281442 47 H 13.082163 11.136252 4.693239 11.498783 2.449257 48 H 10.394258 10.294725 6.323541 9.403958 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259081414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860872526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000719 -0.000003378 -0.000001982 2 9 0.000000379 -0.000003523 -0.000000929 3 9 0.000000226 -0.000000187 -0.000000668 4 8 -0.000000342 0.000001442 0.000000608 5 7 -0.000000803 -0.000001824 0.000003050 6 7 0.000000272 0.000000165 -0.000001482 7 7 -0.000000654 -0.000000208 0.000004006 8 7 -0.000001130 -0.000002469 0.000005452 9 7 -0.000000395 0.000005178 0.000000575 10 6 0.000000061 -0.000000273 0.000000022 11 6 0.000000471 -0.000000712 -0.000001896 12 6 -0.000000263 -0.000001909 0.000001323 13 6 0.000000084 -0.000000290 -0.000000122 14 6 0.000000721 0.000001048 -0.000003237 15 6 0.000000533 -0.000000998 -0.000001790 16 6 0.000000171 -0.000001890 -0.000000650 17 6 -0.000000074 0.000001357 0.000000072 18 6 0.000000269 -0.000000675 -0.000001346 19 6 0.000000402 -0.000001898 -0.000000779 20 6 -0.000000060 0.000001419 -0.000000101 21 6 -0.000000804 -0.000003014 0.000003664 22 6 0.000000456 -0.000002451 -0.000001550 23 6 0.000000056 -0.000000252 -0.000000512 24 6 0.000000253 0.000000628 -0.000000921 25 6 -0.000001263 -0.000000751 0.000005145 26 6 0.000000271 -0.000000033 -0.000000907 27 6 0.000000023 0.000002517 -0.000000606 28 6 0.000000093 0.000001138 -0.000000594 29 6 -0.000000108 0.000003682 -0.000000077 30 6 -0.000000106 0.000003016 -0.000000230 31 6 -0.000000408 0.000004221 0.000000345 32 1 0.000000722 -0.000001934 -0.000002489 33 1 -0.000000321 -0.000001664 0.000001690 34 1 -0.000000002 -0.000003278 0.000000722 35 1 0.000000508 0.000002239 -0.000002652 36 1 0.000000729 0.000001334 -0.000003303 37 1 0.000001040 0.000000740 -0.000004553 38 1 -0.000000518 0.000001451 0.000001917 39 1 -0.000000199 0.000002630 0.000000391 40 1 0.000000444 -0.000003181 -0.000001170 41 1 -0.000000169 0.000002701 0.000000104 42 1 -0.000000450 -0.000004361 0.000002978 43 1 0.000000560 -0.000003423 -0.000001670 44 1 -0.000001521 0.000000422 0.000006268 45 1 0.000000391 -0.000001482 -0.000001319 46 1 -0.000000046 0.000003011 -0.000000454 47 1 0.000000108 0.000000594 -0.000000597 48 1 -0.000000327 0.000005123 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001891 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 0.000000046 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= -4.41D-11 DEPred=-1.66D-11 R= 2.66D+00 Trust test= 2.66D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.39367099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.730340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570494 2.601824 2 9 0 -3.556458 -0.945764 1.733655 3 9 0 -6.924671 -0.955660 -1.506396 4 8 0 -0.782368 0.315557 -1.214377 5 7 0 -2.183199 1.986169 0.810107 6 7 0 1.563179 -1.044154 0.236813 7 7 0 -1.974629 2.727574 -0.298773 8 7 0 -3.796993 3.457327 0.804347 9 7 0 8.658711 0.774849 -1.744837 10 6 0 -1.502786 -0.184657 -0.115625 11 6 0 -0.864154 -1.546696 0.272601 12 6 0 -1.375824 0.813213 1.055000 13 6 0 -2.968340 -0.395536 -0.486548 14 6 0 -0.773668 -2.474240 -0.935798 15 6 0 0.491475 -1.365338 0.888591 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407582 -0.220030 -1.795905 18 6 0 2.655858 -0.935368 1.065365 19 6 0 -5.260856 -0.963161 0.138686 20 6 0 -4.734907 -0.405255 -2.157415 21 6 0 -3.278580 2.424586 1.443635 22 6 0 2.396179 -1.184050 2.385800 23 6 0 -5.638400 -0.773937 -1.178611 24 6 0 3.952389 -0.572936 0.483674 25 6 0 -2.967423 3.596911 -0.254023 26 6 0 5.120587 -0.540747 1.252544 27 6 0 4.028795 -0.250299 -0.875041 28 6 0 6.331271 -0.193764 0.685549 29 6 0 5.234920 0.097361 -1.453367 30 6 0 6.394925 0.127951 -0.674334 31 6 0 7.643815 0.485024 -1.264973 32 1 0 -1.519381 -1.987155 1.024910 33 1 0 -0.332478 1.112532 1.137393 34 1 0 -1.699296 0.378648 1.995724 35 1 0 -0.097707 -2.051116 -1.674385 36 1 0 -1.754207 -2.608768 -1.389377 37 1 0 -0.395084 -3.448610 -0.632405 38 1 0 -1.020622 1.253173 -1.304461 39 1 0 -2.679141 0.062834 -2.540883 40 1 0 -5.972219 -1.247835 0.898217 41 1 0 -5.068740 -0.268232 -3.174906 42 1 0 -3.646993 1.972230 2.349092 43 1 0 3.070683 -1.162158 3.224198 44 1 0 -3.088525 4.355635 -1.008767 45 1 0 5.089017 -0.794053 2.302682 46 1 0 3.126119 -0.275703 -1.466814 47 1 0 7.228943 -0.172637 1.286112 48 1 0 5.285624 0.346055 -2.503502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522097 4.239977 6.279264 0.000000 5 N 4.942333 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075118 4.852511 7 N 5.854570 4.486241 6.287088 2.842120 1.350110 8 N 7.009102 4.506516 5.881867 4.799367 2.183729 9 N 9.329629 12.816816 15.680986 9.467117 11.204555 10 C 3.788355 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544993 2.882662 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804039 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248167 9.919723 4.310850 5.658357 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786238 3.394199 5.781240 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031228 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107907 6.655901 25 C 6.973531 4.993368 6.160695 4.057589 2.083716 26 C 4.694501 8.699805 12.364147 6.454752 7.741210 27 C 4.962213 8.051400 10.994297 4.856194 6.813984 28 C 6.065377 9.971521 13.457530 7.380582 8.789985 29 C 6.276755 9.409227 12.205217 6.025983 7.982443 30 C 6.749416 10.294722 13.389480 7.200025 8.901727 31 C 8.172471 11.682682 14.641538 8.428039 10.155274 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296040 6.430379 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178961 36 H 4.821522 3.970771 5.429564 3.086547 5.112260 37 H 3.909516 4.675122 7.043732 3.828529 5.900425 38 H 5.132726 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411930 42 H 5.647361 2.983564 5.846410 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060576 6.583546 44 H 7.927236 5.987042 6.570655 4.656486 3.121263 45 H 4.424296 8.665509 12.604122 6.933548 7.927328 46 H 4.889413 7.439679 10.073842 3.961007 6.203973 47 H 6.763422 10.822333 14.447699 8.406656 9.668270 48 H 7.096962 9.889627 12.319902 6.203491 8.333864 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588299 10.907436 12.993790 0.000000 10 C 3.203606 2.955887 4.401566 10.335909 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571692 2.419927 3.593915 10.417891 1.543447 13 C 4.634503 3.282764 4.147002 11.753357 1.526402 14 C 2.980104 5.376521 6.881285 10.009041 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525775 16 C 5.503392 4.074000 4.243036 12.870097 2.558148 17 C 5.433193 3.603211 4.520609 12.107346 2.540244 18 C 1.375602 6.059656 7.810453 6.845168 4.387782 19 C 6.825221 4.961067 4.703904 14.153540 3.846275 20 C 6.768043 4.570372 4.956940 13.451836 3.829383 21 C 6.077105 2.197288 1.320604 12.465428 3.520353 22 C 2.309027 6.450714 7.899288 7.753629 4.738971 23 C 7.344330 5.143725 5.022599 14.391899 4.310510 24 C 2.447715 6.828993 8.740639 5.378871 5.501714 25 C 6.504364 1.320374 1.351967 12.056266 4.057656 26 C 3.733668 7.964333 9.783082 4.820105 6.772574 27 C 2.818810 6.726137 8.820985 4.821161 5.583853 28 C 4.864076 8.859520 10.766908 3.501709 7.874924 29 C 4.200173 7.760716 9.897580 3.502326 6.875011 30 C 5.054680 8.772031 10.823420 2.586346 7.923618 31 C 6.447316 9.923560 12.000364 1.159432 9.242824 32 H 3.318513 4.918136 5.905807 10.903840 2.133096 33 H 3.009294 2.714332 4.196647 9.447897 2.149972 34 H 3.970123 3.295145 3.911263 11.019849 2.194021 35 H 2.724921 5.315169 7.083203 9.201407 2.808496 36 H 4.012176 5.451106 6.766307 10.954637 2.749904 37 H 3.220519 6.383692 7.831297 10.052180 3.485320 38 H 3.785401 2.023709 4.124755 9.701145 1.926958 39 H 5.190211 3.553059 4.895175 11.388043 2.706831 40 H 7.567110 5.763453 5.184494 15.004702 4.704684 41 H 7.498281 5.178852 5.597462 13.841099 4.699171 42 H 6.380140 3.221573 2.148080 13.023991 3.914667 43 H 3.348277 7.279871 8.623241 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302901 4.891474 45 H 4.094129 8.310507 9.963955 5.620194 7.047797 46 H 2.436317 6.033376 8.186767 5.638310 4.822941 47 H 5.827645 9.779000 11.618089 3.482617 8.843535 48 H 4.826863 7.952594 10.154595 3.483841 7.215686 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394554 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994562 5.374468 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535131 6.990657 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638945 8.275039 6.577954 4.716045 27 C 5.190248 5.836611 7.009416 5.292755 4.106865 28 C 7.333151 7.781377 9.375356 7.636066 5.959616 29 C 6.548328 7.106778 8.274730 6.556230 5.488581 30 C 7.509684 7.990289 9.379767 7.630759 6.286761 31 C 8.881304 9.319006 10.677039 8.928585 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715432 1.085561 2.893357 4.193994 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327189 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010413 45 H 6.334662 6.777476 8.535785 6.905205 4.843904 46 H 4.534673 5.273781 6.173954 4.508202 3.698186 47 H 8.271243 8.664141 10.352613 8.618355 6.853760 48 H 7.007783 7.566774 8.529126 6.864895 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183928 6.830075 4.136320 4.805876 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524540 4.140070 7.341909 5.119406 4.771188 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083614 7.493238 2.473753 9.371949 8.858384 28 C 10.279479 10.050053 3.768673 11.630497 11.427488 29 C 9.398931 8.655109 3.749947 10.668677 10.007286 30 C 10.423457 9.872596 4.258852 11.734938 11.240863 31 C 11.765866 11.086585 5.685746 13.061319 12.442742 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623428 5.440114 5.704456 34 H 2.948088 4.201561 4.643228 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579336 4.944270 36 H 3.389058 2.933426 5.317396 4.164084 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348683 4.695138 7.058896 4.013349 5.210047 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653825 8.080511 5.858777 5.166820 45 H 9.207567 9.450931 2.733346 10.575034 10.795977 46 H 7.326677 6.542220 2.658615 8.566889 7.892366 47 H 11.205722 11.074147 4.641507 12.567283 12.451735 48 H 9.739395 8.740308 4.614599 10.950957 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886290 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112682 0.000000 26 C 8.909305 3.020018 11.032710 1.398887 9.209010 27 C 8.119667 3.764361 9.686125 1.398585 8.008355 28 C 9.988978 4.399600 12.127850 2.417356 10.085521 29 C 9.289148 4.943650 10.911634 2.417915 8.997983 30 C 10.165481 5.203435 12.077608 2.792527 9.993192 31 C 11.419158 6.606939 13.342027 4.219440 11.104244 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650616 3.879576 34 H 2.642878 4.400806 5.188584 5.927339 4.126345 35 H 6.314421 4.843178 5.707562 4.821359 6.492527 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693500 5.911394 5.330633 7.509958 38 H 3.744678 5.588615 5.044689 5.591327 3.222819 39 H 4.670501 7.182325 3.363508 7.316374 4.219305 40 H 4.586922 8.499826 2.156208 9.956162 5.816187 41 H 5.637983 9.353351 2.136689 9.739549 5.280760 42 H 1.077129 6.817872 4.894060 8.228503 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438334 44 H 3.127194 8.502539 5.730900 8.723110 1.077017 45 H 9.006346 2.722202 11.278177 2.156294 9.524890 46 H 7.535412 4.024990 8.783399 2.139035 7.321151 47 H 10.824898 5.058447 13.115066 3.397051 10.979407 48 H 9.656385 5.881785 11.060924 3.397835 9.151011 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699342 4.992784 6.805595 6.224028 7.036313 34 H 6.921589 6.438004 8.156851 7.749755 8.526926 35 H 6.170795 4.572735 7.095830 5.753409 6.921178 36 H 7.649787 6.266580 8.689794 7.495007 8.626080 37 H 6.513933 5.464319 7.587812 6.704092 7.674488 38 H 6.889911 5.285966 7.752684 6.363166 7.526853 39 H 8.694259 6.918777 9.574092 7.988507 9.264281 40 H 11.120965 10.205871 12.350391 11.529938 12.542406 41 H 11.113008 9.383754 12.036150 10.452883 11.739907 42 H 9.186290 8.616983 10.345273 9.841860 10.648126 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822301 8.478723 10.597183 9.360037 10.388502 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353824 3.321063 0.000000 34 H 9.896322 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972042 2.479231 4.892865 4.822441 1.768374 38 H 8.698510 4.021748 2.540861 3.480893 3.450643 39 H 10.410072 4.273450 4.487583 4.651950 3.447231 40 H 13.895272 4.515574 6.118433 4.701898 6.463237 41 H 12.877278 5.761171 6.552451 6.205403 5.490119 42 H 11.948038 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156179 4.594614 5.161001 5.901276 44 H 11.411853 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863921 6.895697 6.655777 46 H 4.585742 5.542421 4.546535 5.975112 3.686221 47 H 2.666959 8.938338 7.671301 8.973344 8.122378 48 H 2.667270 8.012594 6.738447 8.308622 5.950976 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987670 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989259 4.556678 5.338013 4.228538 43 H 6.830616 5.666815 6.563639 8.233907 9.337644 44 H 7.101280 8.264533 3.740177 4.576364 6.584159 45 H 7.984622 6.762896 7.384463 9.194490 11.159273 46 H 5.409877 4.812738 4.422587 5.913482 9.450828 47 H 9.684521 8.516953 8.763522 10.624098 13.250554 48 H 7.715664 7.083145 6.483001 7.969887 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392201 7.464407 0.000000 44 H 5.476637 4.155445 9.289772 0.000000 45 H 11.552509 9.163643 2.249081 10.215535 0.000000 46 H 8.370982 8.092551 4.774355 7.764076 4.281443 47 H 13.082156 11.136264 4.693235 11.498776 2.449256 48 H 10.394277 10.294842 6.323545 9.404112 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251276834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853067847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1592 1389. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000603 -0.000003272 -0.000002154 2 9 0.000000416 -0.000003552 -0.000000888 3 9 0.000000118 -0.000000203 -0.000000702 4 8 -0.000000097 0.000001369 0.000000643 5 7 -0.000000435 -0.000001823 0.000002971 6 7 0.000000377 0.000000198 -0.000001323 7 7 -0.000001240 -0.000000273 0.000004015 8 7 -0.000001076 -0.000002217 0.000004820 9 7 -0.000000418 0.000005236 0.000000603 10 6 -0.000000022 -0.000000398 -0.000000045 11 6 0.000000511 -0.000000603 -0.000001946 12 6 -0.000000182 -0.000001885 0.000001374 13 6 0.000000038 -0.000000318 -0.000000271 14 6 0.000000694 0.000001003 -0.000003159 15 6 0.000000416 -0.000001129 -0.000001746 16 6 0.000000329 -0.000001899 -0.000000627 17 6 -0.000000101 0.000001336 0.000000078 18 6 0.000000428 -0.000000520 -0.000001314 19 6 0.000000178 -0.000001917 -0.000000845 20 6 -0.000000044 0.000001401 -0.000000068 21 6 -0.000000635 -0.000003085 0.000003721 22 6 0.000000588 -0.000002537 -0.000001762 23 6 0.000000219 -0.000000197 -0.000000543 24 6 0.000000121 0.000000613 -0.000000930 25 6 -0.000001173 -0.000000486 0.000005411 26 6 0.000000192 -0.000000072 -0.000001022 27 6 -0.000000048 0.000002498 -0.000000372 28 6 0.000000065 0.000001100 -0.000000555 29 6 -0.000000224 0.000003702 -0.000000118 30 6 -0.000000135 0.000002989 -0.000000045 31 6 -0.000000155 0.000004214 0.000000184 32 1 0.000000651 -0.000001871 -0.000002468 33 1 -0.000000309 -0.000001676 0.000001680 34 1 -0.000000029 -0.000003307 0.000000830 35 1 0.000000528 0.000002278 -0.000002681 36 1 0.000000710 0.000001323 -0.000003325 37 1 0.000001053 0.000000727 -0.000004567 38 1 -0.000000546 0.000001451 0.000001935 39 1 -0.000000265 0.000002579 0.000000433 40 1 0.000000430 -0.000003178 -0.000001134 41 1 -0.000000168 0.000002689 0.000000149 42 1 -0.000000570 -0.000004460 0.000003216 43 1 0.000000586 -0.000003420 -0.000001672 44 1 -0.000001523 0.000000321 0.000006377 45 1 0.000000385 -0.000001521 -0.000001299 46 1 -0.000000046 0.000003037 -0.000000467 47 1 0.000000120 0.000000582 -0.000000619 48 1 -0.000000316 0.000005172 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 Search for a local minimum. Step number 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= 9.73D-11 DEPred=-1.73D-11 R=-5.62D+00 Trust test=-5.62D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.62267988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 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-0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.846504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570529 2.601825 2 9 0 -3.556452 -0.945736 1.733666 3 9 0 -6.924681 -0.955649 -1.506371 4 8 0 -0.782365 0.315523 -1.214395 5 7 0 -2.183171 1.986171 0.810077 6 7 0 1.563171 -1.044162 0.236819 7 7 0 -1.974604 2.727560 -0.298814 8 7 0 -3.796944 3.457352 0.804318 9 7 0 8.658683 0.774925 -1.744820 10 6 0 -1.502783 -0.184672 -0.115635 11 6 0 -0.864161 -1.546712 0.272605 12 6 0 -1.375806 0.813210 1.054979 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773680 -2.474269 -0.935784 15 6 0 0.491469 -1.365356 0.888596 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407587 -0.220055 -1.795906 18 6 0 2.655851 -0.935383 1.065371 19 6 0 -5.260859 -0.963141 0.138705 20 6 0 -4.734915 -0.405273 -2.157407 21 6 0 -3.278538 2.424611 1.443613 22 6 0 2.396175 -1.184082 2.385803 23 6 0 -5.638407 -0.773932 -1.178594 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967383 3.596913 -0.254062 26 6 0 5.120588 -0.540808 1.252536 27 6 0 4.028768 -0.250221 -0.875016 28 6 0 6.331268 -0.193806 0.685543 29 6 0 5.234889 0.097458 -1.453339 30 6 0 6.394905 0.127989 -0.674321 31 6 0 7.643791 0.485083 -1.264958 32 1 0 -1.519392 -1.987159 1.024919 33 1 0 -0.332456 1.112519 1.137363 34 1 0 -1.699277 0.378659 1.995711 35 1 0 -0.097715 -2.051156 -1.674375 36 1 0 -1.754219 -2.608795 -1.389363 37 1 0 -0.395103 -3.448638 -0.632381 38 1 0 -1.020614 1.253139 -1.304490 39 1 0 -2.679146 0.062792 -2.540891 40 1 0 -5.972220 -1.247797 0.898243 41 1 0 -5.068751 -0.268264 -3.174898 42 1 0 -3.646948 1.972271 2.349079 43 1 0 3.070680 -1.162192 3.224200 44 1 0 -3.088483 4.355628 -1.008814 45 1 0 5.089030 -0.794179 2.302658 46 1 0 3.126082 -0.275580 -1.466776 47 1 0 7.228949 -0.172726 1.286094 48 1 0 5.285581 0.346214 -2.503460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522112 4.239976 6.279266 0.000000 5 N 4.942352 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075110 4.852486 7 N 5.854594 4.486237 6.287089 2.842120 1.350110 8 N 7.009119 4.506518 5.881887 4.799373 2.183729 9 N 9.329629 12.816789 15.680975 9.467090 11.204482 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803682 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919721 4.310849 5.658337 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786253 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621285 11.064230 5.107897 6.655864 25 C 6.973552 4.993368 6.160706 4.057594 2.083716 26 C 4.694502 8.699798 12.364148 6.454758 7.741206 27 C 4.962210 8.051368 10.994284 4.856155 6.813895 28 C 6.065377 9.971508 13.457529 7.380580 8.789965 29 C 6.276753 9.409194 12.205203 6.025943 7.982349 30 C 6.749415 10.294698 13.389472 7.200004 8.901666 31 C 8.172471 11.682656 14.641529 8.428014 10.155206 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240592 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909498 4.675129 7.043738 3.828527 5.900426 38 H 5.132746 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647372 2.983570 5.846430 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060588 6.583550 44 H 7.927258 5.987041 6.570666 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933569 7.927360 46 H 4.889409 7.439638 10.073822 3.960941 6.203849 47 H 6.763424 10.822327 14.447701 8.406663 9.668269 48 H 7.096959 9.889586 12.319883 6.203434 8.333741 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907361 12.993697 0.000000 10 C 3.203595 2.955887 4.401571 10.335883 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571666 2.419928 3.593915 10.417836 1.543447 13 C 4.634497 3.282764 4.147014 11.753337 1.526402 14 C 2.980113 5.376520 6.881293 10.009060 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243045 12.870075 2.558148 17 C 5.433190 3.603215 4.520628 12.107331 2.540244 18 C 1.375602 6.059642 7.810431 6.845167 4.387776 19 C 6.825216 4.961065 4.703917 14.153522 3.846275 20 C 6.768041 4.570375 4.956962 13.451824 3.829383 21 C 6.077078 2.197288 1.320604 12.465345 3.520358 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022618 14.391885 4.310510 24 C 2.447714 6.828960 8.740596 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056177 4.057660 26 C 3.733666 7.964337 9.783074 4.820105 6.772574 27 C 2.818810 6.726044 8.820886 4.821162 5.583817 28 C 4.864074 8.859506 10.766882 3.501709 7.874918 29 C 4.200172 7.760615 9.897469 3.502326 6.874974 30 C 5.054678 8.771970 10.823346 2.586346 7.923596 31 C 6.447315 9.923491 12.000279 1.159432 9.242799 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009261 2.714334 4.196646 9.447832 2.149971 34 H 3.970098 3.295146 3.911263 11.019797 2.194021 35 H 2.724929 5.315168 7.083210 9.201424 2.808496 36 H 4.012184 5.451105 6.766321 10.954654 2.749904 37 H 3.220536 6.383692 7.831304 10.052216 3.485320 38 H 3.785389 2.023709 4.124758 9.701102 1.926957 39 H 5.190210 3.553066 4.895195 11.388031 2.706832 40 H 7.567104 5.763449 5.184503 15.004683 4.704684 41 H 7.498281 5.178858 5.597487 13.841092 4.699171 42 H 6.380114 3.221573 2.148081 13.023909 3.914673 43 H 3.348277 7.279883 8.623241 7.724594 5.746878 44 H 7.235138 2.096529 2.143890 12.302807 4.891477 45 H 4.094125 8.310549 9.963989 5.620195 7.047811 46 H 2.436318 6.033240 8.186632 5.638310 4.822887 47 H 5.827643 9.779007 11.618085 3.482617 8.843536 48 H 4.826863 7.952456 10.154449 3.483841 7.215638 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431475 5.994570 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535100 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638940 8.275039 6.577948 4.716044 27 C 5.190248 5.836539 7.009390 5.292786 4.106864 28 C 7.333149 7.781360 9.375352 7.636066 5.959615 29 C 6.548327 7.106704 8.274703 6.556260 5.488580 30 C 7.509682 7.990242 9.379750 7.630775 6.286759 31 C 8.881302 9.318954 10.677020 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011089 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756041 6.230386 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777500 8.535795 6.905185 4.843901 46 H 4.534673 5.273681 6.173915 4.508251 3.698185 47 H 8.271241 8.664139 10.352614 8.618348 6.853759 48 H 7.007783 7.566680 8.529088 6.864938 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183944 6.830051 4.136332 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140085 7.341891 5.119412 4.771204 26 C 9.088654 9.062319 2.503127 10.449565 10.429622 27 C 8.083588 7.493218 2.473752 9.371929 8.858369 28 C 10.279472 10.050053 3.768673 11.630491 11.427489 29 C 9.398903 8.655088 3.749946 10.668655 10.007269 30 C 10.423438 9.872585 4.258851 11.734923 11.240855 31 C 11.765845 11.086572 5.685745 13.061302 12.442732 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623405 5.440114 5.704459 34 H 2.948088 4.201563 4.643207 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695156 7.058870 4.013365 5.210068 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653839 8.080496 5.858781 5.166835 45 H 9.207573 9.450944 2.733345 10.575038 10.795986 46 H 7.326641 6.542189 2.658613 8.566860 7.892342 47 H 11.205720 11.074153 4.641507 12.567281 12.451740 48 H 9.739360 8.740277 4.614599 10.950928 10.054592 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886248 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112645 0.000000 26 C 8.909295 3.020020 11.032711 1.398886 9.209009 27 C 8.119574 3.764359 9.686109 1.398585 8.008255 28 C 9.988951 4.399601 12.127847 2.417355 10.085501 29 C 9.289048 4.943648 10.911616 2.417915 8.997873 30 C 10.165413 5.203435 12.077597 2.792526 9.993123 31 C 11.419081 6.606939 13.342015 4.219440 11.104162 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650577 3.879577 34 H 2.642877 4.400801 5.188586 5.927307 4.126346 35 H 6.314426 4.843175 5.707571 4.821368 6.492532 36 H 5.973648 5.788562 4.300937 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330652 7.509963 38 H 3.744681 5.588627 5.044688 5.591311 3.222823 39 H 4.670517 7.182332 3.363508 7.316372 4.219322 40 H 4.586931 8.499820 2.156208 9.956151 5.816190 41 H 5.638003 9.353355 2.136689 9.739548 5.280778 42 H 1.077129 6.817863 4.894080 8.228460 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723074 1.077017 45 H 9.006373 2.722206 11.278184 2.156294 9.524930 46 H 7.535287 4.024986 8.783375 2.139035 7.321011 47 H 10.824891 5.058449 13.115067 3.397051 10.979411 48 H 9.656254 5.881783 11.060900 3.397835 9.150861 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992695 6.805574 6.223939 7.036255 34 H 6.921580 6.437939 8.156832 7.749688 8.526880 35 H 6.170789 4.572767 7.095829 5.753439 6.921192 36 H 7.649782 6.266606 8.689793 7.495033 8.626094 37 H 6.513926 5.464373 7.587814 6.704146 7.674518 38 H 6.889919 5.285906 7.752681 6.363102 7.526819 39 H 8.694266 6.918759 9.574095 7.988487 9.264272 40 H 11.120960 10.205850 12.350383 11.529915 12.542390 41 H 11.113014 9.383743 12.036153 10.452871 11.739903 42 H 9.186276 8.616895 10.345243 9.841765 10.648058 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822303 8.478621 10.597166 9.359922 10.388430 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353762 3.321064 0.000000 34 H 9.896272 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239081 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698471 4.021747 2.540862 3.480894 3.450641 39 H 10.410061 4.273444 4.487587 4.651953 3.447233 40 H 13.895254 4.515571 6.118432 4.701898 6.463247 41 H 12.877272 5.761164 6.552453 6.205406 5.490125 42 H 11.947962 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901273 44 H 11.411768 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863951 6.895714 6.655757 46 H 4.585743 5.542425 4.546410 5.975026 3.686276 47 H 2.666960 8.938336 7.671299 8.973338 8.122369 48 H 2.667270 8.012599 6.738334 8.308539 5.951019 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208425 6.989268 4.556682 5.338030 4.228552 43 H 6.830613 5.666807 6.563654 8.233916 9.337636 44 H 7.101287 8.264538 3.740180 4.576381 6.584162 45 H 7.984604 6.762863 7.384496 9.194505 11.159274 46 H 5.409919 4.812822 4.422489 5.913450 9.450801 47 H 9.684514 8.516943 8.763533 10.624106 13.250550 48 H 7.715702 7.083220 6.482911 7.969856 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476656 4.155445 9.289782 0.000000 45 H 11.552520 9.163663 2.249090 10.215581 0.000000 46 H 8.370963 8.092437 4.774349 7.763933 4.281442 47 H 13.082164 11.136252 4.693240 11.498783 2.449257 48 H 10.394258 10.294721 6.323541 9.403953 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259380065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861171180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000724 -0.000003385 -0.000001977 2 9 0.000000379 -0.000003522 -0.000000929 3 9 0.000000229 -0.000000186 -0.000000667 4 8 -0.000000349 0.000001441 0.000000606 5 7 -0.000000812 -0.000001830 0.000003052 6 7 0.000000269 0.000000162 -0.000001487 7 7 -0.000000634 -0.000000197 0.000004017 8 7 -0.000001125 -0.000002465 0.000005471 9 7 -0.000000395 0.000005177 0.000000575 10 6 0.000000063 -0.000000268 0.000000026 11 6 0.000000470 -0.000000717 -0.000001895 12 6 -0.000000266 -0.000001910 0.000001321 13 6 0.000000088 -0.000000289 -0.000000119 14 6 0.000000722 0.000001050 -0.000003239 15 6 0.000000534 -0.000000989 -0.000001792 16 6 0.000000167 -0.000001889 -0.000000652 17 6 -0.000000073 0.000001358 0.000000072 18 6 0.000000266 -0.000000680 -0.000001348 19 6 0.000000406 -0.000001897 -0.000000779 20 6 -0.000000060 0.000001419 -0.000000102 21 6 -0.000000810 -0.000003014 0.000003656 22 6 0.000000451 -0.000002444 -0.000001543 23 6 0.000000052 -0.000000255 -0.000000510 24 6 0.000000256 0.000000628 -0.000000922 25 6 -0.000001277 -0.000000767 0.000005130 26 6 0.000000274 -0.000000032 -0.000000904 27 6 0.000000024 0.000002517 -0.000000610 28 6 0.000000094 0.000001139 -0.000000596 29 6 -0.000000105 0.000003682 -0.000000076 30 6 -0.000000105 0.000003017 -0.000000233 31 6 -0.000000414 0.000004221 0.000000349 32 1 0.000000724 -0.000001936 -0.000002489 33 1 -0.000000320 -0.000001665 0.000001690 34 1 -0.000000002 -0.000003276 0.000000720 35 1 0.000000507 0.000002238 -0.000002651 36 1 0.000000730 0.000001334 -0.000003302 37 1 0.000001040 0.000000741 -0.000004553 38 1 -0.000000518 0.000001450 0.000001916 39 1 -0.000000197 0.000002632 0.000000390 40 1 0.000000444 -0.000003181 -0.000001171 41 1 -0.000000169 0.000002702 0.000000103 42 1 -0.000000447 -0.000004359 0.000002973 43 1 0.000000560 -0.000003423 -0.000001670 44 1 -0.000001521 0.000000425 0.000006267 45 1 0.000000392 -0.000001481 -0.000001319 46 1 -0.000000046 0.000003010 -0.000000454 47 1 0.000000107 0.000000594 -0.000000597 48 1 -0.000000327 0.000005122 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000048 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= -8.09D-11 DEPred=-1.85D-11 R= 4.38D+00 Trust test= 4.38D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.84436803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.938467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570492 2.601824 2 9 0 -3.556458 -0.945765 1.733655 3 9 0 -6.924671 -0.955660 -1.506397 4 8 0 -0.782368 0.315558 -1.214376 5 7 0 -2.183200 1.986169 0.810107 6 7 0 1.563179 -1.044154 0.236813 7 7 0 -1.974630 2.727575 -0.298772 8 7 0 -3.796994 3.457326 0.804347 9 7 0 8.658712 0.774847 -1.744838 10 6 0 -1.502786 -0.184657 -0.115625 11 6 0 -0.864154 -1.546696 0.272601 12 6 0 -1.375825 0.813213 1.055001 13 6 0 -2.968340 -0.395536 -0.486548 14 6 0 -0.773668 -2.474239 -0.935798 15 6 0 0.491476 -1.365337 0.888591 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407582 -0.220029 -1.795905 18 6 0 2.655858 -0.935367 1.065365 19 6 0 -5.260856 -0.963162 0.138686 20 6 0 -4.734907 -0.405254 -2.157415 21 6 0 -3.278581 2.424585 1.443635 22 6 0 2.396179 -1.184050 2.385800 23 6 0 -5.638400 -0.773937 -1.178612 24 6 0 3.952389 -0.572936 0.483674 25 6 0 -2.967424 3.596911 -0.254022 26 6 0 5.120587 -0.540746 1.252544 27 6 0 4.028795 -0.250300 -0.875042 28 6 0 6.331272 -0.193763 0.685549 29 6 0 5.234921 0.097359 -1.453368 30 6 0 6.394925 0.127950 -0.674334 31 6 0 7.643816 0.485023 -1.264974 32 1 0 -1.519381 -1.987155 1.024910 33 1 0 -0.332478 1.112533 1.137394 34 1 0 -1.699296 0.378648 1.995725 35 1 0 -0.097706 -2.051115 -1.674385 36 1 0 -1.754206 -2.608768 -1.389377 37 1 0 -0.395084 -3.448610 -0.632405 38 1 0 -1.020622 1.253174 -1.304460 39 1 0 -2.679140 0.062835 -2.540882 40 1 0 -5.972219 -1.247836 0.898216 41 1 0 -5.068739 -0.268231 -3.174906 42 1 0 -3.646995 1.972229 2.349092 43 1 0 3.070683 -1.162157 3.224198 44 1 0 -3.088526 4.355635 -1.008766 45 1 0 5.089016 -0.794051 2.302682 46 1 0 3.126119 -0.275705 -1.466814 47 1 0 7.228943 -0.172636 1.286112 48 1 0 5.285625 0.346052 -2.503503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522096 4.239977 6.279264 0.000000 5 N 4.942332 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852512 7 N 5.854570 4.486242 6.287088 2.842120 1.350110 8 N 7.009102 4.506516 5.881867 4.799367 2.183729 9 N 9.329629 12.816817 15.680986 9.467117 11.204557 10 C 3.788355 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544992 2.882662 6.362339 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248168 9.919723 4.310850 5.658358 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786237 3.394199 5.781239 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031227 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107907 6.655902 25 C 6.973530 4.993369 6.160695 4.057589 2.083716 26 C 4.694501 8.699806 12.364147 6.454752 7.741211 27 C 4.962213 8.051400 10.994297 4.856195 6.813986 28 C 6.065377 9.971521 13.457530 7.380582 8.789985 29 C 6.276755 9.409228 12.205217 6.025984 7.982445 30 C 6.749416 10.294723 13.389480 7.200026 8.901729 31 C 8.172471 11.682682 14.641539 8.428039 10.155276 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296040 6.430379 3.339085 2.055231 35 H 4.384618 4.979910 6.916334 2.506294 5.178962 36 H 4.821523 3.970771 5.429564 3.086548 5.112260 37 H 3.909516 4.675122 7.043732 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895420 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411930 42 H 5.647360 2.983563 5.846409 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060576 6.583546 44 H 7.927235 5.987042 6.570655 4.656486 3.121263 45 H 4.424296 8.665509 12.604122 6.933547 7.927328 46 H 4.889413 7.439680 10.073842 3.961008 6.203976 47 H 6.763422 10.822334 14.447699 8.406656 9.668270 48 H 7.096962 9.889628 12.319903 6.203492 8.333867 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588299 10.907438 12.993793 0.000000 10 C 3.203606 2.955887 4.401565 10.335909 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571692 2.419927 3.593915 10.417893 1.543447 13 C 4.634504 3.282764 4.147002 11.753358 1.526402 14 C 2.980104 5.376521 6.881285 10.009041 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525775 16 C 5.503393 4.074000 4.243036 12.870098 2.558148 17 C 5.433193 3.603211 4.520608 12.107346 2.540244 18 C 1.375602 6.059657 7.810454 6.845168 4.387782 19 C 6.825221 4.961067 4.703904 14.153541 3.846275 20 C 6.768043 4.570372 4.956939 13.451836 3.829383 21 C 6.077105 2.197288 1.320604 12.465430 3.520353 22 C 2.309027 6.450713 7.899288 7.753629 4.738971 23 C 7.344330 5.143725 5.022598 14.391899 4.310510 24 C 2.447715 6.828993 8.740640 5.378871 5.501714 25 C 6.504365 1.320374 1.351967 12.056268 4.057656 26 C 3.733668 7.964333 9.783083 4.820105 6.772574 27 C 2.818810 6.726139 8.820988 4.821161 5.583854 28 C 4.864076 8.859521 10.766909 3.501709 7.874924 29 C 4.200173 7.760718 9.897583 3.502326 6.875012 30 C 5.054680 8.772032 10.823422 2.586346 7.923618 31 C 6.447316 9.923562 12.000367 1.159432 9.242824 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009295 2.714332 4.196647 9.447899 2.149972 34 H 3.970124 3.295145 3.911263 11.019851 2.194021 35 H 2.724920 5.315169 7.083203 9.201406 2.808496 36 H 4.012176 5.451106 6.766307 10.954636 2.749904 37 H 3.220519 6.383692 7.831296 10.052179 3.485320 38 H 3.785402 2.023709 4.124754 9.701146 1.926958 39 H 5.190211 3.553059 4.895174 11.388044 2.706831 40 H 7.567111 5.763453 5.184493 15.004703 4.704684 41 H 7.498281 5.178852 5.597461 13.841099 4.699171 42 H 6.380141 3.221573 2.148080 13.023993 3.914667 43 H 3.348277 7.279871 8.623242 7.724595 5.746873 44 H 7.235160 2.096529 2.143890 12.302903 4.891474 45 H 4.094129 8.310506 9.963955 5.620194 7.047797 46 H 2.436317 6.033379 8.186770 5.638310 4.822942 47 H 5.827645 9.779000 11.618090 3.482617 8.843535 48 H 4.826863 7.952597 10.154599 3.483841 7.215687 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394555 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535132 6.990658 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491244 6.155766 26 C 6.147304 6.638945 8.275039 6.577954 4.716045 27 C 5.190248 5.836613 7.009417 5.292755 4.106865 28 C 7.333151 7.781377 9.375356 7.636066 5.959616 29 C 6.548328 7.106780 8.274731 6.556229 5.488581 30 C 7.509684 7.990290 9.379767 7.630759 6.286761 31 C 8.881304 9.319008 10.677040 8.928585 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715432 1.085561 2.893357 4.193994 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647354 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230377 5.513560 43 H 4.933836 5.327189 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777476 8.535784 6.905205 4.843904 46 H 4.534673 5.273784 6.173955 4.508200 3.698186 47 H 8.271243 8.664141 10.352613 8.618355 6.853760 48 H 7.007783 7.566776 8.529127 6.864894 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183927 6.830076 4.136319 4.805875 22 C 6.629362 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140070 7.341909 5.119406 4.771188 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083615 7.493238 2.473753 9.371950 8.858384 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398931 8.655110 3.749947 10.668677 10.007286 30 C 10.423457 9.872596 4.258852 11.734938 11.240863 31 C 11.765866 11.086585 5.685746 13.061319 12.442742 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623429 5.440114 5.704456 34 H 2.948088 4.201560 4.643229 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579336 4.944270 36 H 3.389057 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695137 7.058897 4.013348 5.210046 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653825 8.080512 5.858777 5.166820 45 H 9.207567 9.450931 2.733346 10.575034 10.795976 46 H 7.326677 6.542221 2.658615 8.566889 7.892367 47 H 11.205722 11.074147 4.641507 12.567283 12.451735 48 H 9.739396 8.740309 4.614599 10.950958 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886291 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112684 0.000000 26 C 8.909305 3.020018 11.032710 1.398887 9.209010 27 C 8.119669 3.764361 9.686125 1.398585 8.008357 28 C 9.988980 4.399600 12.127850 2.417356 10.085521 29 C 9.289151 4.943650 10.911634 2.417915 8.997986 30 C 10.165483 5.203435 12.077608 2.792527 9.993194 31 C 11.419160 6.606939 13.342027 4.219440 11.104246 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650618 3.879576 34 H 2.642878 4.400807 5.188584 5.927340 4.126345 35 H 6.314420 4.843178 5.707562 4.821359 6.492527 36 H 5.973635 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693500 5.911394 5.330633 7.509958 38 H 3.744678 5.588614 5.044689 5.591327 3.222819 39 H 4.670500 7.182325 3.363508 7.316374 4.219305 40 H 4.586921 8.499827 2.156208 9.956163 5.816187 41 H 5.637983 9.353351 2.136689 9.739549 5.280759 42 H 1.077129 6.817873 4.894060 8.228505 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438334 44 H 3.127194 8.502539 5.730900 8.723111 1.077017 45 H 9.006346 2.722202 11.278177 2.156295 9.524889 46 H 7.535415 4.024990 8.783399 2.139035 7.321154 47 H 10.824899 5.058447 13.115066 3.397051 10.979407 48 H 9.656388 5.881785 11.060924 3.397835 9.151015 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699343 4.992787 6.805596 6.224031 7.036314 34 H 6.921590 6.438005 8.156852 7.749757 8.526927 35 H 6.170795 4.572735 7.095830 5.753408 6.921177 36 H 7.649787 6.266579 8.689794 7.495006 8.626080 37 H 6.513933 5.464317 7.587811 6.704090 7.674487 38 H 6.889910 5.285968 7.752684 6.363167 7.526854 39 H 8.694259 6.918778 9.574091 7.988507 9.264281 40 H 11.120965 10.205871 12.350392 11.529938 12.542406 41 H 11.113008 9.383754 12.036150 10.452883 11.739907 42 H 9.186291 8.616985 10.345274 9.841863 10.648128 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822301 8.478725 10.597184 9.360040 10.388503 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353826 3.321063 0.000000 34 H 9.896323 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972041 2.479231 4.892865 4.822441 1.768374 38 H 8.698511 4.021748 2.540861 3.480893 3.450643 39 H 10.410072 4.273451 4.487583 4.651950 3.447231 40 H 13.895272 4.515574 6.118433 4.701898 6.463237 41 H 12.877278 5.761172 6.552450 6.205403 5.490119 42 H 11.948040 4.685821 3.632260 2.541240 6.706200 43 H 6.616601 5.156179 4.594613 5.161001 5.901276 44 H 11.411855 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863920 6.895697 6.655777 46 H 4.585742 5.542421 4.546538 5.975114 3.686220 47 H 2.666959 8.938338 7.671301 8.973345 8.122378 48 H 2.667270 8.012594 6.738450 8.308625 5.950975 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987669 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208408 6.989259 4.556678 5.338012 4.228538 43 H 6.830616 5.666815 6.563638 8.233907 9.337645 44 H 7.101280 8.264533 3.740177 4.576364 6.584159 45 H 7.984623 6.762897 7.384463 9.194489 11.159273 46 H 5.409876 4.812736 4.422589 5.913482 9.450829 47 H 9.684521 8.516953 8.763522 10.624097 13.250554 48 H 7.715663 7.083143 6.483003 7.969887 11.868076 41 42 43 44 45 41 H 0.000000 42 H 6.128260 0.000000 43 H 10.392200 7.464408 0.000000 44 H 5.476636 4.155445 9.289772 0.000000 45 H 11.552509 9.163643 2.249080 10.215534 0.000000 46 H 8.370982 8.092554 4.774355 7.764080 4.281443 47 H 13.082156 11.136265 4.693235 11.498776 2.449256 48 H 10.394277 10.294845 6.323545 9.404116 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251057302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852848311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000598 -0.000003264 -0.000002159 2 9 0.000000415 -0.000003553 -0.000000888 3 9 0.000000115 -0.000000204 -0.000000703 4 8 -0.000000089 0.000001370 0.000000645 5 7 -0.000000426 -0.000001816 0.000002969 6 7 0.000000380 0.000000202 -0.000001318 7 7 -0.000001261 -0.000000283 0.000004004 8 7 -0.000001081 -0.000002221 0.000004800 9 7 -0.000000418 0.000005238 0.000000604 10 6 -0.000000025 -0.000000404 -0.000000049 11 6 0.000000511 -0.000000598 -0.000001947 12 6 -0.000000179 -0.000001884 0.000001377 13 6 0.000000035 -0.000000319 -0.000000275 14 6 0.000000693 0.000001001 -0.000003157 15 6 0.000000414 -0.000001138 -0.000001743 16 6 0.000000334 -0.000001900 -0.000000625 17 6 -0.000000102 0.000001335 0.000000078 18 6 0.000000432 -0.000000514 -0.000001312 19 6 0.000000173 -0.000001917 -0.000000846 20 6 -0.000000044 0.000001400 -0.000000067 21 6 -0.000000629 -0.000003085 0.000003728 22 6 0.000000593 -0.000002544 -0.000001768 23 6 0.000000224 -0.000000194 -0.000000545 24 6 0.000000118 0.000000613 -0.000000929 25 6 -0.000001158 -0.000000470 0.000005427 26 6 0.000000190 -0.000000074 -0.000001025 27 6 -0.000000049 0.000002498 -0.000000367 28 6 0.000000063 0.000001099 -0.000000554 29 6 -0.000000226 0.000003702 -0.000000118 30 6 -0.000000135 0.000002989 -0.000000042 31 6 -0.000000149 0.000004214 0.000000180 32 1 0.000000648 -0.000001869 -0.000002468 33 1 -0.000000310 -0.000001675 0.000001679 34 1 -0.000000029 -0.000003309 0.000000832 35 1 0.000000529 0.000002280 -0.000002682 36 1 0.000000709 0.000001323 -0.000003325 37 1 0.000001053 0.000000727 -0.000004567 38 1 -0.000000546 0.000001452 0.000001936 39 1 -0.000000267 0.000002577 0.000000434 40 1 0.000000430 -0.000003178 -0.000001133 41 1 -0.000000168 0.000002689 0.000000150 42 1 -0.000000574 -0.000004462 0.000003222 43 1 0.000000587 -0.000003419 -0.000001673 44 1 -0.000001523 0.000000319 0.000006379 45 1 0.000000384 -0.000001522 -0.000001298 46 1 -0.000000046 0.000003038 -0.000000467 47 1 0.000000121 0.000000582 -0.000000620 48 1 -0.000000316 0.000005173 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000050 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= 5.09D-11 DEPred=-1.94D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.10042132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 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D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000049 0.000004 NO Predicted change in Energy=-2.064709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570530 2.601825 2 9 0 -3.556452 -0.945735 1.733666 3 9 0 -6.924681 -0.955649 -1.506370 4 8 0 -0.782365 0.315522 -1.214395 5 7 0 -2.183170 1.986171 0.810076 6 7 0 1.563171 -1.044162 0.236819 7 7 0 -1.974603 2.727560 -0.298815 8 7 0 -3.796942 3.457353 0.804317 9 7 0 8.658682 0.774928 -1.744819 10 6 0 -1.502783 -0.184673 -0.115635 11 6 0 -0.864161 -1.546713 0.272605 12 6 0 -1.375805 0.813209 1.054978 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773680 -2.474270 -0.935784 15 6 0 0.491469 -1.365357 0.888596 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407587 -0.220056 -1.795906 18 6 0 2.655851 -0.935383 1.065371 19 6 0 -5.260859 -0.963140 0.138706 20 6 0 -4.734916 -0.405274 -2.157406 21 6 0 -3.278536 2.424612 1.443612 22 6 0 2.396175 -1.184083 2.385803 23 6 0 -5.638407 -0.773932 -1.178593 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967382 3.596913 -0.254063 26 6 0 5.120588 -0.540810 1.252536 27 6 0 4.028767 -0.250219 -0.875015 28 6 0 6.331268 -0.193807 0.685543 29 6 0 5.234888 0.097461 -1.453339 30 6 0 6.394905 0.127990 -0.674321 31 6 0 7.643790 0.485085 -1.264957 32 1 0 -1.519392 -1.987159 1.024919 33 1 0 -0.332455 1.112519 1.137361 34 1 0 -1.699276 0.378659 1.995710 35 1 0 -0.097715 -2.051157 -1.674374 36 1 0 -1.754219 -2.608796 -1.389363 37 1 0 -0.395103 -3.448639 -0.632380 38 1 0 -1.020614 1.253138 -1.304491 39 1 0 -2.679146 0.062790 -2.540891 40 1 0 -5.972220 -1.247796 0.898244 41 1 0 -5.068751 -0.268265 -3.174898 42 1 0 -3.646947 1.972272 2.349079 43 1 0 3.070680 -1.162194 3.224200 44 1 0 -3.088482 4.355628 -1.008815 45 1 0 5.089030 -0.794183 2.302658 46 1 0 3.126081 -0.275576 -1.466775 47 1 0 7.228949 -0.172729 1.286094 48 1 0 5.285579 0.346219 -2.503459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522112 4.239976 6.279266 0.000000 5 N 4.942353 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334864 8.665459 3.075110 4.852485 7 N 5.854594 4.486237 6.287089 2.842120 1.350110 8 N 7.009120 4.506518 5.881888 4.799373 2.183729 9 N 9.329629 12.816788 15.680975 9.467089 11.204479 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545012 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148036 6.361335 2.803682 4.993017 15 C 1.743804 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248155 9.919721 4.310849 5.658337 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786253 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992984 10.103443 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621284 11.064230 5.107897 6.655862 25 C 6.973553 4.993368 6.160707 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454758 7.741206 27 C 4.962210 8.051367 10.994283 4.856154 6.813892 28 C 6.065377 9.971508 13.457529 7.380580 8.789964 29 C 6.276753 9.409193 12.205203 6.025942 7.982346 30 C 6.749415 10.294697 13.389472 7.200003 8.901664 31 C 8.172471 11.682655 14.641529 8.428013 10.155204 32 H 2.789560 2.395099 6.057110 3.295463 4.034118 33 H 3.240593 3.871195 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979916 6.916345 2.506291 5.178961 36 H 4.821514 3.970784 5.429573 3.086543 5.112264 37 H 3.909498 4.675129 7.043738 3.828527 5.900426 38 H 5.132747 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411939 42 H 5.647372 2.983570 5.846431 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060588 6.583550 44 H 7.927259 5.987040 6.570666 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933569 7.927361 46 H 4.889409 7.439636 10.073822 3.960939 6.203845 47 H 6.763424 10.822326 14.447701 8.406663 9.668269 48 H 7.096959 9.889585 12.319883 6.203432 8.333737 6 7 8 9 10 6 N 0.000000 7 N 5.198907 0.000000 8 N 7.022571 2.251759 0.000000 9 N 7.588298 10.907358 12.993694 0.000000 10 C 3.203594 2.955887 4.401571 10.335882 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571665 2.419928 3.593915 10.417834 1.543447 13 C 4.634497 3.282763 4.147015 11.753336 1.526402 14 C 2.980114 5.376520 6.881294 10.009060 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243046 12.870074 2.558148 17 C 5.433190 3.603215 4.520629 12.107331 2.540244 18 C 1.375602 6.059642 7.810430 6.845167 4.387776 19 C 6.825216 4.961065 4.703918 14.153522 3.846275 20 C 6.768041 4.570375 4.956963 13.451824 3.829383 21 C 6.077077 2.197288 1.320604 12.465342 3.520358 22 C 2.309027 6.450723 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022618 14.391885 4.310510 24 C 2.447714 6.828959 8.740595 5.378871 5.501700 25 C 6.504341 1.320374 1.351967 12.056174 4.057660 26 C 3.733666 7.964337 9.783074 4.820105 6.772574 27 C 2.818810 6.726041 8.820882 4.821162 5.583816 28 C 4.864073 8.859506 10.766880 3.501709 7.874918 29 C 4.200172 7.760612 9.897466 3.502326 6.874973 30 C 5.054678 8.771968 10.823343 2.586346 7.923595 31 C 6.447315 9.923488 12.000276 1.159432 9.242798 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009260 2.714334 4.196646 9.447830 2.149971 34 H 3.970097 3.295146 3.911263 11.019795 2.194021 35 H 2.724930 5.315168 7.083211 9.201424 2.808496 36 H 4.012184 5.451105 6.766321 10.954654 2.749904 37 H 3.220537 6.383692 7.831304 10.052217 3.485320 38 H 3.785389 2.023709 4.124759 9.701101 1.926957 39 H 5.190210 3.553067 4.895196 11.388030 2.706832 40 H 7.567104 5.763449 5.184504 15.004683 4.704684 41 H 7.498281 5.178858 5.597488 13.841091 4.699171 42 H 6.380113 3.221573 2.148081 13.023906 3.914673 43 H 3.348277 7.279883 8.623241 7.724594 5.746878 44 H 7.235138 2.096529 2.143890 12.302804 4.891477 45 H 4.094125 8.310550 9.963989 5.620195 7.047811 46 H 2.436318 6.033236 8.186627 5.638310 4.822886 47 H 5.827643 9.779007 11.618084 3.482617 8.843536 48 H 4.826863 7.952452 10.154444 3.483841 7.215637 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844049 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394535 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431475 5.994570 5.374463 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535099 6.990648 5.288249 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155765 26 C 6.147302 6.638940 8.275039 6.577948 4.716044 27 C 5.190248 5.836536 7.009389 5.292787 4.106864 28 C 7.333149 7.781359 9.375351 7.636066 5.959615 29 C 6.548327 7.106702 8.274702 6.556261 5.488580 30 C 7.509682 7.990240 9.379750 7.630775 6.286759 31 C 8.881302 9.318953 10.677020 8.928603 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623090 34 H 2.715431 1.085561 2.893358 4.193994 3.011089 35 H 2.152355 4.157821 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735310 39 H 3.714893 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756041 6.230387 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777501 8.535795 6.905184 4.843901 46 H 4.534673 5.273678 6.173913 4.508253 3.698185 47 H 8.271241 8.664138 10.352614 8.618347 6.853759 48 H 7.007783 7.566677 8.529087 6.864939 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408048 4.183945 6.830050 4.136332 4.805895 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884222 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140085 7.341891 5.119412 4.771204 26 C 9.088654 9.062320 2.503127 10.449565 10.429622 27 C 8.083588 7.493217 2.473752 9.371928 8.858369 28 C 10.279472 10.050053 3.768673 11.630491 11.427489 29 C 9.398902 8.655087 3.749946 10.668654 10.007269 30 C 10.423438 9.872585 4.258851 11.734922 11.240855 31 C 11.765845 11.086572 5.685745 13.061302 12.442731 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117499 4.453790 3.623404 5.440114 5.704459 34 H 2.948088 4.201563 4.643207 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579346 4.944278 36 H 3.389069 2.933425 5.317400 4.164097 3.785492 37 H 4.564718 4.566465 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348697 4.695156 7.058868 4.013366 5.210068 43 H 7.541532 8.249669 2.209993 8.886757 9.511148 44 H 5.392499 4.653839 8.080496 5.858781 5.166836 45 H 9.207573 9.450944 2.733345 10.575038 10.795987 46 H 7.326640 6.542188 2.658613 8.566859 7.892342 47 H 11.205720 11.074153 4.641507 12.567281 12.451740 48 H 9.739359 8.740277 4.614599 10.950928 10.054591 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761894 8.799299 0.000000 24 C 7.886246 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205134 8.112643 0.000000 26 C 8.909294 3.020020 11.032711 1.398886 9.209009 27 C 8.119571 3.764359 9.686108 1.398585 8.008252 28 C 9.988950 4.399601 12.127847 2.417355 10.085500 29 C 9.289044 4.943648 10.911616 2.417915 8.997869 30 C 10.165411 5.203435 12.077597 2.792526 9.993120 31 C 11.419078 6.606939 13.342015 4.219440 11.104160 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650575 3.879577 34 H 2.642877 4.400801 5.188586 5.927306 4.126346 35 H 6.314426 4.843175 5.707572 4.821368 6.492532 36 H 5.973649 5.788562 4.300938 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330652 7.509963 38 H 3.744681 5.588628 5.044688 5.591311 3.222823 39 H 4.670518 7.182332 3.363508 7.316372 4.219323 40 H 4.586931 8.499819 2.156208 9.956151 5.816190 41 H 5.638004 9.353355 2.136689 9.739548 5.280779 42 H 1.077129 6.817862 4.894081 8.228458 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723073 1.077017 45 H 9.006374 2.722206 11.278184 2.156294 9.524932 46 H 7.535283 4.024985 8.783374 2.139035 7.321006 47 H 10.824890 5.058449 13.115067 3.397051 10.979410 48 H 9.656250 5.881783 11.060899 3.397835 9.150856 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699336 4.992692 6.805574 6.223936 7.036253 34 H 6.921580 6.437936 8.156831 7.749686 8.526878 35 H 6.170789 4.572768 7.095829 5.753440 6.921192 36 H 7.649782 6.266607 8.689793 7.495034 8.626094 37 H 6.513926 5.464375 7.587815 6.704148 7.674519 38 H 6.889919 5.285904 7.752681 6.363100 7.526818 39 H 8.694267 6.918758 9.574095 7.988486 9.264272 40 H 11.120959 10.205849 12.350383 11.529915 12.542389 41 H 11.113014 9.383743 12.036154 10.452870 11.739903 42 H 9.186275 8.616892 10.345241 9.841762 10.648056 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822303 8.478618 10.597165 9.359918 10.388428 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353760 3.321064 0.000000 34 H 9.896270 2.563569 1.772995 0.000000 35 H 8.156657 3.051466 4.239081 4.683858 0.000000 36 H 9.894956 2.504063 4.717407 4.515155 1.770931 37 H 8.972076 2.479232 4.892860 4.822441 1.768374 38 H 8.698470 4.021747 2.540862 3.480894 3.450641 39 H 10.410061 4.273444 4.487587 4.651953 3.447233 40 H 13.895253 4.515571 6.118432 4.701898 6.463248 41 H 12.877272 5.761164 6.552453 6.205406 5.490126 42 H 11.947959 4.685828 3.632257 2.541239 6.706207 43 H 6.616600 5.156178 4.594621 5.160998 5.901272 44 H 11.411765 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863952 6.895714 6.655756 46 H 4.585743 5.542425 4.546406 5.975023 3.686278 47 H 2.666960 8.938336 7.671298 8.973338 8.122369 48 H 2.667270 8.012599 6.738331 8.308536 5.951021 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987685 6.187953 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208426 6.989268 4.556682 5.338030 4.228553 43 H 6.830613 5.666807 6.563654 8.233916 9.337636 44 H 7.101287 8.264538 3.740181 4.576382 6.584161 45 H 7.984603 6.762862 7.384497 9.194506 11.159274 46 H 5.409920 4.812825 4.422486 5.913449 9.450800 47 H 9.684513 8.516943 8.763533 10.624107 13.250550 48 H 7.715704 7.083222 6.482908 7.969855 11.868046 41 42 43 44 45 41 H 0.000000 42 H 6.128283 0.000000 43 H 10.392204 7.464397 0.000000 44 H 5.476656 4.155445 9.289783 0.000000 45 H 11.552520 9.163663 2.249091 10.215582 0.000000 46 H 8.370963 8.092433 4.774349 7.763928 4.281442 47 H 13.082164 11.136251 4.693240 11.498783 2.449258 48 H 10.394257 10.294717 6.323541 9.403947 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259685414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861476531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000729 -0.000003393 -0.000001972 2 9 0.000000380 -0.000003521 -0.000000929 3 9 0.000000233 -0.000000185 -0.000000666 4 8 -0.000000356 0.000001441 0.000000604 5 7 -0.000000822 -0.000001837 0.000003055 6 7 0.000000266 0.000000158 -0.000001493 7 7 -0.000000612 -0.000000187 0.000004028 8 7 -0.000001120 -0.000002462 0.000005493 9 7 -0.000000395 0.000005175 0.000000574 10 6 0.000000066 -0.000000263 0.000000029 11 6 0.000000470 -0.000000721 -0.000001894 12 6 -0.000000269 -0.000001911 0.000001318 13 6 0.000000091 -0.000000289 -0.000000114 14 6 0.000000723 0.000001052 -0.000003241 15 6 0.000000536 -0.000000980 -0.000001793 16 6 0.000000163 -0.000001888 -0.000000655 17 6 -0.000000072 0.000001359 0.000000072 18 6 0.000000261 -0.000000686 -0.000001351 19 6 0.000000412 -0.000001897 -0.000000778 20 6 -0.000000061 0.000001420 -0.000000103 21 6 -0.000000816 -0.000003014 0.000003648 22 6 0.000000446 -0.000002438 -0.000001536 23 6 0.000000047 -0.000000258 -0.000000508 24 6 0.000000260 0.000000628 -0.000000923 25 6 -0.000001292 -0.000000782 0.000005113 26 6 0.000000277 -0.000000030 -0.000000901 27 6 0.000000026 0.000002517 -0.000000616 28 6 0.000000096 0.000001140 -0.000000597 29 6 -0.000000102 0.000003682 -0.000000075 30 6 -0.000000104 0.000003018 -0.000000237 31 6 -0.000000420 0.000004221 0.000000354 32 1 0.000000726 -0.000001937 -0.000002490 33 1 -0.000000319 -0.000001666 0.000001691 34 1 -0.000000002 -0.000003274 0.000000717 35 1 0.000000506 0.000002236 -0.000002651 36 1 0.000000730 0.000001334 -0.000003302 37 1 0.000001039 0.000000741 -0.000004552 38 1 -0.000000518 0.000001450 0.000001916 39 1 -0.000000195 0.000002634 0.000000389 40 1 0.000000445 -0.000003181 -0.000001172 41 1 -0.000000169 0.000002702 0.000000102 42 1 -0.000000443 -0.000004357 0.000002966 43 1 0.000000559 -0.000003423 -0.000001669 44 1 -0.000001521 0.000000428 0.000006265 45 1 0.000000392 -0.000001481 -0.000001319 46 1 -0.000000046 0.000003010 -0.000000454 47 1 0.000000106 0.000000594 -0.000000596 48 1 -0.000000327 0.000005120 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000051 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= -1.91D-11 DEPred=-2.06D-11 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.35899144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 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2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00001 -0.00001 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.176402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570491 2.601824 2 9 0 -3.556459 -0.945766 1.733655 3 9 0 -6.924670 -0.955661 -1.506398 4 8 0 -0.782368 0.315559 -1.214375 5 7 0 -2.183201 1.986168 0.810108 6 7 0 1.563179 -1.044153 0.236813 7 7 0 -1.974631 2.727575 -0.298771 8 7 0 -3.796996 3.457326 0.804348 9 7 0 8.658712 0.774844 -1.744839 10 6 0 -1.502786 -0.184656 -0.115625 11 6 0 -0.864154 -1.546695 0.272601 12 6 0 -1.375826 0.813213 1.055001 13 6 0 -2.968340 -0.395535 -0.486548 14 6 0 -0.773668 -2.474238 -0.935799 15 6 0 0.491476 -1.365337 0.888591 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407582 -0.220029 -1.795905 18 6 0 2.655859 -0.935367 1.065365 19 6 0 -5.260856 -0.963162 0.138685 20 6 0 -4.734907 -0.405254 -2.157415 21 6 0 -3.278582 2.424585 1.443636 22 6 0 2.396179 -1.184049 2.385800 23 6 0 -5.638400 -0.773937 -1.178613 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967425 3.596911 -0.254021 26 6 0 5.120587 -0.540745 1.252544 27 6 0 4.028796 -0.250302 -0.875042 28 6 0 6.331272 -0.193763 0.685549 29 6 0 5.234922 0.097356 -1.453369 30 6 0 6.394926 0.127949 -0.674335 31 6 0 7.643816 0.485021 -1.264974 32 1 0 -1.519381 -1.987155 1.024910 33 1 0 -0.332479 1.112533 1.137395 34 1 0 -1.699297 0.378648 1.995725 35 1 0 -0.097706 -2.051114 -1.674385 36 1 0 -1.754206 -2.608767 -1.389377 37 1 0 -0.395083 -3.448609 -0.632406 38 1 0 -1.020622 1.253175 -1.304459 39 1 0 -2.679140 0.062836 -2.540882 40 1 0 -5.972219 -1.247837 0.898215 41 1 0 -5.068739 -0.268230 -3.174906 42 1 0 -3.646996 1.972228 2.349092 43 1 0 3.070683 -1.162156 3.224198 44 1 0 -3.088527 4.355635 -1.008765 45 1 0 5.089016 -0.794048 2.302683 46 1 0 3.126120 -0.275709 -1.466815 47 1 0 7.228943 -0.172634 1.286112 48 1 0 5.285626 0.346047 -2.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522096 4.239977 6.279264 0.000000 5 N 4.942332 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075119 4.852513 7 N 5.854569 4.486242 6.287089 2.842120 1.350110 8 N 7.009101 4.506516 5.881866 4.799367 2.183729 9 N 9.329629 12.816818 15.680986 9.467118 11.204559 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544992 2.882662 6.362339 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248168 9.919724 4.310850 5.658358 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786237 3.394199 5.781238 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031227 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621303 11.064235 5.107907 6.655903 25 C 6.973530 4.993369 6.160694 4.057589 2.083716 26 C 4.694501 8.699806 12.364147 6.454752 7.741211 27 C 4.962213 8.051401 10.994297 4.856196 6.813989 28 C 6.065377 9.971522 13.457530 7.380582 8.789986 29 C 6.276755 9.409229 12.205218 6.025985 7.982448 30 C 6.749416 10.294723 13.389480 7.200027 8.901730 31 C 8.172471 11.682683 14.641539 8.428040 10.155278 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240566 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296040 6.430379 3.339085 2.055231 35 H 4.384618 4.979910 6.916334 2.506294 5.178962 36 H 4.821523 3.970770 5.429563 3.086548 5.112260 37 H 3.909517 4.675121 7.043732 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328354 3.895420 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749470 5.411930 42 H 5.647360 2.983563 5.846408 4.863019 2.123997 43 H 2.443170 6.796143 11.060211 6.060575 6.583546 44 H 7.927235 5.987042 6.570654 4.656486 3.121263 45 H 4.424296 8.665509 12.604122 6.933547 7.927327 46 H 4.889413 7.439681 10.073842 3.961010 6.203979 47 H 6.763422 10.822334 14.447699 8.406656 9.668270 48 H 7.096962 9.889629 12.319903 6.203494 8.333871 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022598 2.251759 0.000000 9 N 7.588299 10.907441 12.993795 0.000000 10 C 3.203606 2.955887 4.401565 10.335910 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571693 2.419927 3.593915 10.417895 1.543447 13 C 4.634504 3.282764 4.147002 11.753358 1.526402 14 C 2.980103 5.376521 6.881284 10.009040 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525775 16 C 5.503393 4.074000 4.243036 12.870098 2.558148 17 C 5.433193 3.603211 4.520608 12.107346 2.540244 18 C 1.375602 6.059657 7.810455 6.845168 4.387782 19 C 6.825222 4.961067 4.703904 14.153541 3.846275 20 C 6.768043 4.570372 4.956938 13.451836 3.829383 21 C 6.077106 2.197288 1.320604 12.465433 3.520352 22 C 2.309027 6.450713 7.899288 7.753629 4.738971 23 C 7.344330 5.143725 5.022598 14.391899 4.310510 24 C 2.447715 6.828994 8.740641 5.378871 5.501715 25 C 6.504366 1.320374 1.351967 12.056271 4.057656 26 C 3.733668 7.964333 9.783083 4.820105 6.772574 27 C 2.818810 6.726141 8.820991 4.821161 5.583854 28 C 4.864076 8.859521 10.766910 3.501709 7.874924 29 C 4.200173 7.760721 9.897586 3.502326 6.875013 30 C 5.054680 8.772034 10.823424 2.586346 7.923619 31 C 6.447316 9.923564 12.000369 1.159432 9.242825 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009296 2.714331 4.196647 9.447901 2.149972 34 H 3.970124 3.295145 3.911263 11.019853 2.194021 35 H 2.724920 5.315170 7.083203 9.201406 2.808496 36 H 4.012176 5.451106 6.766306 10.954636 2.749904 37 H 3.220518 6.383692 7.831296 10.052178 3.485320 38 H 3.785402 2.023709 4.124754 9.701147 1.926958 39 H 5.190211 3.553059 4.895173 11.388044 2.706831 40 H 7.567111 5.763453 5.184493 15.004703 4.704684 41 H 7.498281 5.178852 5.597460 13.841099 4.699171 42 H 6.380142 3.221573 2.148080 13.023996 3.914667 43 H 3.348277 7.279870 8.623242 7.724595 5.746873 44 H 7.235160 2.096529 2.143890 12.302906 4.891474 45 H 4.094130 8.310505 9.963954 5.620194 7.047796 46 H 2.436317 6.033382 8.186773 5.638310 4.822944 47 H 5.827645 9.779000 11.618090 3.482617 8.843535 48 H 4.826863 7.952601 10.154603 3.483841 7.215689 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394555 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535133 6.990658 5.288238 3.573483 25 C 5.581914 3.463481 3.999213 6.491244 6.155766 26 C 6.147304 6.638946 8.275039 6.577954 4.716045 27 C 5.190248 5.836615 7.009418 5.292754 4.106865 28 C 7.333151 7.781378 9.375356 7.636066 5.959617 29 C 6.548328 7.106782 8.274732 6.556228 5.488581 30 C 7.509684 7.990292 9.379768 7.630758 6.286761 31 C 8.881304 9.319009 10.677040 8.928584 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715432 1.085561 2.893357 4.193994 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431959 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718325 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230376 5.513561 43 H 4.933836 5.327189 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777476 8.535784 6.905206 4.843904 46 H 4.534673 5.273787 6.173956 4.508199 3.698186 47 H 8.271243 8.664141 10.352613 8.618355 6.853760 48 H 7.007783 7.566779 8.529128 6.864893 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183927 6.830077 4.136319 4.805875 22 C 6.629362 7.218007 1.368512 7.983014 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140070 7.341910 5.119406 4.771187 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083615 7.493238 2.473753 9.371950 8.858385 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398932 8.655110 3.749947 10.668678 10.007286 30 C 10.423458 9.872596 4.258852 11.734938 11.240863 31 C 11.765867 11.086586 5.685746 13.061320 12.442742 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623430 5.440114 5.704456 34 H 2.948088 4.201560 4.643230 4.234827 5.203653 35 H 4.563075 3.784563 4.041441 5.579335 4.944270 36 H 3.389057 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847704 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695137 7.058898 4.013348 5.210046 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653825 8.080512 5.858776 5.166820 45 H 9.207567 9.450931 2.733346 10.575034 10.795976 46 H 7.326678 6.542221 2.658615 8.566890 7.892367 47 H 11.205722 11.074147 4.641507 12.567283 12.451735 48 H 9.739397 8.740309 4.614599 10.950958 10.054617 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761876 8.799300 0.000000 24 C 7.886293 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112685 0.000000 26 C 8.909306 3.020018 11.032710 1.398887 9.209010 27 C 8.119672 3.764361 9.686126 1.398585 8.008360 28 C 9.988981 4.399600 12.127850 2.417356 10.085522 29 C 9.289154 4.943650 10.911634 2.417915 8.997989 30 C 10.165485 5.203435 12.077608 2.792527 9.993196 31 C 11.419162 6.606939 13.342028 4.219440 11.104248 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650619 3.879576 34 H 2.642878 4.400807 5.188584 5.927341 4.126345 35 H 6.314420 4.843178 5.707561 4.821359 6.492527 36 H 5.973635 5.788565 4.300928 6.341778 6.424280 37 H 6.864322 4.693500 5.911394 5.330632 7.509958 38 H 3.744677 5.588614 5.044689 5.591328 3.222819 39 H 4.670500 7.182324 3.363508 7.316374 4.219304 40 H 4.586921 8.499827 2.156208 9.956163 5.816187 41 H 5.637982 9.353351 2.136689 9.739548 5.280759 42 H 1.077129 6.817873 4.894059 8.228506 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438334 44 H 3.127194 8.502538 5.730900 8.723112 1.077017 45 H 9.006346 2.722202 11.278177 2.156295 9.524888 46 H 7.535418 4.024990 8.783399 2.139035 7.321158 47 H 10.824899 5.058447 13.115066 3.397051 10.979408 48 H 9.656392 5.881785 11.060925 3.397835 9.151019 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699343 4.992789 6.805597 6.224033 7.036316 34 H 6.921590 6.438007 8.156853 7.749759 8.526929 35 H 6.170795 4.572734 7.095830 5.753407 6.921177 36 H 7.649787 6.266579 8.689794 7.495005 8.626079 37 H 6.513933 5.464316 7.587811 6.704089 7.674487 38 H 6.889910 5.285969 7.752684 6.363169 7.526855 39 H 8.694259 6.918778 9.574091 7.988507 9.264282 40 H 11.120965 10.205872 12.350392 11.529939 12.542407 41 H 11.113008 9.383754 12.036150 10.452883 11.739907 42 H 9.186292 8.616988 10.345276 9.841866 10.648130 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822301 8.478728 10.597185 9.360043 10.388505 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353828 3.321062 0.000000 34 H 9.896325 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972039 2.479231 4.892865 4.822441 1.768374 38 H 8.698512 4.021748 2.540861 3.480893 3.450643 39 H 10.410073 4.273451 4.487583 4.651950 3.447231 40 H 13.895273 4.515574 6.118433 4.701898 6.463236 41 H 12.877278 5.761172 6.552450 6.205403 5.490118 42 H 11.948042 4.685821 3.632260 2.541240 6.706199 43 H 6.616601 5.156179 4.594613 5.161001 5.901276 44 H 11.411857 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863920 6.895697 6.655778 46 H 4.585742 5.542421 4.546541 5.975117 3.686218 47 H 2.666959 8.938338 7.671302 8.973345 8.122378 48 H 2.667270 8.012594 6.738453 8.308627 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987669 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208408 6.989259 4.556678 5.338012 4.228537 43 H 6.830616 5.666815 6.563638 8.233907 9.337645 44 H 7.101280 8.264533 3.740177 4.576363 6.584160 45 H 7.984623 6.762898 7.384462 9.194489 11.159273 46 H 5.409874 4.812734 4.422592 5.913483 9.450830 47 H 9.684521 8.516953 8.763522 10.624097 13.250555 48 H 7.715662 7.083141 6.483006 7.969888 11.868077 41 42 43 44 45 41 H 0.000000 42 H 6.128259 0.000000 43 H 10.392200 7.464408 0.000000 44 H 5.476636 4.155445 9.289772 0.000000 45 H 11.552508 9.163643 2.249080 10.215533 0.000000 46 H 8.370982 8.092557 4.774355 7.764083 4.281443 47 H 13.082156 11.136266 4.693235 11.498776 2.449256 48 H 10.394277 10.294848 6.323545 9.404120 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250811381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852602388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000593 -0.000003256 -0.000002165 2 9 0.000000415 -0.000003554 -0.000000887 3 9 0.000000112 -0.000000205 -0.000000704 4 8 -0.000000082 0.000001370 0.000000646 5 7 -0.000000414 -0.000001810 0.000002965 6 7 0.000000384 0.000000205 -0.000001312 7 7 -0.000001284 -0.000000292 0.000003993 8 7 -0.000001086 -0.000002222 0.000004777 9 7 -0.000000418 0.000005239 0.000000605 10 6 -0.000000028 -0.000000409 -0.000000052 11 6 0.000000512 -0.000000594 -0.000001948 12 6 -0.000000175 -0.000001884 0.000001379 13 6 0.000000032 -0.000000319 -0.000000280 14 6 0.000000692 0.000000999 -0.000003155 15 6 0.000000412 -0.000001148 -0.000001741 16 6 0.000000339 -0.000001901 -0.000000622 17 6 -0.000000104 0.000001334 0.000000078 18 6 0.000000437 -0.000000508 -0.000001310 19 6 0.000000167 -0.000001918 -0.000000847 20 6 -0.000000043 0.000001400 -0.000000066 21 6 -0.000000623 -0.000003085 0.000003736 22 6 0.000000599 -0.000002550 -0.000001776 23 6 0.000000229 -0.000000191 -0.000000547 24 6 0.000000114 0.000000613 -0.000000928 25 6 -0.000001143 -0.000000455 0.000005444 26 6 0.000000187 -0.000000076 -0.000001028 27 6 -0.000000051 0.000002498 -0.000000360 28 6 0.000000062 0.000001097 -0.000000553 29 6 -0.000000229 0.000003702 -0.000000119 30 6 -0.000000136 0.000002988 -0.000000038 31 6 -0.000000143 0.000004214 0.000000176 32 1 0.000000646 -0.000001867 -0.000002467 33 1 -0.000000310 -0.000001675 0.000001679 34 1 -0.000000029 -0.000003311 0.000000835 35 1 0.000000530 0.000002281 -0.000002682 36 1 0.000000708 0.000001322 -0.000003326 37 1 0.000001053 0.000000727 -0.000004568 38 1 -0.000000546 0.000001452 0.000001936 39 1 -0.000000269 0.000002575 0.000000436 40 1 0.000000429 -0.000003178 -0.000001132 41 1 -0.000000168 0.000002688 0.000000152 42 1 -0.000000578 -0.000004465 0.000003230 43 1 0.000000587 -0.000003419 -0.000001673 44 1 -0.000001523 0.000000316 0.000006381 45 1 0.000000384 -0.000001523 -0.000001298 46 1 -0.000000046 0.000003038 -0.000000467 47 1 0.000000122 0.000000582 -0.000000620 48 1 -0.000000316 0.000005175 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000053 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= 4.55D-13 DEPred=-2.18D-11 R=-2.09D-02 Trust test=-2.09D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.65209453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.319762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570532 2.601825 2 9 0 -3.556452 -0.945734 1.733666 3 9 0 -6.924682 -0.955648 -1.506369 4 8 0 -0.782365 0.315520 -1.214396 5 7 0 -2.183169 1.986171 0.810075 6 7 0 1.563170 -1.044163 0.236820 7 7 0 -1.974602 2.727559 -0.298817 8 7 0 -3.796940 3.457353 0.804316 9 7 0 8.658681 0.774930 -1.744818 10 6 0 -1.502783 -0.184674 -0.115635 11 6 0 -0.864161 -1.546713 0.272605 12 6 0 -1.375805 0.813209 1.054978 13 6 0 -2.968340 -0.395545 -0.486549 14 6 0 -0.773681 -2.474271 -0.935783 15 6 0 0.491469 -1.365358 0.888596 16 6 0 -3.929329 -0.768445 0.445795 17 6 0 -3.407587 -0.220056 -1.795906 18 6 0 2.655851 -0.935384 1.065371 19 6 0 -5.260859 -0.963139 0.138707 20 6 0 -4.734916 -0.405275 -2.157406 21 6 0 -3.278535 2.424613 1.443611 22 6 0 2.396175 -1.184084 2.385803 23 6 0 -5.638408 -0.773932 -1.178592 24 6 0 3.952377 -0.572936 0.483682 25 6 0 -2.967381 3.596913 -0.254064 26 6 0 5.120588 -0.540812 1.252535 27 6 0 4.028766 -0.250216 -0.875014 28 6 0 6.331268 -0.193808 0.685543 29 6 0 5.234887 0.097465 -1.453338 30 6 0 6.394904 0.127992 -0.674320 31 6 0 7.643790 0.485087 -1.264957 32 1 0 -1.519392 -1.987159 1.024919 33 1 0 -0.332454 1.112518 1.137360 34 1 0 -1.699275 0.378659 1.995709 35 1 0 -0.097715 -2.051159 -1.674374 36 1 0 -1.754219 -2.608797 -1.389362 37 1 0 -0.395104 -3.448640 -0.632379 38 1 0 -1.020614 1.253136 -1.304492 39 1 0 -2.679147 0.062789 -2.540892 40 1 0 -5.972220 -1.247794 0.898245 41 1 0 -5.068752 -0.268266 -3.174898 42 1 0 -3.646945 1.972274 2.349079 43 1 0 3.070680 -1.162195 3.224200 44 1 0 -3.088481 4.355628 -1.008817 45 1 0 5.089031 -0.794187 2.302657 46 1 0 3.126080 -0.275572 -1.466774 47 1 0 7.228950 -0.172732 1.286093 48 1 0 5.285578 0.346224 -2.503458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522113 4.239976 6.279266 0.000000 5 N 4.942353 3.366748 6.041702 2.975199 0.000000 6 N 2.557714 5.334864 8.665459 3.075110 4.852484 7 N 5.854595 4.486237 6.287089 2.842120 1.350110 8 N 7.009120 4.506518 5.881889 4.799373 2.183729 9 N 9.329629 12.816787 15.680975 9.467088 11.204477 10 C 3.788367 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545012 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148036 6.361336 2.803682 4.993017 15 C 1.743804 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248154 9.919721 4.310850 5.658336 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786254 3.394202 5.781257 4.212379 1.339189 22 C 1.710787 5.992984 10.103442 5.031239 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621283 11.064230 5.107896 6.655861 25 C 6.973554 4.993367 6.160707 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454758 7.741206 27 C 4.962210 8.051366 10.994283 4.856152 6.813889 28 C 6.065377 9.971507 13.457529 7.380580 8.789963 29 C 6.276752 9.409192 12.205202 6.025940 7.982342 30 C 6.749415 10.294696 13.389471 7.200002 8.901662 31 C 8.172471 11.682654 14.641528 8.428012 10.155202 32 H 2.789559 2.395099 6.057110 3.295463 4.034118 33 H 3.240594 3.871194 7.397573 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979916 6.916346 2.506291 5.178961 36 H 4.821514 3.970784 5.429574 3.086543 5.112264 37 H 3.909497 4.675129 7.043738 3.828527 5.900426 38 H 5.132747 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895430 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411939 42 H 5.647372 2.983570 5.846431 4.863024 2.123997 43 H 2.443171 6.796133 11.060208 6.060589 6.583550 44 H 7.927260 5.987040 6.570666 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933570 7.927362 46 H 4.889408 7.439635 10.073821 3.960937 6.203841 47 H 6.763424 10.822326 14.447701 8.406663 9.668269 48 H 7.096959 9.889584 12.319882 6.203430 8.333732 6 7 8 9 10 6 N 0.000000 7 N 5.198906 0.000000 8 N 7.022570 2.251759 0.000000 9 N 7.588298 10.907355 12.993690 0.000000 10 C 3.203594 2.955887 4.401571 10.335881 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571665 2.419928 3.593915 10.417832 1.543447 13 C 4.634496 3.282763 4.147015 11.753335 1.526402 14 C 2.980114 5.376520 6.881294 10.009061 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503384 4.073997 4.243046 12.870074 2.558148 17 C 5.433190 3.603215 4.520630 12.107330 2.540244 18 C 1.375602 6.059641 7.810429 6.845167 4.387776 19 C 6.825216 4.961065 4.703918 14.153521 3.846275 20 C 6.768041 4.570375 4.956964 13.451824 3.829383 21 C 6.077077 2.197288 1.320604 12.465339 3.520358 22 C 2.309027 6.450723 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022619 14.391884 4.310510 24 C 2.447714 6.828958 8.740593 5.378871 5.501700 25 C 6.504340 1.320374 1.351967 12.056171 4.057660 26 C 3.733665 7.964337 9.783074 4.820105 6.772574 27 C 2.818810 6.726037 8.820879 4.821162 5.583815 28 C 4.864073 8.859505 10.766879 3.501709 7.874917 29 C 4.200172 7.760608 9.897462 3.502326 6.874972 30 C 5.054678 8.771966 10.823341 2.586346 7.923594 31 C 6.447315 9.923486 12.000273 1.159432 9.242798 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009259 2.714334 4.196646 9.447827 2.149971 34 H 3.970096 3.295146 3.911263 11.019793 2.194021 35 H 2.724930 5.315167 7.083211 9.201425 2.808496 36 H 4.012184 5.451105 6.766322 10.954655 2.749904 37 H 3.220537 6.383692 7.831305 10.052219 3.485320 38 H 3.785388 2.023709 4.124759 9.701099 1.926957 39 H 5.190209 3.553067 4.895196 11.388030 2.706832 40 H 7.567104 5.763449 5.184504 15.004682 4.704684 41 H 7.498281 5.178858 5.597489 13.841091 4.699171 42 H 6.380112 3.221573 2.148081 13.023903 3.914673 43 H 3.348277 7.279884 8.623241 7.724594 5.746879 44 H 7.235137 2.096529 2.143890 12.302801 4.891477 45 H 4.094125 8.310552 9.963990 5.620195 7.047812 46 H 2.436319 6.033231 8.186623 5.638310 4.822884 47 H 5.827643 9.779008 11.618084 3.482617 8.843536 48 H 4.826864 7.952447 10.154439 3.483841 7.215635 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844049 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394534 5.859301 4.258460 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792900 2.523497 3.431476 5.994570 5.374462 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535097 6.990647 5.288249 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155765 26 C 6.147302 6.638939 8.275039 6.577948 4.716044 27 C 5.190248 5.836534 7.009388 5.292788 4.106864 28 C 7.333149 7.781358 9.375351 7.636066 5.959615 29 C 6.548327 7.106699 8.274701 6.556262 5.488580 30 C 7.509682 7.990238 9.379749 7.630776 6.286759 31 C 8.881302 9.318951 10.677019 8.928604 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623090 34 H 2.715431 1.085561 2.893359 4.193994 3.011089 35 H 2.152355 4.157821 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753729 3.735310 39 H 3.714893 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647364 6.464765 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943571 2.859407 3.756042 6.230387 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777501 8.535796 6.905184 4.843901 46 H 4.534673 5.273674 6.173912 4.508254 3.698185 47 H 8.271241 8.664138 10.352614 8.618347 6.853758 48 H 7.007783 7.566674 8.529086 6.864940 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408048 4.183945 6.830049 4.136333 4.805896 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884222 7.712984 1.466531 9.227946 9.081438 25 C 4.524544 4.140086 7.341890 5.119412 4.771205 26 C 9.088654 9.062320 2.503127 10.449565 10.429622 27 C 8.083587 7.493217 2.473752 9.371927 8.858368 28 C 10.279471 10.050053 3.768673 11.630491 11.427489 29 C 9.398902 8.655087 3.749946 10.668653 10.007268 30 C 10.423437 9.872584 4.258851 11.734922 11.240854 31 C 11.765844 11.086571 5.685745 13.061301 12.442731 32 H 2.761963 3.826877 4.305871 3.979015 4.792613 33 H 4.117499 4.453790 3.623403 5.440114 5.704459 34 H 2.948088 4.201564 4.643206 4.234827 5.203656 35 H 4.563084 3.784568 4.041445 5.579346 4.944278 36 H 3.389070 2.933425 5.317400 4.164097 3.785492 37 H 4.564718 4.566465 4.301993 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348697 4.695157 7.058867 4.013367 5.210069 43 H 7.541532 8.249669 2.209993 8.886756 9.511148 44 H 5.392499 4.653840 8.080495 5.858781 5.166836 45 H 9.207573 9.450944 2.733345 10.575039 10.795987 46 H 7.326639 6.542187 2.658613 8.566858 7.892341 47 H 11.205720 11.074153 4.641507 12.567281 12.451740 48 H 9.739357 8.740276 4.614599 10.950927 10.054591 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761894 8.799298 0.000000 24 C 7.886245 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205134 8.112642 0.000000 26 C 8.909293 3.020020 11.032711 1.398886 9.209008 27 C 8.119568 3.764359 9.686108 1.398585 8.008249 28 C 9.988949 4.399601 12.127847 2.417355 10.085499 29 C 9.289041 4.943648 10.911615 2.417915 8.997865 30 C 10.165408 5.203435 12.077597 2.792526 9.993118 31 C 11.419075 6.606939 13.342014 4.219440 11.104157 32 H 4.767978 4.222393 4.826351 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650574 3.879577 34 H 2.642877 4.400801 5.188586 5.927304 4.126346 35 H 6.314426 4.843175 5.707572 4.821369 6.492532 36 H 5.973649 5.788562 4.300938 6.341787 6.424289 37 H 6.864329 4.693494 5.911400 5.330653 7.509963 38 H 3.744681 5.588628 5.044688 5.591310 3.222823 39 H 4.670518 7.182333 3.363508 7.316372 4.219324 40 H 4.586931 8.499819 2.156208 9.956151 5.816190 41 H 5.638005 9.353355 2.136689 9.739548 5.280780 42 H 1.077129 6.817862 4.894081 8.228457 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438342 44 H 3.127194 8.502547 5.730910 8.723072 1.077017 45 H 9.006375 2.722206 11.278184 2.156294 9.524933 46 H 7.535279 4.024985 8.783373 2.139035 7.321002 47 H 10.824890 5.058449 13.115067 3.397051 10.979410 48 H 9.656245 5.881783 11.060898 3.397835 9.150851 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699336 4.992688 6.805573 6.223932 7.036251 34 H 6.921579 6.437934 8.156830 7.749683 8.526877 35 H 6.170789 4.572769 7.095829 5.753441 6.921193 36 H 7.649781 6.266608 8.689793 7.495035 8.626095 37 H 6.513926 5.464377 7.587815 6.704150 7.674521 38 H 6.889920 5.285902 7.752680 6.363098 7.526817 39 H 8.694267 6.918758 9.574095 7.988485 9.264272 40 H 11.120959 10.205848 12.350383 11.529914 12.542389 41 H 11.113014 9.383742 12.036154 10.452870 11.739903 42 H 9.186274 8.616889 10.345240 9.841758 10.648053 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822303 8.478614 10.597164 9.359914 10.388425 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353757 3.321064 0.000000 34 H 9.896268 2.563570 1.772995 0.000000 35 H 8.156658 3.051466 4.239081 4.683858 0.000000 36 H 9.894957 2.504063 4.717407 4.515155 1.770931 37 H 8.972078 2.479232 4.892859 4.822441 1.768374 38 H 8.698468 4.021747 2.540862 3.480894 3.450641 39 H 10.410060 4.273444 4.487587 4.651954 3.447233 40 H 13.895253 4.515571 6.118432 4.701898 6.463248 41 H 12.877272 5.761164 6.552454 6.205406 5.490126 42 H 11.947956 4.685828 3.632257 2.541239 6.706207 43 H 6.616600 5.156178 4.594621 5.160997 5.901272 44 H 11.411762 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863952 6.895714 6.655756 46 H 4.585743 5.542425 4.546402 5.975020 3.686280 47 H 2.666960 8.938336 7.671298 8.973337 8.122368 48 H 2.667270 8.012599 6.738326 8.308533 5.951022 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987685 6.187953 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208426 6.989268 4.556682 5.338031 4.228553 43 H 6.830613 5.666807 6.563655 8.233916 9.337636 44 H 7.101287 8.264538 3.740181 4.576382 6.584161 45 H 7.984603 6.762861 7.384498 9.194506 11.159274 46 H 5.409921 4.812828 4.422483 5.913448 9.450799 47 H 9.684513 8.516942 8.763534 10.624107 13.250550 48 H 7.715705 7.083225 6.482905 7.969854 11.868045 41 42 43 44 45 41 H 0.000000 42 H 6.128284 0.000000 43 H 10.392204 7.464397 0.000000 44 H 5.476657 4.155445 9.289783 0.000000 45 H 11.552521 9.163663 2.249091 10.215583 0.000000 46 H 8.370962 8.092429 4.774349 7.763923 4.281442 47 H 13.082164 11.136250 4.693240 11.498783 2.449258 48 H 10.394257 10.294712 6.323540 9.403942 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260008839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861799959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2150 1054. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000734 -0.000003400 -0.000001966 2 9 0.000000380 -0.000003520 -0.000000930 3 9 0.000000236 -0.000000185 -0.000000665 4 8 -0.000000364 0.000001441 0.000000602 5 7 -0.000000835 -0.000001842 0.000003058 6 7 0.000000262 0.000000155 -0.000001499 7 7 -0.000000589 -0.000000178 0.000004039 8 7 -0.000001115 -0.000002461 0.000005516 9 7 -0.000000394 0.000005173 0.000000573 10 6 0.000000069 -0.000000258 0.000000032 11 6 0.000000469 -0.000000725 -0.000001893 12 6 -0.000000273 -0.000001911 0.000001315 13 6 0.000000094 -0.000000289 -0.000000110 14 6 0.000000724 0.000001054 -0.000003243 15 6 0.000000539 -0.000000970 -0.000001795 16 6 0.000000157 -0.000001887 -0.000000657 17 6 -0.000000070 0.000001360 0.000000072 18 6 0.000000256 -0.000000693 -0.000001353 19 6 0.000000418 -0.000001896 -0.000000777 20 6 -0.000000062 0.000001421 -0.000000104 21 6 -0.000000822 -0.000003014 0.000003641 22 6 0.000000440 -0.000002431 -0.000001528 23 6 0.000000042 -0.000000261 -0.000000505 24 6 0.000000263 0.000000628 -0.000000924 25 6 -0.000001307 -0.000000798 0.000005096 26 6 0.000000280 -0.000000028 -0.000000897 27 6 0.000000028 0.000002517 -0.000000623 28 6 0.000000098 0.000001141 -0.000000599 29 6 -0.000000099 0.000003682 -0.000000074 30 6 -0.000000104 0.000003018 -0.000000241 31 6 -0.000000428 0.000004220 0.000000359 32 1 0.000000729 -0.000001939 -0.000002491 33 1 -0.000000319 -0.000001666 0.000001691 34 1 -0.000000002 -0.000003272 0.000000714 35 1 0.000000506 0.000002235 -0.000002650 36 1 0.000000731 0.000001335 -0.000003301 37 1 0.000001039 0.000000741 -0.000004552 38 1 -0.000000518 0.000001449 0.000001916 39 1 -0.000000193 0.000002636 0.000000387 40 1 0.000000445 -0.000003181 -0.000001173 41 1 -0.000000169 0.000002703 0.000000100 42 1 -0.000000439 -0.000004354 0.000002959 43 1 0.000000558 -0.000003423 -0.000001669 44 1 -0.000001520 0.000000431 0.000006262 45 1 0.000000392 -0.000001480 -0.000001320 46 1 -0.000000046 0.000003009 -0.000000453 47 1 0.000000105 0.000000594 -0.000000596 48 1 -0.000000328 0.000005119 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000054 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= 3.18D-12 DEPred=-2.32D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.95218739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.451826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570490 2.601824 2 9 0 -3.556459 -0.945767 1.733654 3 9 0 -6.924670 -0.955661 -1.506399 4 8 0 -0.782368 0.315560 -1.214375 5 7 0 -2.183202 1.986168 0.810109 6 7 0 1.563180 -1.044153 0.236813 7 7 0 -1.974632 2.727576 -0.298770 8 7 0 -3.796997 3.457325 0.804349 9 7 0 8.658713 0.774842 -1.744839 10 6 0 -1.502787 -0.184656 -0.115624 11 6 0 -0.864153 -1.546695 0.272601 12 6 0 -1.375826 0.813213 1.055002 13 6 0 -2.968340 -0.395535 -0.486548 14 6 0 -0.773667 -2.474238 -0.935799 15 6 0 0.491476 -1.365336 0.888591 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407581 -0.220028 -1.795905 18 6 0 2.655859 -0.935366 1.065365 19 6 0 -5.260856 -0.963163 0.138684 20 6 0 -4.734907 -0.405253 -2.157415 21 6 0 -3.278584 2.424584 1.443636 22 6 0 2.396179 -1.184047 2.385800 23 6 0 -5.638400 -0.773937 -1.178613 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967426 3.596911 -0.254020 26 6 0 5.120587 -0.540743 1.252544 27 6 0 4.028797 -0.250305 -0.875043 28 6 0 6.331272 -0.193761 0.685549 29 6 0 5.234923 0.097354 -1.453369 30 6 0 6.394926 0.127948 -0.674335 31 6 0 7.643817 0.485019 -1.264975 32 1 0 -1.519380 -1.987155 1.024910 33 1 0 -0.332480 1.112534 1.137396 34 1 0 -1.699298 0.378647 1.995726 35 1 0 -0.097706 -2.051112 -1.674386 36 1 0 -1.754205 -2.608766 -1.389378 37 1 0 -0.395083 -3.448608 -0.632406 38 1 0 -1.020623 1.253176 -1.304458 39 1 0 -2.679140 0.062838 -2.540882 40 1 0 -5.972219 -1.247839 0.898214 41 1 0 -5.068738 -0.268229 -3.174907 42 1 0 -3.646998 1.972227 2.349092 43 1 0 3.070683 -1.162155 3.224198 44 1 0 -3.088528 4.355635 -1.008763 45 1 0 5.089016 -0.794044 2.302683 46 1 0 3.126121 -0.275712 -1.466816 47 1 0 7.228943 -0.172631 1.286113 48 1 0 5.285628 0.346043 -2.503505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522095 4.239977 6.279264 0.000000 5 N 4.942331 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075119 4.852514 7 N 5.854568 4.486242 6.287089 2.842120 1.350110 8 N 7.009101 4.506516 5.881865 4.799367 2.183729 9 N 9.329629 12.816819 15.680986 9.467119 11.204561 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362339 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953966 4.148028 6.361328 2.803685 4.993015 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248169 9.919724 4.310850 5.658359 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786237 3.394199 5.781238 4.212374 1.339189 22 C 1.710787 5.992994 10.103445 5.031227 5.788247 23 C 7.460362 3.584035 1.339761 4.976879 4.848875 24 C 3.972098 7.621303 11.064235 5.107908 6.655904 25 C 6.973529 4.993369 6.160694 4.057589 2.083716 26 C 4.694501 8.699807 12.364147 6.454751 7.741212 27 C 4.962213 8.051402 10.994298 4.856197 6.813991 28 C 6.065377 9.971522 13.457530 7.380582 8.789987 29 C 6.276755 9.409230 12.205218 6.025987 7.982451 30 C 6.749416 10.294724 13.389481 7.200027 8.901732 31 C 8.172471 11.682684 14.641539 8.428040 10.155280 32 H 2.789563 2.395098 6.057117 3.295464 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296041 6.430379 3.339085 2.055231 35 H 4.384618 4.979909 6.916334 2.506294 5.178962 36 H 4.821523 3.970770 5.429563 3.086548 5.112260 37 H 3.909517 4.675121 7.043732 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328354 3.895420 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749470 5.411930 42 H 5.647360 2.983563 5.846407 4.863019 2.123997 43 H 2.443170 6.796143 11.060212 6.060575 6.583546 44 H 7.927234 5.987042 6.570654 4.656486 3.121263 45 H 4.424295 8.665509 12.604122 6.933546 7.927327 46 H 4.889413 7.439682 10.073843 3.961012 6.203983 47 H 6.763422 10.822334 14.447699 8.406656 9.668271 48 H 7.096962 9.889630 12.319904 6.203495 8.333875 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022599 2.251759 0.000000 9 N 7.588299 10.907443 12.993798 0.000000 10 C 3.203607 2.955887 4.401565 10.335911 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571694 2.419927 3.593915 10.417896 1.543447 13 C 4.634504 3.282764 4.147001 11.753359 1.526402 14 C 2.980103 5.376521 6.881284 10.009039 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525775 16 C 5.503393 4.074000 4.243035 12.870099 2.558148 17 C 5.433193 3.603210 4.520607 12.107347 2.540244 18 C 1.375602 6.059657 7.810456 6.845168 4.387782 19 C 6.825222 4.961067 4.703903 14.153542 3.846275 20 C 6.768043 4.570372 4.956938 13.451836 3.829383 21 C 6.077107 2.197288 1.320604 12.465436 3.520352 22 C 2.309027 6.450713 7.899288 7.753629 4.738971 23 C 7.344331 5.143726 5.022597 14.391899 4.310510 24 C 2.447715 6.828995 8.740643 5.378871 5.501715 25 C 6.504366 1.320374 1.351967 12.056274 4.057656 26 C 3.733668 7.964333 9.783084 4.820105 6.772574 27 C 2.818810 6.726144 8.820994 4.821161 5.583856 28 C 4.864076 8.859522 10.766911 3.501709 7.874924 29 C 4.200173 7.760724 9.897589 3.502326 6.875014 30 C 5.054680 8.772036 10.823427 2.586345 7.923620 31 C 6.447316 9.923566 12.000372 1.159432 9.242826 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009298 2.714331 4.196647 9.447903 2.149972 34 H 3.970125 3.295145 3.911263 11.019854 2.194021 35 H 2.724920 5.315170 7.083203 9.201405 2.808496 36 H 4.012176 5.451106 6.766306 10.954635 2.749904 37 H 3.220518 6.383692 7.831296 10.052177 3.485320 38 H 3.785402 2.023709 4.124754 9.701149 1.926958 39 H 5.190211 3.553059 4.895173 11.388044 2.706831 40 H 7.567111 5.763453 5.184493 15.004704 4.704684 41 H 7.498281 5.178852 5.597460 13.841099 4.699171 42 H 6.380143 3.221573 2.148080 13.023999 3.914666 43 H 3.348277 7.279870 8.623242 7.724595 5.746873 44 H 7.235161 2.096529 2.143890 12.302909 4.891473 45 H 4.094130 8.310504 9.963954 5.620194 7.047796 46 H 2.436317 6.033386 8.186778 5.638309 4.822945 47 H 5.827646 9.779000 11.618091 3.482617 8.843535 48 H 4.826863 7.952605 10.154607 3.483841 7.215690 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394556 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535134 6.990658 5.288238 3.573483 25 C 5.581914 3.463481 3.999212 6.491244 6.155766 26 C 6.147304 6.638946 8.275039 6.577954 4.716045 27 C 5.190248 5.836617 7.009418 5.292753 4.106865 28 C 7.333151 7.781379 9.375356 7.636066 5.959617 29 C 6.548328 7.106784 8.274733 6.556227 5.488581 30 C 7.509684 7.990294 9.379768 7.630758 6.286761 31 C 8.881304 9.319011 10.677041 8.928583 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623098 34 H 2.715432 1.085561 2.893357 4.193994 3.011099 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431959 37 H 2.157855 4.687465 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718325 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756026 6.230376 5.513561 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777475 8.535784 6.905206 4.843904 46 H 4.534673 5.273790 6.173957 4.508198 3.698186 47 H 8.271243 8.664142 10.352613 8.618355 6.853760 48 H 7.007783 7.566782 8.529129 6.864892 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183926 6.830078 4.136319 4.805874 22 C 6.629362 7.218007 1.368512 7.983014 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140069 7.341910 5.119406 4.771187 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083616 7.493239 2.473753 9.371951 8.858385 28 C 10.279480 10.050053 3.768673 11.630498 11.427488 29 C 9.398933 8.655111 3.749947 10.668679 10.007287 30 C 10.423458 9.872597 4.258852 11.734939 11.240863 31 C 11.765867 11.086586 5.685746 13.061320 12.442742 32 H 2.761966 3.826884 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623431 5.440114 5.704456 34 H 2.948088 4.201560 4.643231 4.234827 5.203653 35 H 4.563075 3.784563 4.041440 5.579335 4.944269 36 H 3.389057 2.933426 5.317395 4.164082 3.785489 37 H 4.564711 4.566465 4.301982 5.517950 5.515590 38 H 3.951068 2.847704 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348681 4.695136 7.058899 4.013347 5.210045 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653824 8.080513 5.858776 5.166819 45 H 9.207567 9.450930 2.733346 10.575034 10.795976 46 H 7.326679 6.542222 2.658615 8.566891 7.892368 47 H 11.205722 11.074147 4.641507 12.567283 12.451734 48 H 9.739398 8.740310 4.614599 10.950959 10.054617 21 22 23 24 25 21 C 0.000000 22 C 6.790643 0.000000 23 C 4.761876 8.799300 0.000000 24 C 7.886294 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205121 8.112686 0.000000 26 C 8.909307 3.020018 11.032710 1.398887 9.209010 27 C 8.119675 3.764361 9.686126 1.398585 8.008363 28 C 9.988982 4.399600 12.127850 2.417356 10.085523 29 C 9.289157 4.943650 10.911635 2.417915 8.997992 30 C 10.165488 5.203435 12.077609 2.792527 9.993199 31 C 11.419165 6.606939 13.342028 4.219440 11.104251 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650620 3.879576 34 H 2.642878 4.400807 5.188584 5.927342 4.126345 35 H 6.314420 4.843178 5.707561 4.821358 6.492527 36 H 5.973634 5.788565 4.300928 6.341778 6.424280 37 H 6.864322 4.693500 5.911394 5.330632 7.509958 38 H 3.744677 5.588613 5.044689 5.591328 3.222819 39 H 4.670499 7.182324 3.363508 7.316374 4.219304 40 H 4.586921 8.499827 2.156208 9.956164 5.816187 41 H 5.637981 9.353351 2.136689 9.739548 5.280758 42 H 1.077129 6.817874 4.894058 8.228508 3.142866 43 H 7.506550 1.076265 9.766452 2.938547 8.438334 44 H 3.127194 8.502538 5.730899 8.723113 1.077017 45 H 9.006345 2.722202 11.278177 2.156295 9.524887 46 H 7.535422 4.024990 8.783400 2.139035 7.321162 47 H 10.824900 5.058446 13.115065 3.397051 10.979408 48 H 9.656396 5.881785 11.060925 3.397835 9.151023 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447051 2.447151 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699344 4.992792 6.805598 6.224036 7.036318 34 H 6.921591 6.438009 8.156854 7.749761 8.526930 35 H 6.170795 4.572733 7.095830 5.753406 6.921176 36 H 7.649787 6.266578 8.689794 7.495004 8.626079 37 H 6.513933 5.464314 7.587811 6.704087 7.674485 38 H 6.889910 5.285971 7.752684 6.363171 7.526856 39 H 8.694258 6.918778 9.574091 7.988508 9.264282 40 H 11.120965 10.205872 12.350392 11.529940 12.542407 41 H 11.113007 9.383754 12.036150 10.452883 11.739907 42 H 9.186293 8.616990 10.345277 9.841869 10.648132 43 H 2.911301 4.307346 4.244286 5.305651 5.283324 44 H 9.822301 8.478731 10.597185 9.360046 10.388508 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141589 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353830 3.321062 0.000000 34 H 9.896327 2.563567 1.772995 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972038 2.479231 4.892865 4.822441 1.768374 38 H 8.698514 4.021748 2.540861 3.480893 3.450644 39 H 10.410073 4.273451 4.487583 4.651950 3.447231 40 H 13.895273 4.515574 6.118433 4.701898 6.463236 41 H 12.877278 5.761172 6.552450 6.205402 5.490118 42 H 11.948045 4.685821 3.632260 2.541240 6.706199 43 H 6.616601 5.156179 4.594613 5.161001 5.901276 44 H 11.411860 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863919 6.895697 6.655778 46 H 4.585742 5.542420 4.546545 5.975120 3.686217 47 H 2.666959 8.938338 7.671302 8.973346 8.122378 48 H 2.667270 8.012594 6.738457 8.308630 5.950972 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052693 4.603200 2.386698 0.000000 40 H 4.987668 6.187942 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208407 6.989259 4.556678 5.338011 4.228537 43 H 6.830616 5.666815 6.563637 8.233907 9.337645 44 H 7.101279 8.264533 3.740177 4.576363 6.584160 45 H 7.984623 6.762899 7.384461 9.194488 11.159273 46 H 5.409873 4.812731 4.422595 5.913484 9.450830 47 H 9.684521 8.516954 8.763522 10.624097 13.250555 48 H 7.715661 7.083139 6.483008 7.969889 11.868077 41 42 43 44 45 41 H 0.000000 42 H 6.128259 0.000000 43 H 10.392200 7.464409 0.000000 44 H 5.476635 4.155445 9.289771 0.000000 45 H 11.552508 9.163643 2.249080 10.215532 0.000000 46 H 8.370983 8.092560 4.774355 7.764088 4.281443 47 H 13.082156 11.136266 4.693235 11.498776 2.449256 48 H 10.394277 10.294852 6.323545 9.404125 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250542344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852333347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3285 2937. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000588 -0.000003249 -0.000002171 2 9 0.000000415 -0.000003555 -0.000000886 3 9 0.000000108 -0.000000206 -0.000000705 4 8 -0.000000074 0.000001369 0.000000648 5 7 -0.000000401 -0.000001805 0.000002962 6 7 0.000000388 0.000000208 -0.000001306 7 7 -0.000001308 -0.000000302 0.000003983 8 7 -0.000001091 -0.000002222 0.000004753 9 7 -0.000000418 0.000005241 0.000000605 10 6 -0.000000031 -0.000000414 -0.000000054 11 6 0.000000513 -0.000000590 -0.000001949 12 6 -0.000000172 -0.000001883 0.000001382 13 6 0.000000029 -0.000000319 -0.000000285 14 6 0.000000690 0.000000997 -0.000003153 15 6 0.000000408 -0.000001158 -0.000001739 16 6 0.000000344 -0.000001902 -0.000000620 17 6 -0.000000105 0.000001333 0.000000078 18 6 0.000000442 -0.000000501 -0.000001307 19 6 0.000000160 -0.000001919 -0.000000848 20 6 -0.000000042 0.000001399 -0.000000065 21 6 -0.000000617 -0.000003085 0.000003743 22 6 0.000000605 -0.000002556 -0.000001784 23 6 0.000000234 -0.000000188 -0.000000550 24 6 0.000000110 0.000000613 -0.000000927 25 6 -0.000001128 -0.000000440 0.000005462 26 6 0.000000183 -0.000000078 -0.000001032 27 6 -0.000000053 0.000002497 -0.000000353 28 6 0.000000060 0.000001096 -0.000000551 29 6 -0.000000232 0.000003703 -0.000000120 30 6 -0.000000136 0.000002987 -0.000000033 31 6 -0.000000137 0.000004214 0.000000171 32 1 0.000000644 -0.000001865 -0.000002466 33 1 -0.000000311 -0.000001674 0.000001678 34 1 -0.000000029 -0.000003312 0.000000839 35 1 0.000000530 0.000002282 -0.000002683 36 1 0.000000707 0.000001322 -0.000003327 37 1 0.000001054 0.000000726 -0.000004568 38 1 -0.000000546 0.000001453 0.000001936 39 1 -0.000000271 0.000002572 0.000000437 40 1 0.000000429 -0.000003178 -0.000001131 41 1 -0.000000168 0.000002688 0.000000154 42 1 -0.000000582 -0.000004468 0.000003238 43 1 0.000000588 -0.000003419 -0.000001674 44 1 -0.000001523 0.000000312 0.000006384 45 1 0.000000384 -0.000001524 -0.000001298 46 1 -0.000000046 0.000003039 -0.000000468 47 1 0.000000123 0.000000582 -0.000000621 48 1 -0.000000315 0.000005177 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001892 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 0.000000056 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= -3.18D-12 DEPred=-2.45D-11 R= 1.30D-01 Trust test= 1.30D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.29031195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 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2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00001 -0.00001 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00001 0.00001 -1.01275 D11 1.06231 0.00000 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-0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.617255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570533 2.601825 2 9 0 -3.556452 -0.945733 1.733667 3 9 0 -6.924682 -0.955648 -1.506367 4 8 0 -0.782365 0.315519 -1.214397 5 7 0 -2.183167 1.986171 0.810074 6 7 0 1.563170 -1.044163 0.236820 7 7 0 -1.974601 2.727558 -0.298818 8 7 0 -3.796938 3.457354 0.804315 9 7 0 8.658680 0.774933 -1.744818 10 6 0 -1.502783 -0.184674 -0.115636 11 6 0 -0.864161 -1.546714 0.272605 12 6 0 -1.375804 0.813209 1.054977 13 6 0 -2.968340 -0.395545 -0.486549 14 6 0 -0.773681 -2.474272 -0.935783 15 6 0 0.491469 -1.365358 0.888596 16 6 0 -3.929329 -0.768445 0.445795 17 6 0 -3.407587 -0.220057 -1.795906 18 6 0 2.655850 -0.935384 1.065371 19 6 0 -5.260859 -0.963138 0.138707 20 6 0 -4.734916 -0.405275 -2.157406 21 6 0 -3.278533 2.424614 1.443610 22 6 0 2.396175 -1.184085 2.385803 23 6 0 -5.638408 -0.773932 -1.178592 24 6 0 3.952377 -0.572936 0.483682 25 6 0 -2.967379 3.596913 -0.254066 26 6 0 5.120588 -0.540814 1.252535 27 6 0 4.028765 -0.250213 -0.875014 28 6 0 6.331268 -0.193810 0.685543 29 6 0 5.234886 0.097468 -1.453337 30 6 0 6.394903 0.127993 -0.674320 31 6 0 7.643789 0.485089 -1.264956 32 1 0 -1.519393 -1.987159 1.024920 33 1 0 -0.332453 1.112518 1.137359 34 1 0 -1.699274 0.378660 1.995709 35 1 0 -0.097716 -2.051160 -1.674374 36 1 0 -1.754220 -2.608798 -1.389362 37 1 0 -0.395105 -3.448642 -0.632379 38 1 0 -1.020613 1.253135 -1.304493 39 1 0 -2.679147 0.062787 -2.540892 40 1 0 -5.972220 -1.247793 0.898246 41 1 0 -5.068752 -0.268267 -3.174897 42 1 0 -3.646943 1.972275 2.349078 43 1 0 3.070680 -1.162196 3.224200 44 1 0 -3.088479 4.355628 -1.008819 45 1 0 5.089031 -0.794192 2.302656 46 1 0 3.126078 -0.275568 -1.466773 47 1 0 7.228950 -0.172735 1.286092 48 1 0 5.285576 0.346230 -2.503456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522113 4.239976 6.279266 0.000000 5 N 4.942354 3.366748 6.041702 2.975199 0.000000 6 N 2.557714 5.334863 8.665459 3.075109 4.852483 7 N 5.854596 4.486236 6.287089 2.842120 1.350110 8 N 7.009121 4.506518 5.881889 4.799373 2.183729 9 N 9.329629 12.816786 15.680974 9.467087 11.204474 10 C 3.788367 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545013 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823172 14 C 3.953954 4.148036 6.361336 2.803682 4.993017 15 C 1.743804 4.156428 7.804038 2.978352 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196509 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248154 9.919720 4.310850 5.658335 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786254 3.394202 5.781258 4.212380 1.339189 22 C 1.710787 5.992984 10.103442 5.031239 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848881 24 C 3.972098 7.621283 11.064230 5.107896 6.655860 25 C 6.973554 4.993367 6.160707 4.057594 2.083716 26 C 4.694502 8.699796 12.364148 6.454758 7.741205 27 C 4.962210 8.051365 10.994283 4.856151 6.813886 28 C 6.065377 9.971507 13.457529 7.380579 8.789962 29 C 6.276752 9.409191 12.205202 6.025939 7.982339 30 C 6.749415 10.294695 13.389471 7.200001 8.901660 31 C 8.172471 11.682653 14.641528 8.428011 10.155199 32 H 2.789559 2.395099 6.057110 3.295463 4.034118 33 H 3.240595 3.871194 7.397573 2.523566 2.072566 34 H 3.183502 2.296038 6.430381 3.339085 2.055231 35 H 4.384609 4.979916 6.916346 2.506291 5.178961 36 H 4.821514 3.970785 5.429574 3.086542 5.112265 37 H 3.909496 4.675129 7.043738 3.828527 5.900426 38 H 5.132748 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895430 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411939 42 H 5.647372 2.983571 5.846432 4.863024 2.123997 43 H 2.443171 6.796133 11.060208 6.060589 6.583550 44 H 7.927261 5.987040 6.570666 4.656491 3.121264 45 H 4.424298 8.665511 12.604127 6.933571 7.927363 46 H 4.889408 7.439633 10.073821 3.960935 6.203836 47 H 6.763424 10.822326 14.447701 8.406664 9.668269 48 H 7.096959 9.889582 12.319881 6.203428 8.333728 6 7 8 9 10 6 N 0.000000 7 N 5.198905 0.000000 8 N 7.022569 2.251759 0.000000 9 N 7.588298 10.907352 12.993687 0.000000 10 C 3.203594 2.955887 4.401571 10.335880 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571663 2.419928 3.593915 10.417830 1.543447 13 C 4.634496 3.282763 4.147015 11.753334 1.526402 14 C 2.980115 5.376520 6.881294 10.009062 2.538993 15 C 1.294806 4.923761 6.454153 8.844154 2.525774 16 C 5.503384 4.073997 4.243046 12.870073 2.558148 17 C 5.433190 3.603215 4.520630 12.107330 2.540244 18 C 1.375602 6.059641 7.810428 6.845167 4.387775 19 C 6.825215 4.961064 4.703919 14.153520 3.846275 20 C 6.768041 4.570375 4.956965 13.451823 3.829383 21 C 6.077075 2.197288 1.320604 12.465335 3.520358 22 C 2.309027 6.450723 7.899286 7.753629 4.738975 23 C 7.344327 5.143725 5.022620 14.391884 4.310510 24 C 2.447714 6.828956 8.740591 5.378871 5.501699 25 C 6.504339 1.320374 1.351967 12.056167 4.057660 26 C 3.733665 7.964337 9.783073 4.820105 6.772574 27 C 2.818810 6.726034 8.820875 4.821162 5.583813 28 C 4.864073 8.859505 10.766878 3.501709 7.874917 29 C 4.200172 7.760605 9.897458 3.502326 6.874971 30 C 5.054678 8.771964 10.823338 2.586346 7.923593 31 C 6.447315 9.923483 12.000270 1.159432 9.242797 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009257 2.714335 4.196646 9.447824 2.149971 34 H 3.970095 3.295146 3.911263 11.019791 2.194021 35 H 2.724930 5.315167 7.083211 9.201426 2.808496 36 H 4.012185 5.451105 6.766322 10.954655 2.749904 37 H 3.220538 6.383691 7.831305 10.052220 3.485320 38 H 3.785388 2.023709 4.124759 9.701097 1.926957 39 H 5.190209 3.553067 4.895197 11.388029 2.706832 40 H 7.567104 5.763449 5.184504 15.004681 4.704684 41 H 7.498281 5.178858 5.597490 13.841091 4.699171 42 H 6.380111 3.221573 2.148081 13.023900 3.914674 43 H 3.348277 7.279884 8.623241 7.724594 5.746879 44 H 7.235136 2.096529 2.143890 12.302797 4.891477 45 H 4.094125 8.310553 9.963991 5.620195 7.047812 46 H 2.436319 6.033226 8.186618 5.638310 4.822882 47 H 5.827643 9.779008 11.618084 3.482617 8.843536 48 H 4.826864 7.952442 10.154433 3.483841 7.215633 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844049 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394533 5.859301 4.258460 2.213747 19 C 4.437279 4.369052 2.443102 4.855185 5.814928 20 C 4.710688 4.804970 2.431594 4.632979 6.124948 21 C 4.792900 2.523497 3.431476 5.994570 5.374462 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535096 6.990647 5.288250 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155765 26 C 6.147301 6.638939 8.275039 6.577948 4.716044 27 C 5.190248 5.836531 7.009387 5.292789 4.106864 28 C 7.333148 7.781357 9.375351 7.636066 5.959615 29 C 6.548327 7.106696 8.274700 6.556263 5.488580 30 C 7.509682 7.990236 9.379748 7.630776 6.286759 31 C 8.881302 9.318949 10.677018 8.928604 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166252 2.623090 34 H 2.715430 1.085561 2.893359 4.193994 3.011088 35 H 2.152355 4.157821 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680979 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753729 3.735310 39 H 3.714893 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647364 6.464765 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943571 2.859407 3.756042 6.230387 5.513552 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211876 7.010413 45 H 6.334658 6.777502 8.535796 6.905183 4.843901 46 H 4.534673 5.273670 6.173911 4.508256 3.698185 47 H 8.271240 8.664138 10.352614 8.618347 6.853758 48 H 7.007783 7.566670 8.529085 6.864942 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742690 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408048 4.183946 6.830048 4.136333 4.805896 22 C 6.629357 7.218012 1.368512 7.983008 8.491157 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884221 7.712984 1.466531 9.227946 9.081438 25 C 4.524544 4.140086 7.341889 5.119413 4.771205 26 C 9.088654 9.062320 2.503127 10.449565 10.429622 27 C 8.083586 7.493216 2.473751 9.371927 8.858368 28 C 10.279471 10.050053 3.768673 11.630490 11.427489 29 C 9.398901 8.655086 3.749946 10.668653 10.007268 30 C 10.423436 9.872584 4.258851 11.734921 11.240854 31 C 11.765843 11.086571 5.685745 13.061300 12.442731 32 H 2.761963 3.826876 4.305871 3.979015 4.792613 33 H 4.117499 4.453790 3.623402 5.440114 5.704459 34 H 2.948088 4.201564 4.643205 4.234828 5.203656 35 H 4.563084 3.784568 4.041446 5.579346 4.944278 36 H 3.389070 2.933425 5.317400 4.164098 3.785492 37 H 4.564718 4.566465 4.301993 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635342 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348698 4.695158 7.058866 4.013367 5.210070 43 H 7.541532 8.249669 2.209993 8.886756 9.511148 44 H 5.392499 4.653840 8.080495 5.858781 5.166837 45 H 9.207573 9.450945 2.733345 10.575039 10.795987 46 H 7.326637 6.542186 2.658613 8.566857 7.892340 47 H 11.205719 11.074153 4.641507 12.567281 12.451740 48 H 9.739356 8.740275 4.614599 10.950926 10.054590 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761895 8.799298 0.000000 24 C 7.886243 2.532456 9.735846 0.000000 25 C 2.086434 7.654708 5.205134 8.112641 0.000000 26 C 8.909293 3.020020 11.032711 1.398886 9.209008 27 C 8.119564 3.764359 9.686107 1.398585 8.008245 28 C 9.988948 4.399601 12.127847 2.417355 10.085498 29 C 9.289037 4.943648 10.911614 2.417915 8.997861 30 C 10.165405 5.203435 12.077596 2.792526 9.993115 31 C 11.419072 6.606939 13.342014 4.219440 11.104154 32 H 4.767978 4.222393 4.826351 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650572 3.879577 34 H 2.642877 4.400801 5.188586 5.927303 4.126346 35 H 6.314426 4.843175 5.707572 4.821369 6.492532 36 H 5.973650 5.788562 4.300939 6.341788 6.424289 37 H 6.864329 4.693493 5.911400 5.330654 7.509963 38 H 3.744681 5.588629 5.044688 5.591309 3.222823 39 H 4.670519 7.182333 3.363508 7.316372 4.219324 40 H 4.586932 8.499819 2.156208 9.956150 5.816190 41 H 5.638005 9.353355 2.136689 9.739548 5.280780 42 H 1.077129 6.817861 4.894082 8.228455 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438342 44 H 3.127194 8.502547 5.730911 8.723070 1.077017 45 H 9.006375 2.722206 11.278184 2.156294 9.524934 46 H 7.535274 4.024985 8.783373 2.139035 7.320996 47 H 10.824889 5.058449 13.115067 3.397051 10.979410 48 H 9.656241 5.881782 11.060897 3.397835 9.150845 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490508 8.366443 33 H 5.699335 4.992685 6.805572 6.223929 7.036248 34 H 6.921579 6.437931 8.156829 7.749681 8.526875 35 H 6.170788 4.572770 7.095829 5.753442 6.921193 36 H 7.649781 6.266609 8.689793 7.495036 8.626095 37 H 6.513925 5.464379 7.587815 6.704152 7.674522 38 H 6.889920 5.285899 7.752680 6.363096 7.526815 39 H 8.694267 6.918757 9.574095 7.988485 9.264272 40 H 11.120959 10.205848 12.350382 11.529913 12.542388 41 H 11.113014 9.383742 12.036154 10.452870 11.739902 42 H 9.186273 8.616885 10.345239 9.841755 10.648051 43 H 2.911306 4.307342 4.244289 5.305647 5.283323 44 H 9.822303 8.478611 10.597164 9.359910 10.388423 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353755 3.321064 0.000000 34 H 9.896266 2.563570 1.772995 0.000000 35 H 8.156658 3.051466 4.239080 4.683858 0.000000 36 H 9.894957 2.504063 4.717407 4.515155 1.770931 37 H 8.972079 2.479232 4.892859 4.822441 1.768374 38 H 8.698467 4.021747 2.540862 3.480894 3.450640 39 H 10.410060 4.273444 4.487587 4.651954 3.447233 40 H 13.895252 4.515571 6.118432 4.701898 6.463248 41 H 12.877271 5.761163 6.552454 6.205406 5.490126 42 H 11.947953 4.685829 3.632257 2.541239 6.706207 43 H 6.616600 5.156178 4.594622 5.160997 5.901272 44 H 11.411759 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863953 6.895715 6.655755 46 H 4.585743 5.542425 4.546397 5.975016 3.686282 47 H 2.666960 8.938336 7.671298 8.973337 8.122368 48 H 2.667270 8.012599 6.738322 8.308530 5.951024 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052683 4.603195 2.386701 0.000000 40 H 4.987686 6.187953 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208427 6.989269 4.556682 5.338032 4.228554 43 H 6.830613 5.666807 6.563655 8.233917 9.337635 44 H 7.101287 8.264538 3.740181 4.576383 6.584161 45 H 7.984602 6.762860 7.384499 9.194507 11.159274 46 H 5.409923 4.812831 4.422479 5.913447 9.450798 47 H 9.684513 8.516942 8.763534 10.624107 13.250550 48 H 7.715706 7.083228 6.482902 7.969853 11.868044 41 42 43 44 45 41 H 0.000000 42 H 6.128285 0.000000 43 H 10.392205 7.464396 0.000000 44 H 5.476658 4.155445 9.289783 0.000000 45 H 11.552521 9.163664 2.249091 10.215585 0.000000 46 H 8.370961 8.092425 4.774349 7.763918 4.281442 47 H 13.082165 11.136249 4.693240 11.498784 2.449258 48 H 10.394256 10.294708 6.323540 9.403936 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260355850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862146974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000740 -0.000003408 -0.000001960 2 9 0.000000380 -0.000003519 -0.000000931 3 9 0.000000240 -0.000000184 -0.000000664 4 8 -0.000000372 0.000001441 0.000000601 5 7 -0.000000848 -0.000001848 0.000003062 6 7 0.000000257 0.000000152 -0.000001505 7 7 -0.000000564 -0.000000168 0.000004048 8 7 -0.000001110 -0.000002462 0.000005542 9 7 -0.000000394 0.000005171 0.000000572 10 6 0.000000072 -0.000000252 0.000000035 11 6 0.000000468 -0.000000730 -0.000001892 12 6 -0.000000276 -0.000001912 0.000001312 13 6 0.000000096 -0.000000288 -0.000000104 14 6 0.000000725 0.000001056 -0.000003245 15 6 0.000000542 -0.000000960 -0.000001797 16 6 0.000000151 -0.000001887 -0.000000659 17 6 -0.000000069 0.000001361 0.000000073 18 6 0.000000250 -0.000000700 -0.000001355 19 6 0.000000426 -0.000001895 -0.000000776 20 6 -0.000000062 0.000001421 -0.000000105 21 6 -0.000000828 -0.000003013 0.000003634 22 6 0.000000434 -0.000002425 -0.000001519 23 6 0.000000036 -0.000000264 -0.000000503 24 6 0.000000268 0.000000628 -0.000000925 25 6 -0.000001321 -0.000000813 0.000005078 26 6 0.000000284 -0.000000026 -0.000000893 27 6 0.000000030 0.000002517 -0.000000631 28 6 0.000000099 0.000001143 -0.000000601 29 6 -0.000000096 0.000003682 -0.000000072 30 6 -0.000000103 0.000003019 -0.000000247 31 6 -0.000000436 0.000004220 0.000000364 32 1 0.000000731 -0.000001942 -0.000002491 33 1 -0.000000319 -0.000001667 0.000001692 34 1 -0.000000001 -0.000003270 0.000000710 35 1 0.000000505 0.000002233 -0.000002649 36 1 0.000000732 0.000001335 -0.000003300 37 1 0.000001038 0.000000741 -0.000004552 38 1 -0.000000518 0.000001448 0.000001915 39 1 -0.000000191 0.000002638 0.000000386 40 1 0.000000446 -0.000003181 -0.000001175 41 1 -0.000000169 0.000002703 0.000000098 42 1 -0.000000434 -0.000004351 0.000002950 43 1 0.000000557 -0.000003424 -0.000001668 44 1 -0.000001520 0.000000435 0.000006259 45 1 0.000000393 -0.000001478 -0.000001320 46 1 -0.000000046 0.000003008 -0.000000453 47 1 0.000000105 0.000000594 -0.000000595 48 1 -0.000000328 0.000005117 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001891 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 0.000000057 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 2.73D-12 DEPred=-2.62D-11 R=-1.04D-01 Trust test=-1.04D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.63729130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Quartic linear search produced a step of -0.53483. Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 -0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 -0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 R43 2.61004 -0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 0.00000 -0.00000 1.55986 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.130449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570511 2.601824 2 9 0 -3.556455 -0.945751 1.733660 3 9 0 -6.924676 -0.955655 -1.506384 4 8 0 -0.782366 0.315541 -1.214385 5 7 0 -2.183185 1.986170 0.810093 6 7 0 1.563175 -1.044158 0.236816 7 7 0 -1.974617 2.727567 -0.298793 8 7 0 -3.796969 3.457339 0.804333 9 7 0 8.658698 0.774886 -1.744829 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546704 0.272602 12 6 0 -1.375816 0.813211 1.054990 13 6 0 -2.968340 -0.395540 -0.486548 14 6 0 -0.773674 -2.474254 -0.935792 15 6 0 0.491472 -1.365347 0.888593 16 6 0 -3.929329 -0.768453 0.445789 17 6 0 -3.407585 -0.220042 -1.795905 18 6 0 2.655855 -0.935375 1.065368 19 6 0 -5.260858 -0.963151 0.138696 20 6 0 -4.734911 -0.405263 -2.157410 21 6 0 -3.278559 2.424598 1.443624 22 6 0 2.396177 -1.184066 2.385801 23 6 0 -5.638404 -0.773934 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967404 3.596912 -0.254041 26 6 0 5.120587 -0.540775 1.252540 27 6 0 4.028782 -0.250263 -0.875029 28 6 0 6.331270 -0.193783 0.685547 29 6 0 5.234905 0.097407 -1.453354 30 6 0 6.394916 0.127969 -0.674327 31 6 0 7.643804 0.485053 -1.264966 32 1 0 -1.519386 -1.987157 1.024914 33 1 0 -0.332467 1.112526 1.137378 34 1 0 -1.699286 0.378653 1.995718 35 1 0 -0.097711 -2.051135 -1.674380 36 1 0 -1.754212 -2.608781 -1.389371 37 1 0 -0.395093 -3.448624 -0.632394 38 1 0 -1.020618 1.253156 -1.304475 39 1 0 -2.679144 0.062814 -2.540887 40 1 0 -5.972219 -1.247817 0.898230 41 1 0 -5.068745 -0.268247 -3.174902 42 1 0 -3.646971 1.972250 2.349086 43 1 0 3.070682 -1.162176 3.224199 44 1 0 -3.088505 4.355632 -1.008789 45 1 0 5.089022 -0.794111 2.302671 46 1 0 3.126102 -0.275646 -1.466796 47 1 0 7.228945 -0.172678 1.286104 48 1 0 5.285604 0.346129 -2.503482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522104 4.239976 6.279265 0.000000 5 N 4.942342 3.366750 6.041699 2.975198 0.000000 6 N 2.557715 5.334870 8.665460 3.075115 4.852499 7 N 5.854582 4.486239 6.287089 2.842120 1.350110 8 N 7.009110 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816803 15.680981 9.467104 11.204520 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545002 2.882660 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823170 14 C 3.953960 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978350 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196506 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248161 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786245 3.394201 5.781248 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031233 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621293 11.064233 5.107902 6.655883 25 C 6.973541 4.993368 6.160701 4.057591 2.083716 26 C 4.694502 8.699801 12.364148 6.454754 7.741208 27 C 4.962212 8.051385 10.994291 4.856176 6.813942 28 C 6.065377 9.971515 13.457530 7.380581 8.789974 29 C 6.276754 9.409212 12.205211 6.025965 7.982399 30 C 6.749415 10.294710 13.389476 7.200015 8.901698 31 C 8.172471 11.682669 14.641534 8.428027 10.155242 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240579 3.871196 7.397572 2.523566 2.072565 34 H 3.183493 2.296039 6.430380 3.339085 2.055231 35 H 4.384614 4.979913 6.916340 2.506292 5.178961 36 H 4.821519 3.970777 5.429568 3.086545 5.112262 37 H 3.909507 4.675125 7.043735 3.828528 5.900425 38 H 5.132736 4.527243 6.306941 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647366 2.983567 5.846419 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060582 6.583548 44 H 7.927247 5.987041 6.570660 4.656488 3.121263 45 H 4.424296 8.665509 12.604124 6.933558 7.927342 46 H 4.889411 7.439659 10.073833 3.960977 6.203915 47 H 6.763423 10.822330 14.447700 8.406659 9.668268 48 H 7.096961 9.889608 12.319894 6.203464 8.333806 6 7 8 9 10 6 N 0.000000 7 N 5.198919 0.000000 8 N 7.022584 2.251759 0.000000 9 N 7.588299 10.907400 12.993745 0.000000 10 C 3.203601 2.955887 4.401568 10.335896 0.000000 11 C 2.479067 4.452977 5.824480 10.007226 1.553615 12 C 3.571679 2.419928 3.593915 10.417865 1.543447 13 C 4.634500 3.282764 4.147008 11.753348 1.526402 14 C 2.980109 5.376521 6.881289 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870087 2.558148 17 C 5.433192 3.603213 4.520618 12.107339 2.540244 18 C 1.375602 6.059649 7.810442 6.845167 4.387779 19 C 6.825219 4.961066 4.703911 14.153532 3.846275 20 C 6.768043 4.570374 4.956951 13.451831 3.829383 21 C 6.077092 2.197288 1.320604 12.465388 3.520355 22 C 2.309027 6.450718 7.899287 7.753629 4.738973 23 C 7.344329 5.143726 5.022608 14.391892 4.310510 24 C 2.447715 6.828977 8.740618 5.378871 5.501708 25 C 6.504353 1.320374 1.351967 12.056223 4.057658 26 C 3.733667 7.964334 9.783078 4.820105 6.772574 27 C 2.818810 6.726093 8.820938 4.821161 5.583836 28 C 4.864075 8.859513 10.766895 3.501709 7.874921 29 C 4.200172 7.760668 9.897528 3.502326 6.874994 30 C 5.054679 8.772002 10.823384 2.586346 7.923607 31 C 6.447315 9.923527 12.000324 1.159432 9.242812 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009278 2.714333 4.196646 9.447866 2.149971 34 H 3.970111 3.295145 3.911263 11.019824 2.194021 35 H 2.724925 5.315168 7.083207 9.201415 2.808496 36 H 4.012180 5.451105 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831300 10.052197 3.485320 38 H 3.785395 2.023709 4.124756 9.701125 1.926958 39 H 5.190210 3.553063 4.895184 11.388038 2.706831 40 H 7.567108 5.763451 5.184499 15.004693 4.704684 41 H 7.498281 5.178855 5.597474 13.841096 4.699171 42 H 6.380127 3.221573 2.148081 13.023952 3.914670 43 H 3.348277 7.279877 8.623241 7.724595 5.746876 44 H 7.235149 2.096529 2.143890 12.302856 4.891475 45 H 4.094128 8.310526 9.963969 5.620195 7.047803 46 H 2.436318 6.033312 8.186704 5.638310 4.822916 47 H 5.827644 9.779002 11.618086 3.482617 8.843535 48 H 4.826863 7.952529 10.154526 3.483841 7.215664 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650110 1.392175 3.571939 4.870411 18 C 3.659602 4.394545 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855180 5.814930 20 C 4.710689 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470806 6.135977 4.769226 2.429484 23 C 5.049416 5.067310 2.784127 5.159035 6.496033 24 C 4.918520 5.535116 6.990653 5.288244 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638942 8.275039 6.577952 4.716044 27 C 5.190248 5.836577 7.009404 5.292770 4.106865 28 C 7.333150 7.781368 9.375354 7.636066 5.959616 29 C 6.548327 7.106743 8.274718 6.556244 5.488581 30 C 7.509683 7.990266 9.379759 7.630767 6.286760 31 C 8.881303 9.318981 10.677030 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230382 5.513557 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211872 7.010413 45 H 6.334660 6.777486 8.535789 6.905196 4.843903 46 H 4.534673 5.273735 6.173936 4.508225 3.698186 47 H 8.271242 8.664139 10.352613 8.618352 6.853759 48 H 7.007783 7.566730 8.529108 6.864915 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183936 6.830064 4.136326 4.805885 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524542 4.140077 7.341900 5.119409 4.771196 26 C 9.088656 9.062317 2.503127 10.449567 10.429620 27 C 8.083602 7.493229 2.473752 9.371940 8.858378 28 C 10.279476 10.050053 3.768673 11.630494 11.427489 29 C 9.398918 8.655100 3.749947 10.668667 10.007278 30 C 10.423448 9.872591 4.258851 11.734931 11.240859 31 C 11.765856 11.086579 5.685745 13.061311 12.442737 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623417 5.440114 5.704457 34 H 2.948088 4.201562 4.643218 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579341 4.944274 36 H 3.389063 2.933425 5.317398 4.164090 3.785491 37 H 4.564714 4.566465 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695147 7.058883 4.013357 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653832 8.080504 5.858779 5.166828 45 H 9.207570 9.450937 2.733346 10.575036 10.795981 46 H 7.326660 6.542206 2.658614 8.566875 7.892356 47 H 11.205721 11.074150 4.641507 12.567282 12.451737 48 H 9.739379 8.740294 4.614599 10.950944 10.054605 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886270 2.532456 9.735850 0.000000 25 C 2.086434 7.654706 5.205128 8.112664 0.000000 26 C 8.909299 3.020019 11.032710 1.398887 9.209008 27 C 8.119623 3.764360 9.686118 1.398585 8.008308 28 C 9.988965 4.399600 12.127849 2.417355 10.085510 29 C 9.289101 4.943649 10.911626 2.417915 8.997931 30 C 10.165448 5.203435 12.077603 2.792527 9.993159 31 C 11.419121 6.606939 13.342022 4.219440 11.104205 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088963 4.650597 3.879577 34 H 2.642878 4.400804 5.188585 5.927323 4.126346 35 H 6.314423 4.843177 5.707567 4.821364 6.492529 36 H 5.973642 5.788564 4.300933 6.341783 6.424284 37 H 6.864325 4.693497 5.911397 5.330642 7.509961 38 H 3.744679 5.588621 5.044689 5.591319 3.222821 39 H 4.670509 7.182329 3.363508 7.316373 4.219314 40 H 4.586926 8.499823 2.156208 9.956157 5.816188 41 H 5.637993 9.353353 2.136689 9.739549 5.280769 42 H 1.077129 6.817868 4.894070 8.228482 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438338 44 H 3.127194 8.502543 5.730905 8.723093 1.077017 45 H 9.006358 2.722204 11.278180 2.156294 9.524908 46 H 7.535354 4.024988 8.783388 2.139035 7.321086 47 H 10.824893 5.058448 13.115066 3.397051 10.979407 48 H 9.656323 5.881784 11.060913 3.397835 9.150941 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699339 4.992742 6.805585 6.223986 7.036285 34 H 6.921584 6.437973 8.156841 7.749723 8.526904 35 H 6.170792 4.572750 7.095830 5.753423 6.921184 36 H 7.649785 6.266592 8.689794 7.495019 8.626087 37 H 6.513930 5.464344 7.587814 6.704117 7.674503 38 H 6.889914 5.285938 7.752682 6.363136 7.526837 39 H 8.694263 6.918769 9.574093 7.988498 9.264277 40 H 11.120962 10.205861 12.350387 11.529927 12.542398 41 H 11.113011 9.383749 12.036152 10.452878 11.739906 42 H 9.186282 8.616941 10.345258 9.841815 10.648093 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822301 8.478675 10.597174 9.359983 10.388467 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353794 3.321063 0.000000 34 H 9.896298 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894948 2.504063 4.717409 4.515152 1.770931 37 H 8.972058 2.479232 4.892862 4.822441 1.768374 38 H 8.698492 4.021748 2.540861 3.480893 3.450642 39 H 10.410067 4.273447 4.487585 4.651952 3.447232 40 H 13.895263 4.515573 6.118433 4.701898 6.463242 41 H 12.877276 5.761168 6.552452 6.205404 5.490122 42 H 11.948001 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594617 5.160999 5.901274 44 H 11.411812 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835721 5.863934 6.895704 6.655768 46 H 4.585742 5.542423 4.546476 5.975072 3.686247 47 H 2.666959 8.938337 7.671299 8.973340 8.122374 48 H 2.667270 8.012596 6.738394 8.308583 5.950996 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931911 4.790586 0.000000 39 H 3.052688 4.603197 2.386700 0.000000 40 H 4.987677 6.187948 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208417 6.989264 4.556680 5.338021 4.228545 43 H 6.830614 5.666811 6.563646 8.233912 9.337640 44 H 7.101283 8.264535 3.740179 4.576372 6.584161 45 H 7.984614 6.762882 7.384478 9.194497 11.159273 46 H 5.409896 4.812777 4.422542 5.913468 9.450816 47 H 9.684518 8.516949 8.763527 10.624102 13.250552 48 H 7.715682 7.083180 6.482959 7.969873 11.868062 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392202 7.464403 0.000000 44 H 5.476646 4.155445 9.289777 0.000000 45 H 11.552514 9.163651 2.249085 10.215555 0.000000 46 H 8.370974 8.092498 4.774352 7.764009 4.281442 47 H 13.082160 11.136257 4.693237 11.498778 2.449257 48 H 10.394268 10.294785 6.323543 9.404037 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254996603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856787670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-49054.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 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3349 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000655 -0.000003336 -0.000002067 2 9 0.000000400 -0.000003539 -0.000000904 3 9 0.000000163 -0.000000196 -0.000000686 4 8 -0.000000223 0.000001409 0.000000624 5 7 -0.000000552 -0.000001853 0.000002959 6 7 0.000000350 0.000000188 -0.000001383 7 7 -0.000000988 -0.000000239 0.000004055 8 7 -0.000001076 -0.000002263 0.000005048 9 7 -0.000000415 0.000005210 0.000000594 10 6 0.000000009 -0.000000336 -0.000000015 11 6 0.000000498 -0.000000650 -0.000001908 12 6 -0.000000236 -0.000001875 0.000001343 13 6 0.000000063 -0.000000301 -0.000000218 14 6 0.000000704 0.000001020 -0.000003198 15 6 0.000000459 -0.000001071 -0.000001769 16 6 0.000000270 -0.000001890 -0.000000636 17 6 -0.000000085 0.000001342 0.000000086 18 6 0.000000368 -0.000000602 -0.000001327 19 6 0.000000273 -0.000001908 -0.000000813 20 6 -0.000000045 0.000001410 -0.000000080 21 6 -0.000000711 -0.000003066 0.000003698 22 6 0.000000535 -0.000002474 -0.000001694 23 6 0.000000150 -0.000000220 -0.000000537 24 6 0.000000157 0.000000614 -0.000000921 25 6 -0.000001256 -0.000000636 0.000005314 26 6 0.000000219 -0.000000063 -0.000000987 27 6 -0.000000024 0.000002510 -0.000000453 28 6 0.000000079 0.000001104 -0.000000534 29 6 -0.000000216 0.000003698 -0.000000124 30 6 -0.000000143 0.000002991 -0.000000098 31 6 -0.000000202 0.000004237 0.000000222 32 1 0.000000685 -0.000001901 -0.000002480 33 1 -0.000000313 -0.000001674 0.000001687 34 1 -0.000000019 -0.000003295 0.000000784 35 1 0.000000521 0.000002261 -0.000002670 36 1 0.000000717 0.000001328 -0.000003315 37 1 0.000001047 0.000000731 -0.000004560 38 1 -0.000000533 0.000001448 0.000001924 39 1 -0.000000235 0.000002602 0.000000415 40 1 0.000000434 -0.000003179 -0.000001148 41 1 -0.000000168 0.000002694 0.000000128 42 1 -0.000000525 -0.000004427 0.000003134 43 1 0.000000569 -0.000003421 -0.000001671 44 1 -0.000001517 0.000000354 0.000006340 45 1 0.000000393 -0.000001512 -0.000001309 46 1 -0.000000040 0.000003032 -0.000000463 47 1 0.000000118 0.000000582 -0.000000615 48 1 -0.000000315 0.000005160 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000017 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= -4.77D-11 DEPred=-2.13D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.57058072D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.232629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570524 2.601827 2 9 0 -3.556454 -0.945739 1.733665 3 9 0 -6.924679 -0.955652 -1.506375 4 8 0 -0.782365 0.315527 -1.214392 5 7 0 -2.183175 1.986171 0.810080 6 7 0 1.563172 -1.044161 0.236820 7 7 0 -1.974606 2.727562 -0.298810 8 7 0 -3.796952 3.457348 0.804317 9 7 0 8.658685 0.774916 -1.744824 10 6 0 -1.502783 -0.184670 -0.115632 11 6 0 -0.864159 -1.546710 0.272607 12 6 0 -1.375809 0.813211 1.054982 13 6 0 -2.968340 -0.395543 -0.486548 14 6 0 -0.773678 -2.474265 -0.935783 15 6 0 0.491470 -1.365353 0.888597 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407585 -0.220052 -1.795905 18 6 0 2.655852 -0.935381 1.065371 19 6 0 -5.260858 -0.963143 0.138702 20 6 0 -4.734913 -0.405272 -2.157408 21 6 0 -3.278545 2.424608 1.443612 22 6 0 2.396176 -1.184077 2.385804 23 6 0 -5.638405 -0.773934 -1.178597 24 6 0 3.952380 -0.572937 0.483681 25 6 0 -2.967389 3.596912 -0.254060 26 6 0 5.120589 -0.540808 1.252535 27 6 0 4.028769 -0.250224 -0.875017 28 6 0 6.331270 -0.193808 0.685542 29 6 0 5.234890 0.097454 -1.453341 30 6 0 6.394907 0.127984 -0.674324 31 6 0 7.643793 0.485076 -1.264961 32 1 0 -1.519390 -1.987158 1.024920 33 1 0 -0.332459 1.112522 1.137367 34 1 0 -1.699280 0.378659 1.995713 35 1 0 -0.097713 -2.051152 -1.674373 36 1 0 -1.754217 -2.608792 -1.389362 37 1 0 -0.395100 -3.448635 -0.632381 38 1 0 -1.020615 1.253143 -1.304486 39 1 0 -2.679144 0.062796 -2.540889 40 1 0 -5.972220 -1.247802 0.898240 41 1 0 -5.068748 -0.268261 -3.174900 42 1 0 -3.646957 1.972266 2.349077 43 1 0 3.070682 -1.162187 3.224201 44 1 0 -3.088488 4.355628 -1.008812 45 1 0 5.089032 -0.794178 2.302658 46 1 0 3.126083 -0.275583 -1.466777 47 1 0 7.228951 -0.172729 1.286092 48 1 0 5.285582 0.346208 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942351 3.366749 6.041700 2.975199 0.000000 6 N 2.557714 5.334866 8.665458 3.075111 4.852489 7 N 5.854592 4.486238 6.287089 2.842120 1.350110 8 N 7.009119 4.506517 5.881882 4.799371 2.183729 9 N 9.329629 12.816792 15.680974 9.467092 11.204490 10 C 3.788365 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411195 2.823170 14 C 3.953956 4.148034 6.361334 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978351 4.288660 16 C 5.208522 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741675 3.627363 18 C 2.533882 6.248157 9.919721 4.310850 5.658341 19 C 6.518452 2.334353 2.339794 4.850027 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586540 21 C 5.786253 3.394201 5.781251 4.212378 1.339189 22 C 1.710787 5.992987 10.103443 5.031237 5.788250 23 C 7.460362 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621287 11.064230 5.107898 6.655869 25 C 6.973551 4.993367 6.160704 4.057592 2.083716 26 C 4.694502 8.699801 12.364148 6.454758 7.741212 27 C 4.962210 8.051371 10.994283 4.856157 6.813902 28 C 6.065377 9.971512 13.457529 7.380581 8.789971 29 C 6.276753 9.409197 12.205202 6.025945 7.982357 30 C 6.749415 10.294701 13.389471 7.200005 8.901674 31 C 8.172471 11.682659 14.641528 8.428015 10.155215 32 H 2.789560 2.395099 6.057112 3.295463 4.034118 33 H 3.240590 3.871195 7.397572 2.523566 2.072565 34 H 3.183501 2.296038 6.430380 3.339085 2.055231 35 H 4.384611 4.979914 6.916343 2.506292 5.178961 36 H 4.821516 3.970781 5.429571 3.086544 5.112263 37 H 3.909500 4.675127 7.043737 3.828528 5.900425 38 H 5.132744 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895427 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749471 5.411937 42 H 5.647373 2.983567 5.846424 4.863022 2.123997 43 H 2.443171 6.796136 11.060209 6.060586 6.583551 44 H 7.927257 5.987041 6.570663 4.656489 3.121263 45 H 4.424298 8.665514 12.604128 6.933569 7.927365 46 H 4.889409 7.439640 10.073821 3.960944 6.203856 47 H 6.763424 10.822330 14.447702 8.406664 9.668276 48 H 7.096959 9.889589 12.319882 6.203436 8.333749 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588298 10.907368 12.993709 0.000000 10 C 3.203596 2.955887 4.401569 10.335885 0.000000 11 C 2.479067 4.452977 5.824481 10.007225 1.553615 12 C 3.571670 2.419928 3.593915 10.417843 1.543447 13 C 4.634497 3.282764 4.147011 11.753338 1.526402 14 C 2.980112 5.376521 6.881291 10.009056 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503386 4.073998 4.243043 12.870077 2.558147 17 C 5.433190 3.603215 4.520623 12.107331 2.540244 18 C 1.375602 6.059644 7.810435 6.845167 4.387777 19 C 6.825217 4.961066 4.703914 14.153523 3.846275 20 C 6.768041 4.570375 4.956957 13.451823 3.829383 21 C 6.077082 2.197288 1.320604 12.465356 3.520356 22 C 2.309027 6.450722 7.899289 7.753629 4.738975 23 C 7.344327 5.143726 5.022613 14.391885 4.310510 24 C 2.447714 6.828964 8.740603 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056187 4.057659 26 C 3.733666 7.964340 9.783082 4.820105 6.772576 27 C 2.818810 6.726049 8.820893 4.821162 5.583819 28 C 4.864073 8.859511 10.766890 3.501709 7.874919 29 C 4.200172 7.760622 9.897479 3.502326 6.874977 30 C 5.054678 8.771976 10.823356 2.586346 7.923598 31 C 6.447315 9.923498 12.000290 1.159432 9.242801 32 H 3.318514 4.918136 5.905810 10.903841 2.133095 33 H 3.009266 2.714333 4.196646 9.447840 2.149971 34 H 3.970102 3.295146 3.911263 11.019804 2.194021 35 H 2.724928 5.315168 7.083208 9.201421 2.808496 36 H 4.012182 5.451106 6.766317 10.954650 2.749904 37 H 3.220534 6.383692 7.831302 10.052211 3.485320 38 H 3.785390 2.023709 4.124757 9.701106 1.926958 39 H 5.190209 3.553066 4.895190 11.388029 2.706831 40 H 7.567105 5.763450 5.184500 15.004685 4.704684 41 H 7.498280 5.178857 5.597481 13.841089 4.699171 42 H 6.380118 3.221573 2.148081 13.023921 3.914671 43 H 3.348277 7.279882 8.623243 7.724595 5.746878 44 H 7.235140 2.096529 2.143890 12.302817 4.891476 45 H 4.094126 8.310552 9.963995 5.620195 7.047812 46 H 2.436318 6.033246 8.186639 5.638310 4.822890 47 H 5.827643 9.779012 11.618094 3.482617 8.843538 48 H 4.826863 7.952464 10.154458 3.483841 7.215641 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659601 4.394539 5.859302 4.258458 2.213747 19 C 4.437278 4.369051 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431472 5.994568 5.374464 22 C 3.902165 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159036 6.496033 24 C 4.918520 5.535105 6.990649 5.288247 3.573482 25 C 5.581916 3.463482 3.999218 6.491248 6.155765 26 C 6.147302 6.638945 8.275040 6.577947 4.716044 27 C 5.190247 5.836545 7.009391 5.292783 4.106864 28 C 7.333149 7.781365 9.375353 7.636064 5.959615 29 C 6.548326 7.106711 8.274704 6.556257 5.488580 30 C 7.509682 7.990248 9.379751 7.630772 6.286759 31 C 8.881302 9.318961 10.677021 8.928599 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039775 3.415740 5.647361 6.464766 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756037 6.230384 5.513555 43 H 4.933836 5.327193 7.129318 5.814303 3.485492 44 H 6.436401 4.443111 4.781299 7.211873 7.010413 45 H 6.334658 6.777504 8.535796 6.905184 4.843901 46 H 4.534673 5.273687 6.173916 4.508248 3.698185 47 H 8.271241 8.664144 10.352615 8.618346 6.853759 48 H 7.007783 7.566687 8.529089 6.864934 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408044 4.183940 6.830056 4.136328 4.805889 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712984 1.466531 9.227948 9.081438 25 C 4.524543 4.140081 7.341894 5.119410 4.771200 26 C 9.088656 9.062319 2.503127 10.449567 10.429622 27 C 8.083590 7.493217 2.473752 9.371929 8.858368 28 C 10.279474 10.050053 3.768673 11.630492 11.427488 29 C 9.398905 8.655087 3.749946 10.668655 10.007268 30 C 10.423440 9.872585 4.258851 11.734924 11.240854 31 C 11.765847 11.086571 5.685745 13.061303 12.442731 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623409 5.440114 5.704458 34 H 2.948088 4.201563 4.643212 4.234827 5.203655 35 H 4.563082 3.784567 4.041444 5.579343 4.944276 36 H 3.389067 2.933425 5.317399 4.164094 3.785491 37 H 4.564716 4.566465 4.301990 5.517956 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348692 4.695151 7.058875 4.013360 5.210062 43 H 7.541534 8.249668 2.209993 8.886759 9.511148 44 H 5.392498 4.653836 8.080498 5.858780 5.166832 45 H 9.207575 9.450944 2.733346 10.575040 10.795986 46 H 7.326642 6.542188 2.658613 8.566860 7.892341 47 H 11.205722 11.074152 4.641507 12.567283 12.451739 48 H 9.739361 8.740277 4.614599 10.950929 10.054591 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761889 8.799299 0.000000 24 C 7.886255 2.532456 9.735847 0.000000 25 C 2.086434 7.654709 5.205131 8.112650 0.000000 26 C 8.909302 3.020020 11.032711 1.398886 9.209014 27 C 8.119582 3.764359 9.686108 1.398585 8.008262 28 C 9.988960 4.399601 12.127848 2.417355 10.085508 29 C 9.289057 4.943648 10.911616 2.417915 8.997881 30 C 10.165422 5.203435 12.077597 2.792526 9.993131 31 C 11.419091 6.606939 13.342015 4.219440 11.104171 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239565 3.778679 6.088963 4.650583 3.879577 34 H 2.642877 4.400804 5.188585 5.927312 4.126346 35 H 6.314424 4.843175 5.707569 4.821366 6.492530 36 H 5.973645 5.788562 4.300936 6.341785 6.424286 37 H 6.864327 4.693494 5.911398 5.330649 7.509962 38 H 3.744680 5.588626 5.044688 5.591313 3.222821 39 H 4.670513 7.182331 3.363508 7.316371 4.219318 40 H 4.586928 8.499822 2.156208 9.956153 5.816189 41 H 5.637998 9.353354 2.136689 9.739547 5.280774 42 H 1.077129 6.817867 4.894074 8.228468 3.142867 43 H 7.506549 1.076265 9.766451 2.938547 8.438342 44 H 3.127194 8.502546 5.730908 8.723079 1.077017 45 H 9.006380 2.722206 11.278184 2.156294 9.524935 46 H 7.535295 4.024986 8.783374 2.139035 7.321017 47 H 10.824900 5.058449 13.115068 3.397051 10.979417 48 H 9.656264 5.881783 11.060899 3.397835 9.150870 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366442 33 H 5.699342 4.992703 6.805581 6.223947 7.036263 34 H 6.921586 6.437945 8.156838 7.749695 8.526887 35 H 6.170787 4.572764 7.095827 5.753436 6.921189 36 H 7.649780 6.266604 8.689791 7.495030 8.626091 37 H 6.513923 5.464369 7.587811 6.704142 7.674514 38 H 6.889920 5.285909 7.752683 6.363106 7.526822 39 H 8.694265 6.918758 9.574094 7.988485 9.264271 40 H 11.120962 10.205851 12.350385 11.529916 12.542391 41 H 11.113013 9.383741 12.036152 10.452869 11.739901 42 H 9.186284 8.616903 10.345252 9.841774 10.648069 43 H 2.911305 4.307342 4.244289 5.305648 5.283324 44 H 9.822308 8.478627 10.597172 9.359930 10.388438 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353770 3.321064 0.000000 34 H 9.896279 2.563569 1.772995 0.000000 35 H 8.156653 3.051466 4.239083 4.683858 0.000000 36 H 9.894953 2.504063 4.717408 4.515154 1.770931 37 H 8.972071 2.479232 4.892861 4.822441 1.768374 38 H 8.698474 4.021748 2.540862 3.480894 3.450641 39 H 10.410060 4.273445 4.487586 4.651953 3.447232 40 H 13.895255 4.515572 6.118432 4.701897 6.463245 41 H 12.877270 5.761166 6.552453 6.205405 5.490124 42 H 11.947973 4.685826 3.632258 2.541239 6.706204 43 H 6.616601 5.156178 4.594621 5.161000 5.901272 44 H 11.411777 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835719 5.863955 6.895719 6.655756 46 H 4.585742 5.542424 4.546418 5.975031 3.686273 47 H 2.666960 8.938336 7.671305 8.973344 8.122367 48 H 2.667270 8.012598 6.738343 8.308546 5.951016 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052685 4.603196 2.386700 0.000000 40 H 4.987682 6.187951 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208421 6.989265 4.556681 5.338025 4.228547 43 H 6.830613 5.666808 6.563652 8.233914 9.337639 44 H 7.101285 8.264536 3.740179 4.576377 6.584161 45 H 7.984603 6.762862 7.384496 9.194504 11.159277 46 H 5.409916 4.812818 4.422493 5.913449 9.450801 47 H 9.684512 8.516940 8.763535 10.624105 13.250552 48 H 7.715699 7.083215 6.482916 7.969855 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128276 0.000000 43 H 10.392204 7.464403 0.000000 44 H 5.476652 4.155445 9.289782 0.000000 45 H 11.552519 9.163671 2.249091 10.215584 0.000000 46 H 8.370961 8.092444 4.774349 7.763939 4.281442 47 H 13.082162 11.136262 4.693240 11.498789 2.449257 48 H 10.394255 10.294730 6.323541 9.403961 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259047106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860838182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3319 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000682 -0.000003336 -0.000001993 2 9 0.000000372 -0.000003529 -0.000000954 3 9 0.000000211 -0.000000192 -0.000000680 4 8 -0.000000255 0.000001423 0.000000629 5 7 -0.000000808 -0.000001816 0.000003153 6 7 0.000000290 0.000000163 -0.000001419 7 7 -0.000000752 -0.000000274 0.000003933 8 7 -0.000001121 -0.000002536 0.000005342 9 7 -0.000000485 0.000005167 0.000000620 10 6 0.000000046 -0.000000312 -0.000000019 11 6 0.000000455 -0.000000685 -0.000001898 12 6 -0.000000229 -0.000001901 0.000001330 13 6 0.000000045 -0.000000309 -0.000000093 14 6 0.000000717 0.000001026 -0.000003216 15 6 0.000000573 -0.000001026 -0.000001822 16 6 0.000000157 -0.000001908 -0.000000638 17 6 -0.000000071 0.000001362 0.000000058 18 6 0.000000242 -0.000000622 -0.000001377 19 6 0.000000408 -0.000001894 -0.000000795 20 6 -0.000000091 0.000001414 -0.000000108 21 6 -0.000000728 -0.000003016 0.000003665 22 6 0.000000497 -0.000002494 -0.000001585 23 6 0.000000080 -0.000000248 -0.000000481 24 6 0.000000246 0.000000634 -0.000000932 25 6 -0.000001258 -0.000000552 0.000005208 26 6 0.000000212 -0.000000043 -0.000000915 27 6 -0.000000002 0.000002503 -0.000000552 28 6 0.000000074 0.000001109 -0.000000450 29 6 -0.000000255 0.000003659 -0.000000143 30 6 -0.000000233 0.000002979 -0.000000170 31 6 -0.000000036 0.000004308 0.000000167 32 1 0.000000708 -0.000001913 -0.000002490 33 1 -0.000000314 -0.000001659 0.000001689 34 1 0.000000000 -0.000003298 0.000000739 35 1 0.000000517 0.000002252 -0.000002662 36 1 0.000000722 0.000001332 -0.000003307 37 1 0.000001041 0.000000744 -0.000004558 38 1 -0.000000525 0.000001452 0.000001930 39 1 -0.000000210 0.000002623 0.000000392 40 1 0.000000445 -0.000003181 -0.000001173 41 1 -0.000000170 0.000002703 0.000000108 42 1 -0.000000458 -0.000004364 0.000002983 43 1 0.000000571 -0.000003421 -0.000001666 44 1 -0.000001517 0.000000407 0.000006281 45 1 0.000000390 -0.000001466 -0.000001315 46 1 -0.000000029 0.000002999 -0.000000451 47 1 0.000000144 0.000000618 -0.000000594 48 1 -0.000000302 0.000005119 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000049 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= 2.41D-11 DEPred=-4.23D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.23790640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07475 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 -0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 -0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13709 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 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0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.854615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570484 2.601819 2 9 0 -3.556459 -0.945776 1.733651 3 9 0 -6.924670 -0.955661 -1.506403 4 8 0 -0.782369 0.315569 -1.214372 5 7 0 -2.183207 1.986166 0.810118 6 7 0 1.563181 -1.044152 0.236808 7 7 0 -1.974639 2.727578 -0.298758 8 7 0 -3.797004 3.457321 0.804366 9 7 0 8.658723 0.774824 -1.744839 10 6 0 -1.502788 -0.184653 -0.115624 11 6 0 -0.864152 -1.546692 0.272595 12 6 0 -1.375829 0.813212 1.055006 13 6 0 -2.968341 -0.395533 -0.486549 14 6 0 -0.773665 -2.474230 -0.935809 15 6 0 0.491477 -1.365334 0.888586 16 6 0 -3.929330 -0.768465 0.445781 17 6 0 -3.407583 -0.220020 -1.795905 18 6 0 2.655860 -0.935363 1.065361 19 6 0 -5.260856 -0.963168 0.138681 20 6 0 -4.734908 -0.405245 -2.157416 21 6 0 -3.278589 2.424578 1.443649 22 6 0 2.396178 -1.184042 2.385797 23 6 0 -5.638400 -0.773936 -1.178616 24 6 0 3.952392 -0.572936 0.483670 25 6 0 -2.967434 3.596913 -0.254003 26 6 0 5.120582 -0.540709 1.252551 27 6 0 4.028808 -0.250342 -0.875054 28 6 0 6.331269 -0.193732 0.685557 29 6 0 5.234936 0.097311 -1.453380 30 6 0 6.394933 0.127938 -0.674336 31 6 0 7.643825 0.485005 -1.264975 32 1 0 -1.519378 -1.987157 1.024903 33 1 0 -0.332483 1.112534 1.137402 34 1 0 -1.699300 0.378641 1.995728 35 1 0 -0.097704 -2.051101 -1.674394 36 1 0 -1.754203 -2.608758 -1.389388 37 1 0 -0.395079 -3.448601 -0.632420 38 1 0 -1.020626 1.253185 -1.304452 39 1 0 -2.679142 0.062851 -2.540880 40 1 0 -5.972218 -1.247848 0.898209 41 1 0 -5.068740 -0.268217 -3.174907 42 1 0 -3.647001 1.972217 2.349104 43 1 0 3.070682 -1.162150 3.224195 44 1 0 -3.088538 4.355639 -1.008743 45 1 0 5.089004 -0.793977 2.302698 46 1 0 3.126138 -0.275775 -1.466835 47 1 0 7.228934 -0.172575 1.286128 48 1 0 5.285648 0.345970 -2.503523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522091 4.239977 6.279265 0.000000 5 N 4.942323 3.366752 6.041696 2.975198 0.000000 6 N 2.557715 5.334879 8.665462 3.075122 4.852519 7 N 5.854561 4.486242 6.287087 2.842119 1.350110 8 N 7.009092 4.506517 5.881866 4.799368 2.183729 9 N 9.329630 12.816826 15.680994 9.467129 11.204579 10 C 3.788350 2.866478 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544983 2.882663 6.362339 2.397899 1.444871 13 C 4.969663 2.361766 4.123880 2.411196 2.823167 14 C 3.953969 4.148027 6.361328 2.803685 4.993015 15 C 1.743805 4.156435 7.804040 2.978347 4.288665 16 C 5.208518 1.352435 3.580241 3.719489 3.281719 17 C 6.196501 3.606473 3.604841 2.741675 3.627356 18 C 2.533882 6.248170 9.919725 4.310851 5.658361 19 C 6.518451 2.334352 2.339793 4.850027 4.315243 20 C 7.350027 4.101380 2.349859 4.126920 4.586534 21 C 5.786228 3.394201 5.781239 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031224 5.788242 23 C 7.460361 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621306 11.064237 5.107911 6.655911 25 C 6.973521 4.993370 6.160694 4.057590 2.083716 26 C 4.694500 8.699803 12.364146 6.454747 7.741200 27 C 4.962214 8.051413 10.994306 4.856215 6.814023 28 C 6.065376 9.971521 13.457531 7.380580 8.789981 29 C 6.276756 9.409242 12.205228 6.026004 7.982483 30 C 6.749416 10.294730 13.389486 7.200035 8.901747 31 C 8.172472 11.682691 14.641546 8.428050 10.155297 32 H 2.789563 2.395099 6.057117 3.295464 4.034116 33 H 3.240557 3.871198 7.397571 2.523567 2.072565 34 H 3.183477 2.296042 6.430379 3.339084 2.055231 35 H 4.384621 4.979909 6.916334 2.506295 5.178962 36 H 4.821525 3.970769 5.429563 3.086548 5.112260 37 H 3.909523 4.675120 7.043732 3.828529 5.900425 38 H 5.132718 4.527245 6.306942 0.971598 2.521956 39 H 6.389896 4.478686 4.486872 2.328355 3.895419 40 H 6.936102 2.573927 2.602825 5.817371 4.982291 41 H 8.297623 5.180735 2.588622 4.749471 5.411929 42 H 5.647351 2.983566 5.846410 4.863019 2.123997 43 H 2.443170 6.796142 11.060210 6.060572 6.583541 44 H 7.927226 5.987043 6.570653 4.656486 3.121263 45 H 4.424294 8.665500 12.604117 6.933534 7.927297 46 H 4.889415 7.439699 10.073856 3.961043 6.204034 47 H 6.763421 10.822330 14.447697 8.406650 9.668254 48 H 7.096963 9.889647 12.319917 6.203521 8.333922 6 7 8 9 10 6 N 0.000000 7 N 5.198938 0.000000 8 N 7.022604 2.251759 0.000000 9 N 7.588301 10.907465 12.993820 0.000000 10 C 3.203610 2.955887 4.401566 10.335920 0.000000 11 C 2.479068 4.452977 5.824478 10.007229 1.553616 12 C 3.571699 2.419927 3.593915 10.417910 1.543447 13 C 4.634506 3.282762 4.147002 11.753368 1.526402 14 C 2.980101 5.376521 6.881285 10.009037 2.538993 15 C 1.294806 4.923763 6.454158 8.844157 2.525775 16 C 5.503395 4.073999 4.243037 12.870107 2.558148 17 C 5.433196 3.603208 4.520607 12.107356 2.540244 18 C 1.375602 6.059660 7.810457 6.845169 4.387783 19 C 6.825224 4.961066 4.703905 14.153549 3.846276 20 C 6.768045 4.570369 4.956938 13.451845 3.829383 21 C 6.077112 2.197288 1.320604 12.465454 3.520353 22 C 2.309027 6.450709 7.899283 7.753630 4.738969 23 C 7.344332 5.143724 5.022598 14.391907 4.310510 24 C 2.447716 6.829003 8.740650 5.378872 5.501718 25 C 6.504372 1.320374 1.351967 12.056297 4.057656 26 C 3.733669 7.964321 9.783069 4.820106 6.772570 27 C 2.818810 6.726181 8.821029 4.821162 5.583870 28 C 4.864077 8.859516 10.766904 3.501709 7.874923 29 C 4.200173 7.760762 9.897627 3.502327 6.875028 30 C 5.054681 8.772053 10.823443 2.586346 7.923627 31 C 6.447318 9.923586 12.000392 1.159432 9.242834 32 H 3.318512 4.918136 5.905807 10.903841 2.133096 33 H 3.009304 2.714332 4.196647 9.447918 2.149972 34 H 3.970129 3.295145 3.911263 11.019866 2.194020 35 H 2.724918 5.315169 7.083204 9.201404 2.808496 36 H 4.012174 5.451105 6.766306 10.954634 2.749903 37 H 3.220515 6.383692 7.831296 10.052170 3.485320 38 H 3.785406 2.023709 4.124755 9.701163 1.926958 39 H 5.190213 3.553056 4.895173 11.388054 2.706831 40 H 7.567113 5.763452 5.184494 15.004711 4.704684 41 H 7.498283 5.178849 5.597460 13.841108 4.699171 42 H 6.380147 3.221573 2.148080 13.024015 3.914667 43 H 3.348277 7.279865 8.623236 7.724595 5.746870 44 H 7.235167 2.096529 2.143890 12.302935 4.891474 45 H 4.094132 8.310474 9.963918 5.620194 7.047785 46 H 2.436316 6.033446 8.186835 5.638310 4.822969 47 H 5.827647 9.778983 11.618070 3.482617 8.843530 48 H 4.826863 7.952661 10.154664 3.483842 7.215710 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844041 4.482841 17 C 3.536635 3.650107 1.392175 3.571940 4.870411 18 C 3.659602 4.394558 5.859307 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814932 20 C 4.710690 4.804967 2.431594 4.632976 6.124949 21 C 4.792897 2.523497 3.431464 5.994562 5.374469 22 C 3.902165 4.470801 6.135975 4.769230 2.429484 23 C 5.049417 5.067309 2.784127 5.159031 6.496035 24 C 4.918521 5.535140 6.990661 5.288237 3.573483 25 C 5.581915 3.463481 3.999212 6.491244 6.155767 26 C 6.147305 6.638937 8.275036 6.577961 4.716046 27 C 5.190249 5.836642 7.009431 5.292742 4.106866 28 C 7.333152 7.781374 9.375356 7.636071 5.959617 29 C 6.548329 7.106809 8.274745 6.556217 5.488582 30 C 7.509686 7.990304 9.379775 7.630756 6.286762 31 C 8.881306 9.319024 10.677049 8.928582 7.695301 32 H 1.090549 2.804207 2.630066 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623099 34 H 2.715431 1.085561 2.893356 4.193993 3.011099 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680972 1.088709 3.431959 37 H 2.157855 4.687465 3.995520 1.088472 2.727534 38 H 3.217277 2.426270 2.679707 3.753732 3.735306 39 H 3.714897 3.897700 2.124624 3.555823 4.884033 40 H 5.154905 5.039777 3.415740 5.647353 6.464770 41 H 5.585546 5.718325 3.413964 5.322379 6.973640 42 H 4.943568 2.859406 3.756028 6.230377 5.513561 43 H 4.933836 5.327184 7.129314 5.814309 3.485491 44 H 6.436399 4.443110 4.781294 7.211870 7.010414 45 H 6.334664 6.777452 8.535776 6.905220 4.843905 46 H 4.534674 5.273831 6.173976 4.508177 3.698187 47 H 8.271245 8.664129 10.352609 8.618365 6.853761 48 H 7.007784 7.566817 8.529147 6.864876 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616378 6.742692 0.000000 19 C 1.380283 2.780200 7.970816 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408039 4.183927 6.830079 4.136321 4.805875 22 C 6.629361 7.218006 1.368512 7.983013 8.491154 23 C 2.357884 2.380003 8.593965 1.383336 1.382129 24 C 7.884238 7.712992 1.466531 9.227960 9.081445 25 C 4.524540 4.140068 7.341913 5.119406 4.771186 26 C 9.088656 9.062313 2.503128 10.449566 10.429617 27 C 8.083627 7.493250 2.473753 9.371961 8.858395 28 C 10.279480 10.050054 3.768674 11.630497 11.427489 29 C 9.398944 8.655123 3.749947 10.668689 10.007298 30 C 10.423464 9.872604 4.258852 11.734944 11.240870 31 C 11.765875 11.086594 5.685747 13.061327 12.442750 32 H 2.761967 3.826884 4.305870 3.979020 4.792622 33 H 4.117500 4.453787 3.623433 5.440114 5.704456 34 H 2.948088 4.201560 4.643232 4.234827 5.203653 35 H 4.563075 3.784563 4.041440 5.579335 4.944270 36 H 3.389056 2.933426 5.317395 4.164082 3.785490 37 H 4.564710 4.566466 4.301982 5.517949 5.515591 38 H 3.951069 2.847705 4.891043 4.997440 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635353 1.078871 3.402611 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348684 4.695138 7.058900 4.013350 5.210047 43 H 7.541535 8.249662 2.209994 8.886761 9.511145 44 H 5.392496 4.653823 8.080515 5.858776 5.166818 45 H 9.207559 9.450924 2.733347 10.575027 10.795970 46 H 7.326697 6.542241 2.658615 8.566906 7.892383 47 H 11.205719 11.074144 4.641507 12.567280 12.451732 48 H 9.739414 8.740328 4.614600 10.950974 10.054633 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886300 2.532456 9.735856 0.000000 25 C 2.086434 7.654698 5.205121 8.112693 0.000000 26 C 8.909293 3.020016 11.032709 1.398887 9.208997 27 C 8.119706 3.764363 9.686135 1.398585 8.008401 28 C 9.988974 4.399598 12.127850 2.417356 10.085516 29 C 9.289190 4.943651 10.911645 2.417915 8.998033 30 C 10.165502 5.203435 12.077614 2.792527 9.993216 31 C 11.419182 6.606940 13.342035 4.219441 11.104272 32 H 4.767974 4.222394 4.826359 5.677431 5.908832 33 H 3.239565 3.778670 6.088962 4.650627 3.879576 34 H 2.642878 4.400803 5.188584 5.927346 4.126346 35 H 6.314421 4.843179 5.707561 4.821358 6.492528 36 H 5.973635 5.788566 4.300928 6.341778 6.424280 37 H 6.864322 4.693504 5.911394 5.330629 7.509958 38 H 3.744678 5.588610 5.044689 5.591333 3.222820 39 H 4.670499 7.182323 3.363508 7.316377 4.219303 40 H 4.586923 8.499827 2.156207 9.956166 5.816187 41 H 5.637982 9.353350 2.136689 9.739551 5.280757 42 H 1.077129 6.817869 4.894061 8.228513 3.142866 43 H 7.506544 1.076265 9.766451 2.938547 8.438328 44 H 3.127194 8.502534 5.730898 8.723121 1.077017 45 H 9.006313 2.722199 11.278171 2.156295 9.524853 46 H 7.535473 4.024992 8.783415 2.139035 7.321223 47 H 10.824881 5.058445 13.115063 3.397051 10.979388 48 H 9.656444 5.881787 11.060940 3.397835 9.151084 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799493 6.116268 8.060036 7.490504 8.366442 33 H 5.699332 4.992822 6.805592 6.224065 7.036331 34 H 6.921582 6.438030 8.156849 7.749782 8.526939 35 H 6.170802 4.572721 7.095835 5.753396 6.921175 36 H 7.649793 6.266569 8.689799 7.494996 8.626078 37 H 6.513944 5.464294 7.587818 6.704068 7.674480 38 H 6.889902 5.285997 7.752681 6.363197 7.526867 39 H 8.694257 6.918791 9.574092 7.988521 9.264289 40 H 11.120963 10.205882 12.350392 11.529949 12.542412 41 H 11.113006 9.383764 12.036151 10.452894 11.739914 42 H 9.186280 8.617019 10.345269 9.841898 10.648145 43 H 2.911298 4.307347 4.244283 5.305652 5.283324 44 H 9.822287 8.478771 10.597178 9.360089 10.388527 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387632 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353844 3.321062 0.000000 34 H 9.896337 2.563566 1.772995 0.000000 35 H 8.156638 3.051466 4.239092 4.683860 0.000000 36 H 9.894937 2.504062 4.717410 4.515149 1.770931 37 H 8.972032 2.479231 4.892866 4.822441 1.768374 38 H 8.698527 4.021748 2.540860 3.480892 3.450644 39 H 10.410082 4.273452 4.487583 4.651949 3.447232 40 H 13.895280 4.515575 6.118433 4.701898 6.463236 41 H 12.877286 5.761173 6.552450 6.205402 5.490119 42 H 11.948059 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156178 4.594608 5.160997 5.901277 44 H 11.411883 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835726 5.863891 6.895675 6.655791 46 H 4.585742 5.542419 4.546594 5.975153 3.686194 47 H 2.666960 8.938339 7.671288 8.973334 8.122387 48 H 2.667271 8.012593 6.738498 8.308659 5.950956 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052694 4.603201 2.386698 0.000000 40 H 4.987668 6.187942 5.968681 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208408 6.989259 4.556679 5.338012 4.228540 43 H 6.830617 5.666819 6.563633 8.233905 9.337644 44 H 7.101279 8.264533 3.740177 4.576361 6.584160 45 H 7.984636 6.762922 7.384441 9.194482 11.159266 46 H 5.409856 4.812696 4.422640 5.913503 9.450844 47 H 9.684530 8.516968 8.763511 10.624095 13.250551 48 H 7.715647 7.083110 6.483047 7.969908 11.868091 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392199 7.464403 0.000000 44 H 5.476633 4.155445 9.289766 0.000000 45 H 11.552503 9.163611 2.249073 10.215497 0.000000 46 H 8.370997 8.092606 4.774358 7.764151 4.281443 47 H 13.082154 11.136247 4.693231 11.498755 2.449256 48 H 10.394293 10.294896 6.323547 9.404190 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898412 0.0621364 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9247078601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8848869635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000004 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3108 583. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3343 446. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000003283 -0.000002180 2 9 0.000000461 -0.000003550 -0.000000873 3 9 0.000000115 -0.000000198 -0.000000710 4 8 -0.000000083 0.000001305 0.000000590 5 7 -0.000000665 -0.000001741 0.000003094 6 7 0.000000318 0.000000171 -0.000001363 7 7 -0.000001072 -0.000000200 0.000003966 8 7 -0.000001058 -0.000002294 0.000005053 9 7 -0.000000408 0.000005229 0.000000604 10 6 -0.000000012 -0.000000407 0.000000012 11 6 0.000000511 -0.000000645 -0.000002031 12 6 -0.000000140 -0.000001959 0.000001398 13 6 0.000000082 -0.000000331 -0.000000259 14 6 0.000000697 0.000001041 -0.000003141 15 6 0.000000418 -0.000001068 -0.000001731 16 6 0.000000341 -0.000001890 -0.000000667 17 6 -0.000000089 0.000001338 0.000000075 18 6 0.000000408 -0.000000528 -0.000001363 19 6 0.000000133 -0.000001922 -0.000000883 20 6 -0.000000049 0.000001398 -0.000000083 21 6 -0.000000666 -0.000003065 0.000003648 22 6 0.000000545 -0.000002537 -0.000001635 23 6 0.000000227 -0.000000212 -0.000000480 24 6 0.000000186 0.000000636 -0.000000967 25 6 -0.000001185 -0.000000584 0.000005318 26 6 0.000000230 -0.000000060 -0.000001004 27 6 -0.000000026 0.000002492 -0.000000371 28 6 0.000000064 0.000001143 -0.000000708 29 6 -0.000000065 0.000003714 -0.000000048 30 6 -0.000000094 0.000003014 -0.000000076 31 6 -0.000000364 0.000004154 0.000000270 32 1 0.000000629 -0.000001868 -0.000002441 33 1 -0.000000303 -0.000001692 0.000001666 34 1 -0.000000045 -0.000003255 0.000000836 35 1 0.000000507 0.000002270 -0.000002664 36 1 0.000000715 0.000001317 -0.000003328 37 1 0.000001053 0.000000725 -0.000004573 38 1 -0.000000563 0.000001482 0.000001915 39 1 -0.000000255 0.000002588 0.000000428 40 1 0.000000444 -0.000003176 -0.000001138 41 1 -0.000000164 0.000002691 0.000000151 42 1 -0.000000553 -0.000004423 0.000003150 43 1 0.000000595 -0.000003422 -0.000001669 44 1 -0.000001533 0.000000361 0.000006341 45 1 0.000000381 -0.000001528 -0.000001299 46 1 -0.000000072 0.000003033 -0.000000472 47 1 0.000000108 0.000000576 -0.000000617 48 1 -0.000000328 0.000005162 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000043 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 3.59D-11 DEPred=-3.85D-11 R=-9.32D-01 Trust test=-9.32D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.70756727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881756D-03 Quartic linear search produced a step of -0.78974. Iteration 1 RMS(Cart)= 0.00005208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 -0.00000 0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 0.00000 1.55986 A2 1.86519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.054399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570499 2.601830 2 9 0 -3.556458 -0.945752 1.733659 3 9 0 -6.924672 -0.955656 -1.506391 4 8 0 -0.782363 0.315539 -1.214382 5 7 0 -2.183188 1.986169 0.810093 6 7 0 1.563176 -1.044160 0.236819 7 7 0 -1.974617 2.727567 -0.298792 8 7 0 -3.796972 3.457337 0.804330 9 7 0 8.658696 0.774881 -1.744836 10 6 0 -1.502784 -0.184665 -0.115628 11 6 0 -0.864157 -1.546704 0.272608 12 6 0 -1.375818 0.813211 1.054992 13 6 0 -2.968339 -0.395541 -0.486549 14 6 0 -0.773674 -2.474256 -0.935785 15 6 0 0.491473 -1.365345 0.888598 16 6 0 -3.929329 -0.768455 0.445787 17 6 0 -3.407581 -0.220043 -1.795906 18 6 0 2.655855 -0.935371 1.065370 19 6 0 -5.260857 -0.963153 0.138691 20 6 0 -4.734907 -0.405264 -2.157414 21 6 0 -3.278564 2.424597 1.443622 22 6 0 2.396177 -1.184053 2.385805 23 6 0 -5.638401 -0.773936 -1.178608 24 6 0 3.952384 -0.572935 0.483677 25 6 0 -2.967404 3.596911 -0.254043 26 6 0 5.120591 -0.540792 1.252535 27 6 0 4.028777 -0.250246 -0.875026 28 6 0 6.331273 -0.193801 0.685540 29 6 0 5.234900 0.097422 -1.453352 30 6 0 6.394914 0.127968 -0.674331 31 6 0 7.643802 0.485049 -1.264971 32 1 0 -1.519386 -1.987155 1.024920 33 1 0 -0.332469 1.112527 1.137382 34 1 0 -1.699290 0.378654 1.995719 35 1 0 -0.097710 -2.051139 -1.674374 36 1 0 -1.754212 -2.608785 -1.389363 37 1 0 -0.395092 -3.448626 -0.632385 38 1 0 -1.020616 1.253155 -1.304473 39 1 0 -2.679138 0.062813 -2.540886 40 1 0 -5.972220 -1.247819 0.898224 41 1 0 -5.068739 -0.268248 -3.174906 42 1 0 -3.646977 1.972248 2.349083 43 1 0 3.070681 -1.162155 3.224203 44 1 0 -3.088504 4.355631 -1.008791 45 1 0 5.089030 -0.794143 2.302662 46 1 0 3.126094 -0.275616 -1.466788 47 1 0 7.228952 -0.172709 1.286093 48 1 0 5.285595 0.346157 -2.503478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721179 4.673638 0.000000 4 O 4.522099 4.239976 6.279265 0.000000 5 N 4.942336 3.366750 6.041698 2.975199 0.000000 6 N 2.557715 5.334872 8.665459 3.075113 4.852502 7 N 5.854575 4.486240 6.287088 2.842121 1.350110 8 N 7.009105 4.506517 5.881875 4.799371 2.183728 9 N 9.329629 12.816805 15.680975 9.467100 11.204522 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544996 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953963 4.148029 6.361331 2.803686 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288662 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248164 9.919721 4.310846 5.658348 19 C 6.518454 2.334353 2.339793 4.850027 4.315244 20 C 7.350031 4.101380 2.349859 4.126920 4.586537 21 C 5.786240 3.394201 5.781246 4.212377 1.339189 22 C 1.710787 5.992991 10.103445 5.031227 5.788243 23 C 7.460363 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064231 5.107898 6.655884 25 C 6.973535 4.993369 6.160700 4.057593 2.083716 26 C 4.694502 8.699807 12.364148 6.454754 7.741219 27 C 4.962211 8.051382 10.994284 4.856166 6.813933 28 C 6.065377 9.971520 13.457529 7.380580 8.789984 29 C 6.276753 9.409210 12.205203 6.025956 7.982391 30 C 6.749415 10.294712 13.389472 7.200011 8.901700 31 C 8.172471 11.682671 14.641529 8.428022 10.155244 32 H 2.789563 2.395098 6.057116 3.295464 4.034116 33 H 3.240572 3.871196 7.397571 2.523566 2.072565 34 H 3.183490 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979910 6.916337 2.506294 5.178962 36 H 4.821521 3.970772 5.429566 3.086548 5.112263 37 H 3.909511 4.675123 7.043735 3.828530 5.900425 38 H 5.132730 4.527243 6.306941 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895424 40 H 6.936105 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749471 5.411933 42 H 5.647362 2.983566 5.846417 4.863021 2.123997 43 H 2.443171 6.796140 11.060211 6.060575 6.583541 44 H 7.927240 5.987042 6.570660 4.656489 3.121263 45 H 4.424297 8.665519 12.604127 6.933560 7.927361 46 H 4.889410 7.439653 10.073824 3.960961 6.203896 47 H 6.763423 10.822337 14.447701 8.406660 9.668284 48 H 7.096960 9.889604 12.319884 6.203453 8.333793 6 7 8 9 10 6 N 0.000000 7 N 5.198921 0.000000 8 N 7.022587 2.251759 0.000000 9 N 7.588299 10.907400 12.993748 0.000000 10 C 3.203601 2.955888 4.401568 10.335895 0.000000 11 C 2.479067 4.452978 5.824480 10.007225 1.553616 12 C 3.571682 2.419928 3.593915 10.417868 1.543447 13 C 4.634500 3.282764 4.147008 11.753345 1.526402 14 C 2.980107 5.376523 6.881289 10.009049 2.538994 15 C 1.294806 4.923761 6.454156 8.844155 2.525774 16 C 5.503389 4.073999 4.243040 12.870086 2.558148 17 C 5.433190 3.603212 4.520617 12.107333 2.540244 18 C 1.375602 6.059648 7.810442 6.845168 4.387778 19 C 6.825219 4.961066 4.703910 14.153529 3.846275 20 C 6.768041 4.570373 4.956949 13.451824 3.829383 21 C 6.077095 2.197288 1.320604 12.465392 3.520355 22 C 2.309027 6.450711 7.899282 7.753629 4.738970 23 C 7.344328 5.143725 5.022606 14.391888 4.310510 24 C 2.447715 6.828976 8.740619 5.378871 5.501706 25 C 6.504356 1.320374 1.351967 12.056224 4.057658 26 C 3.733666 7.964343 9.783090 4.820105 6.772576 27 C 2.818810 6.726081 8.820927 4.821162 5.583830 28 C 4.864074 8.859521 10.766906 3.501709 7.874923 29 C 4.200172 7.760658 9.897519 3.502327 6.874989 30 C 5.054679 8.772001 10.823386 2.586346 7.923606 31 C 6.447315 9.923527 12.000326 1.159432 9.242811 32 H 3.318513 4.918136 5.905807 10.903841 2.133095 33 H 3.009283 2.714333 4.196646 9.447870 2.149971 34 H 3.970115 3.295145 3.911262 11.019829 2.194021 35 H 2.724923 5.315171 7.083207 9.201413 2.808496 36 H 4.012179 5.451108 6.766313 10.954643 2.749905 37 H 3.220525 6.383693 7.831300 10.052196 3.485320 38 H 3.785395 2.023710 4.124757 9.701121 1.926958 39 H 5.190208 3.553062 4.895183 11.388030 2.706831 40 H 7.567108 5.763451 5.184498 15.004692 4.704684 41 H 7.498279 5.178854 5.597472 13.841087 4.699171 42 H 6.380131 3.221573 2.148080 13.023957 3.914669 43 H 3.348277 7.279867 8.623233 7.724595 5.746872 44 H 7.235151 2.096529 2.143890 12.302855 4.891476 45 H 4.094126 8.310543 9.963991 5.620195 7.047808 46 H 2.436319 6.033289 8.186682 5.638311 4.822905 47 H 5.827643 9.779016 11.618104 3.482617 8.843539 48 H 4.826864 7.952512 10.154510 3.483842 7.215656 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482840 17 C 3.536635 3.650109 1.392175 3.571940 4.870410 18 C 3.659601 4.394546 5.859302 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814931 20 C 4.710690 4.804968 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431468 5.994565 5.374466 22 C 3.902166 4.470802 6.135976 4.769228 2.429485 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918520 5.535118 6.990651 5.288243 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155765 26 C 6.147302 6.638951 8.275040 6.577946 4.716044 27 C 5.190248 5.836570 7.009398 5.292773 4.106865 28 C 7.333149 7.781376 9.375354 7.636062 5.959615 29 C 6.548327 7.106738 8.274711 6.556246 5.488581 30 C 7.509682 7.990268 9.379756 7.630765 6.286760 31 C 8.881303 9.318984 10.677028 8.928592 7.695300 32 H 1.090549 2.804206 2.630064 2.153536 2.109215 33 H 2.846407 1.088556 3.443723 4.166257 2.623094 34 H 2.715431 1.085561 2.893357 4.193993 3.011095 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897702 2.124624 3.555822 4.884032 40 H 5.154905 5.039776 3.415740 5.647356 6.464769 41 H 5.585545 5.718327 3.413964 5.322380 6.973639 42 H 4.943568 2.859406 3.756033 6.230380 5.513557 43 H 4.933837 5.327185 7.129315 5.814308 3.485492 44 H 6.436401 4.443111 4.781298 7.211874 7.010413 45 H 6.334659 6.777501 8.535794 6.905187 4.843901 46 H 4.534673 5.273720 6.173926 4.508233 3.698186 47 H 8.271241 8.664151 10.352616 8.618345 6.853759 48 H 7.007783 7.566721 8.529100 6.864920 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742688 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408042 4.183934 6.830065 4.136324 4.805883 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884229 7.712983 1.466531 9.227951 9.081437 25 C 4.524542 4.140077 7.341899 5.119409 4.771195 26 C 9.088659 9.062317 2.503127 10.449569 10.429619 27 C 8.083598 7.493220 2.473752 9.371935 8.858370 28 C 10.279478 10.050051 3.768673 11.630496 11.427486 29 C 9.398914 8.655091 3.749946 10.668662 10.007270 30 C 10.423447 9.872586 4.258851 11.734929 11.240854 31 C 11.765855 11.086574 5.685746 13.061309 12.442731 32 H 2.761966 3.826882 4.305871 3.979019 4.792620 33 H 4.117499 4.453788 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643221 4.234827 5.203654 35 H 4.563077 3.784564 4.041443 5.579337 4.944272 36 H 3.389060 2.933427 5.317398 4.164086 3.785492 37 H 4.564713 4.566466 4.301987 5.517953 5.515592 38 H 3.951067 2.847704 4.891037 4.997438 4.156179 39 H 3.342784 1.079644 6.516411 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837101 3.391125 1.079587 42 H 3.348688 4.695145 7.058886 4.013355 5.210055 43 H 7.541535 8.249663 2.209994 8.886761 9.511146 44 H 5.392498 4.653832 8.080502 5.858779 5.166827 45 H 9.207576 9.450939 2.733346 10.575041 10.795983 46 H 7.326652 6.542194 2.658614 8.566867 7.892344 47 H 11.205725 11.074150 4.641507 12.567286 12.451737 48 H 9.739372 8.740283 4.614599 10.950936 10.054594 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761883 8.799300 0.000000 24 C 7.886272 2.532456 9.735848 0.000000 25 C 2.086434 7.654699 5.205127 8.112664 0.000000 26 C 8.909312 3.020020 11.032711 1.398886 9.209019 27 C 8.119614 3.764359 9.686111 1.398585 8.008295 28 C 9.988977 4.399601 12.127848 2.417355 10.085520 29 C 9.289094 4.943649 10.911619 2.417915 8.997920 30 C 10.165451 5.203435 12.077599 2.792527 9.993159 31 C 11.419124 6.606939 13.342017 4.219440 11.104205 32 H 4.767974 4.222395 4.826357 5.677431 5.908833 33 H 3.239565 3.778670 6.088962 4.650600 3.879576 34 H 2.642877 4.400803 5.188585 5.927327 4.126345 35 H 6.314423 4.843178 5.707564 4.821362 6.492531 36 H 5.973641 5.788565 4.300931 6.341782 6.424286 37 H 6.864325 4.693500 5.911397 5.330641 7.509962 38 H 3.744680 5.588614 5.044688 5.591315 3.222822 39 H 4.670507 7.182325 3.363508 7.316368 4.219313 40 H 4.586925 8.499826 2.156208 9.956158 5.816188 41 H 5.637991 9.353351 2.136689 9.739544 5.280768 42 H 1.077129 6.817866 4.894068 8.228486 3.142867 43 H 7.506541 1.076265 9.766451 2.938547 8.438328 44 H 3.127194 8.502535 5.730905 8.723092 1.077017 45 H 9.006379 2.722205 11.278183 2.156294 9.524927 46 H 7.535335 4.024986 8.783378 2.139035 7.321061 47 H 10.824911 5.058449 13.115068 3.397051 10.979424 48 H 9.656310 5.881783 11.060903 3.397835 9.150922 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699350 4.992735 6.805595 6.223982 7.036288 34 H 6.921595 6.437969 8.156851 7.749721 8.526908 35 H 6.170787 4.572754 7.095825 5.753425 6.921183 36 H 7.649780 6.266595 8.689789 7.495021 8.626085 37 H 6.513922 5.464351 7.587806 6.704122 7.674501 38 H 6.889917 5.285926 7.752684 6.363125 7.526833 39 H 8.694260 6.918759 9.574090 7.988487 9.264270 40 H 11.120966 10.205857 12.350390 11.529923 12.542398 41 H 11.113008 9.383740 12.036148 10.452868 11.739898 42 H 9.186296 8.616935 10.345271 9.841810 10.648098 43 H 2.911305 4.307343 4.244288 5.305648 5.283324 44 H 9.822311 8.478661 10.597183 9.359970 10.388466 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353798 3.321061 0.000000 34 H 9.896302 2.563566 1.772995 0.000000 35 H 8.156647 3.051466 4.239088 4.683859 0.000000 36 H 9.894946 2.504063 4.717410 4.515151 1.770931 37 H 8.972056 2.479232 4.892863 4.822440 1.768374 38 H 8.698488 4.021748 2.540861 3.480893 3.450643 39 H 10.410060 4.273450 4.487584 4.651951 3.447232 40 H 13.895262 4.515573 6.118433 4.701898 6.463238 41 H 12.877267 5.761171 6.552451 6.205404 5.490120 42 H 11.948006 4.685822 3.632258 2.541239 6.706202 43 H 6.616601 5.156180 4.594609 5.160997 5.901276 44 H 11.411811 6.843176 4.766499 5.174297 7.101729 45 H 4.570690 6.835720 5.863951 6.895720 6.655760 46 H 4.585743 5.542424 4.546461 5.975061 3.686256 47 H 2.666960 8.938336 7.671313 8.973354 8.122367 48 H 2.667270 8.012597 6.738385 8.308577 5.951002 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603200 2.386698 0.000000 40 H 4.987672 6.187946 5.968679 4.938585 0.000000 41 H 4.433099 6.198564 4.711739 2.494348 4.285583 42 H 6.208414 6.989261 4.556680 5.338019 4.228543 43 H 6.830617 5.666816 6.563637 8.233907 9.337643 44 H 7.101286 8.264537 3.740180 4.576372 6.584161 45 H 7.984606 6.762867 7.384485 9.194497 11.159280 46 H 5.409903 4.812792 4.422520 5.913454 9.450808 47 H 9.684512 8.516938 8.763532 10.624100 13.250557 48 H 7.715687 7.083190 6.482944 7.969860 11.868056 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392200 7.464399 0.000000 44 H 5.476645 4.155445 9.289766 0.000000 45 H 11.552515 9.163673 2.249089 10.215574 0.000000 46 H 8.370962 8.092481 4.774350 7.763983 4.281442 47 H 13.082158 11.136276 4.693239 11.498794 2.449257 48 H 10.394255 10.294774 6.323541 9.404016 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898401 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256930677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858721687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-49054.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003288 -0.000002093 2 9 0.000000392 -0.000003530 -0.000000895 3 9 0.000000161 -0.000000198 -0.000000681 4 8 -0.000000246 0.000001418 0.000000610 5 7 -0.000000590 -0.000001852 0.000003016 6 7 0.000000333 0.000000235 -0.000001413 7 7 -0.000000989 -0.000000248 0.000004014 8 7 -0.000001138 -0.000002304 0.000005150 9 7 -0.000000387 0.000005221 0.000000574 10 6 0.000000029 -0.000000346 0.000000035 11 6 0.000000490 -0.000000670 -0.000001931 12 6 -0.000000243 -0.000001893 0.000001384 13 6 0.000000075 -0.000000303 -0.000000235 14 6 0.000000697 0.000001052 -0.000003190 15 6 0.000000444 -0.000001039 -0.000001744 16 6 0.000000267 -0.000001898 -0.000000627 17 6 -0.000000092 0.000001347 0.000000081 18 6 0.000000348 -0.000000543 -0.000001300 19 6 0.000000269 -0.000001905 -0.000000807 20 6 -0.000000036 0.000001407 -0.000000082 21 6 -0.000000673 -0.000003062 0.000003677 22 6 0.000000548 -0.000002612 -0.000001662 23 6 0.000000145 -0.000000215 -0.000000553 24 6 0.000000215 0.000000590 -0.000000925 25 6 -0.000001187 -0.000000616 0.000005238 26 6 0.000000213 0.000000024 -0.000000958 27 6 0.000000004 0.000002414 -0.000000501 28 6 0.000000084 0.000001102 -0.000000594 29 6 -0.000000135 0.000003718 -0.000000089 30 6 -0.000000106 0.000003019 -0.000000153 31 6 -0.000000360 0.000004187 0.000000314 32 1 0.000000698 -0.000001933 -0.000002475 33 1 -0.000000331 -0.000001663 0.000001675 34 1 -0.000000003 -0.000003294 0.000000766 35 1 0.000000519 0.000002261 -0.000002675 36 1 0.000000725 0.000001329 -0.000003315 37 1 0.000001047 0.000000733 -0.000004560 38 1 -0.000000517 0.000001441 0.000001928 39 1 -0.000000241 0.000002590 0.000000416 40 1 0.000000432 -0.000003178 -0.000001143 41 1 -0.000000168 0.000002689 0.000000130 42 1 -0.000000514 -0.000004412 0.000003111 43 1 0.000000579 -0.000003441 -0.000001685 44 1 -0.000001531 0.000000377 0.000006314 45 1 0.000000389 -0.000001495 -0.000001314 46 1 -0.000000056 0.000003043 -0.000000462 47 1 0.000000108 0.000000587 -0.000000615 48 1 -0.000000325 0.000005156 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 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= 2.23D-11 DEPred=-1.05D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.09491422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 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D103 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.380629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570530 2.601818 2 9 0 -3.556451 -0.945742 1.733664 3 9 0 -6.924682 -0.955647 -1.506369 4 8 0 -0.782368 0.315532 -1.214395 5 7 0 -2.183175 1.986169 0.810086 6 7 0 1.563173 -1.044160 0.236814 7 7 0 -1.974612 2.727562 -0.298803 8 7 0 -3.796953 3.457345 0.804334 9 7 0 8.658693 0.774908 -1.744816 10 6 0 -1.502784 -0.184669 -0.115636 11 6 0 -0.864159 -1.546709 0.272597 12 6 0 -1.375807 0.813209 1.054982 13 6 0 -2.968341 -0.395541 -0.486549 14 6 0 -0.773677 -2.474260 -0.935796 15 6 0 0.491470 -1.365355 0.888589 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407589 -0.220047 -1.795905 18 6 0 2.655852 -0.935382 1.065366 19 6 0 -5.260859 -0.963142 0.138705 20 6 0 -4.734918 -0.405266 -2.157405 21 6 0 -3.278543 2.424604 1.443624 22 6 0 2.396174 -1.184082 2.385799 23 6 0 -5.638408 -0.773929 -1.178593 24 6 0 3.952381 -0.572937 0.483679 25 6 0 -2.967395 3.596912 -0.254047 26 6 0 5.120582 -0.540772 1.252544 27 6 0 4.028780 -0.250261 -0.875027 28 6 0 6.331265 -0.193773 0.685553 29 6 0 5.234903 0.097414 -1.453349 30 6 0 6.394912 0.127981 -0.674320 31 6 0 7.643800 0.485070 -1.264956 32 1 0 -1.519390 -1.987161 1.024909 33 1 0 -0.332458 1.112521 1.137365 34 1 0 -1.699275 0.378653 1.995712 35 1 0 -0.097712 -2.051143 -1.674384 36 1 0 -1.754216 -2.608784 -1.389376 37 1 0 -0.395100 -3.448631 -0.632398 38 1 0 -1.020619 1.253148 -1.304486 39 1 0 -2.679150 0.062803 -2.540890 40 1 0 -5.972219 -1.247802 0.898242 41 1 0 -5.068755 -0.268252 -3.174896 42 1 0 -3.646950 1.972260 2.349090 43 1 0 3.070679 -1.162197 3.224196 44 1 0 -3.088498 4.355629 -1.008797 45 1 0 5.089017 -0.794109 2.302675 46 1 0 3.126101 -0.275648 -1.466796 47 1 0 7.228939 -0.172665 1.286113 48 1 0 5.285603 0.346138 -2.503477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721172 4.673638 0.000000 4 O 4.522112 4.239976 6.279265 0.000000 5 N 4.942348 3.366746 6.041699 2.975199 0.000000 6 N 2.557715 5.334866 8.665460 3.075115 4.852490 7 N 5.854591 4.486234 6.287085 2.842119 1.350110 8 N 7.009115 4.506514 5.881882 4.799372 2.183729 9 N 9.329629 12.816794 15.680984 9.467102 11.204499 10 C 3.788364 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121588 6.343817 2.384487 3.809189 12 C 3.545008 2.882659 6.362341 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411195 2.823170 14 C 3.953957 4.148037 6.361336 2.803682 4.993016 15 C 1.743805 4.156428 7.804038 2.978353 4.288660 16 C 5.208517 1.352435 3.580241 3.719489 3.281718 17 C 6.196506 3.606473 3.604841 2.741675 3.627363 18 C 2.533882 6.248155 9.919722 4.310853 5.658340 19 C 6.518447 2.334353 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126920 4.586540 21 C 5.786248 3.394199 5.781253 4.212379 1.339189 22 C 1.710787 5.992982 10.103441 5.031239 5.788247 23 C 7.460358 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621286 11.064233 5.107904 6.655870 25 C 6.973549 4.993364 6.160700 4.057593 2.083716 26 C 4.694501 8.699792 12.364147 6.454756 7.741193 27 C 4.962212 8.051379 10.994294 4.856176 6.813928 28 C 6.065377 9.971505 13.457530 7.380581 8.789957 29 C 6.276754 9.409205 12.205215 6.025963 7.982382 30 C 6.749415 10.294702 13.389479 7.200014 8.901680 31 C 8.172471 11.682661 14.641537 8.428025 10.155222 32 H 2.789559 2.395101 6.057110 3.295463 4.034118 33 H 3.240590 3.871195 7.397572 2.523566 2.072565 34 H 3.183495 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979918 6.916348 2.506291 5.178961 36 H 4.821516 3.970786 5.429574 3.086540 5.112263 37 H 3.909501 4.675130 7.043738 3.828527 5.900425 38 H 5.132745 4.527241 6.306940 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895428 40 H 6.936096 2.573928 2.602825 5.817371 4.982288 41 H 8.297625 5.180735 2.588621 4.749471 5.411937 42 H 5.647365 2.983567 5.846429 4.863024 2.123997 43 H 2.443171 6.796131 11.060206 6.060590 6.583549 44 H 7.927256 5.987036 6.570658 4.656489 3.121264 45 H 4.424296 8.665500 12.604122 6.933560 7.927329 46 H 4.889411 7.439655 10.073838 3.960976 6.203903 47 H 6.763423 10.822319 14.447699 8.406659 9.668250 48 H 7.096961 9.889602 12.319900 6.203462 8.333789 6 7 8 9 10 6 N 0.000000 7 N 5.198913 0.000000 8 N 7.022576 2.251759 0.000000 9 N 7.588299 10.907383 12.993720 0.000000 10 C 3.203598 2.955886 4.401570 10.335891 0.000000 11 C 2.479068 4.452977 5.824481 10.007227 1.553615 12 C 3.571669 2.419928 3.593915 10.417847 1.543447 13 C 4.634499 3.282761 4.147011 11.753345 1.526402 14 C 2.980112 5.376519 6.881292 10.009057 2.538993 15 C 1.294806 4.923762 6.454154 8.844155 2.525775 16 C 5.503387 4.073994 4.243041 12.870082 2.558148 17 C 5.433193 3.603212 4.520626 12.107342 2.540244 18 C 1.375602 6.059647 7.810434 6.845168 4.387778 19 C 6.825218 4.961061 4.703912 14.153530 3.846275 20 C 6.768044 4.570372 4.956959 13.451835 3.829383 21 C 6.077082 2.197288 1.320604 12.465362 3.520357 22 C 2.309027 6.450723 7.899285 7.753629 4.738974 23 C 7.344329 5.143722 5.022613 14.391894 4.310510 24 C 2.447715 6.828969 8.740604 5.378871 5.501705 25 C 6.504347 1.320374 1.351967 12.056202 4.057658 26 C 3.733667 7.964325 9.783060 4.820105 6.772570 27 C 2.818809 6.726083 8.820924 4.821162 5.583832 28 C 4.864075 8.859501 10.766873 3.501709 7.874916 29 C 4.200172 7.760655 9.897509 3.502326 6.874989 30 C 5.054679 8.771988 10.823363 2.586346 7.923602 31 C 6.447316 9.923511 12.000300 1.159432 9.242807 32 H 3.318514 4.918135 5.905810 10.903842 2.133095 33 H 3.009266 2.714334 4.196646 9.447844 2.149971 34 H 3.970099 3.295146 3.911263 11.019804 2.194021 35 H 2.724928 5.315167 7.083210 9.201422 2.808496 36 H 4.012183 5.451102 6.766318 10.954652 2.749903 37 H 3.220534 6.383691 7.831303 10.052210 3.485320 38 H 3.785394 2.023709 4.124758 9.701118 1.926957 39 H 5.190212 3.553064 4.895193 11.388042 2.706831 40 H 7.567106 5.763446 5.184498 15.004690 4.704684 41 H 7.498284 5.178854 5.597484 13.841103 4.699171 42 H 6.380116 3.221573 2.148080 13.023923 3.914672 43 H 3.348277 7.279884 8.623240 7.724595 5.746878 44 H 7.235144 2.096529 2.143890 12.302837 4.891475 45 H 4.094128 8.310518 9.963952 5.620195 7.047800 46 H 2.436317 6.033304 8.186693 5.638310 4.822913 47 H 5.827645 9.778989 11.618062 3.482617 8.843531 48 H 4.826863 7.952515 10.154508 3.483841 7.215659 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844050 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859302 4.258459 2.213747 19 C 4.437279 4.369051 2.443102 4.855185 5.814928 20 C 4.710688 4.804970 2.431594 4.632979 6.124948 21 C 4.792899 2.523497 3.431473 5.994569 5.374463 22 C 3.902165 4.470804 6.135976 4.769226 2.429484 23 C 5.049416 5.067310 2.784127 5.159039 6.496033 24 C 4.918521 5.535104 6.990651 5.288248 3.573482 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147303 6.638929 8.275036 6.577956 4.716045 27 C 5.190248 5.836563 7.009403 5.292775 4.106865 28 C 7.333150 7.781353 9.375351 7.636072 5.959616 29 C 6.548328 7.106728 8.274716 6.556250 5.488581 30 C 7.509684 7.990250 9.379757 7.630773 6.286760 31 C 8.881304 9.318964 10.677028 8.928600 7.695300 32 H 1.090549 2.804209 2.630061 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166253 2.623092 34 H 2.715430 1.085561 2.893358 4.193994 3.011088 35 H 2.152355 4.157821 3.520296 1.086954 2.717770 36 H 2.163876 4.222335 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753729 3.735311 39 H 3.714893 3.897704 2.124624 3.555817 4.884034 40 H 5.154906 5.039775 3.415740 5.647365 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756040 6.230386 5.513552 43 H 4.933836 5.327191 7.129317 5.814303 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010414 45 H 6.334661 6.777475 8.535786 6.905200 4.843903 46 H 4.534673 5.273723 6.173936 4.508229 3.698185 47 H 8.271243 8.664123 10.352610 8.618358 6.853760 48 H 7.007784 7.566715 8.529108 6.864921 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742692 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408044 4.183943 6.830053 4.136329 4.805893 22 C 6.629356 7.218011 1.368512 7.983007 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884225 7.712988 1.466531 9.227949 9.081442 25 C 4.524539 4.140081 7.341896 5.119406 4.771198 26 C 9.088651 9.062318 2.503127 10.449562 10.429621 27 C 8.083600 7.493232 2.473752 9.371939 8.858382 28 C 10.279470 10.050055 3.768673 11.630490 11.427491 29 C 9.398915 8.655103 3.749947 10.668666 10.007283 30 C 10.423444 9.872593 4.258851 11.734928 11.240863 31 C 11.765852 11.086582 5.685746 13.061309 12.442741 32 H 2.761964 3.826876 4.305870 3.979015 4.792613 33 H 4.117499 4.453790 3.623408 5.440113 5.704458 34 H 2.948088 4.201563 4.643206 4.234828 5.203656 35 H 4.563085 3.784570 4.041445 5.579348 4.944279 36 H 3.389071 2.933424 5.317400 4.164098 3.785492 37 H 4.564718 4.566464 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891043 4.997437 4.156179 39 H 3.342784 1.079644 6.516418 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837106 3.391125 1.079587 42 H 3.348694 4.695155 7.058870 4.013364 5.210067 43 H 7.541530 8.249668 2.209994 8.886754 9.511147 44 H 5.392494 4.653834 8.080502 5.858775 5.166829 45 H 9.207564 9.450937 2.733346 10.575030 10.795981 46 H 7.326659 6.542210 2.658614 8.566877 7.892361 47 H 11.205715 11.074151 4.641507 12.567277 12.451739 48 H 9.739377 8.740298 4.614599 10.950945 10.054611 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761891 8.799297 0.000000 24 C 7.886254 2.532456 9.735850 0.000000 25 C 2.086434 7.654708 5.205127 8.112655 0.000000 26 C 8.909280 3.020018 11.032709 1.398887 9.208996 27 C 8.119607 3.764360 9.686120 1.398585 8.008297 28 C 9.988942 4.399600 12.127848 2.417355 10.085495 29 C 9.289081 4.943649 10.911628 2.417915 8.997916 30 C 10.165426 5.203435 12.077604 2.792527 9.993142 31 C 11.419096 6.606939 13.342023 4.219440 11.104186 32 H 4.767977 4.222392 4.826351 5.677432 5.908833 33 H 3.239564 3.778678 6.088963 4.650582 3.879577 34 H 2.642877 4.400797 5.188586 5.927308 4.126346 35 H 6.314426 4.843176 5.707574 4.821367 6.492531 36 H 5.973647 5.788563 4.300939 6.341786 6.424285 37 H 6.864328 4.693496 5.911399 5.330650 7.509961 38 H 3.744681 5.588628 5.044687 5.591319 3.222822 39 H 4.670517 7.182332 3.363508 7.316377 4.219319 40 H 4.586927 8.499817 2.156208 9.956153 5.816184 41 H 5.638002 9.353354 2.136689 9.739553 5.280773 42 H 1.077129 6.817858 4.894079 8.228464 3.142867 43 H 7.506543 1.076265 9.766448 2.938547 8.438342 44 H 3.127194 8.502547 5.730903 8.723086 1.077017 45 H 9.006339 2.722203 11.278177 2.156294 9.524897 46 H 7.535341 4.024988 8.783392 2.139035 7.321077 47 H 10.824869 5.058447 13.115065 3.397051 10.979391 48 H 9.656305 5.881784 11.060917 3.397835 9.150925 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116271 8.060036 7.490506 8.366443 33 H 5.699323 4.992724 6.805567 6.223966 7.036265 34 H 6.921567 6.437958 8.156823 7.749706 8.526885 35 H 6.170796 4.572755 7.095835 5.753429 6.921190 36 H 7.649789 6.266596 8.689799 7.495024 8.626092 37 H 6.513939 5.464353 7.587824 6.704128 7.674514 38 H 6.889913 5.285935 7.752679 6.363131 7.526832 39 H 8.694266 6.918774 9.574097 7.988503 9.264282 40 H 11.120956 10.205859 12.350382 11.529925 12.542394 41 H 11.113014 9.383755 12.036156 10.452885 11.739912 42 H 9.186259 8.616923 10.345232 9.841794 10.648068 43 H 2.911302 4.307344 4.244286 5.305649 5.283324 44 H 9.822291 8.478666 10.597161 9.359970 10.388453 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353773 3.321066 0.000000 34 H 9.896278 2.563570 1.772995 0.000000 35 H 8.156655 3.051466 4.239081 4.683857 0.000000 36 H 9.894954 2.504063 4.717407 4.515155 1.770931 37 H 8.972070 2.479231 4.892861 4.822441 1.768374 38 H 8.698486 4.021748 2.540862 3.480893 3.450641 39 H 10.410072 4.273443 4.487586 4.651953 3.447234 40 H 13.895260 4.515571 6.118432 4.701898 6.463250 41 H 12.877283 5.761163 6.552453 6.205406 5.490127 42 H 11.947974 4.685827 3.632256 2.541239 6.706206 43 H 6.616600 5.156177 4.594621 5.160994 5.901273 44 H 11.411795 6.843175 4.766500 5.174297 7.101728 45 H 4.570689 6.835722 5.863921 6.895688 6.655771 46 H 4.585742 5.542423 4.546460 5.975059 3.686251 47 H 2.666960 8.938338 7.671281 8.973321 8.122379 48 H 2.667270 8.012597 6.738374 8.308567 5.951002 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931907 4.790585 0.000000 39 H 3.052682 4.603194 2.386700 0.000000 40 H 4.987687 6.187953 5.968677 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338030 4.228550 43 H 6.830613 5.666809 6.563655 8.233916 9.337633 44 H 7.101282 8.264535 3.740180 4.576377 6.584155 45 H 7.984618 6.762889 7.384478 9.194500 11.159266 46 H 5.409899 4.812785 4.422539 5.913473 9.450816 47 H 9.684523 8.516960 8.763524 10.624105 13.250545 48 H 7.715687 7.083191 6.482953 7.969878 11.868062 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464394 0.000000 44 H 5.476649 4.155445 9.289785 0.000000 45 H 11.552516 9.163627 2.249084 10.215547 0.000000 46 H 8.370981 8.092484 4.774353 7.764002 4.281442 47 H 13.082164 11.136229 4.693236 11.498764 2.449257 48 H 10.394277 10.294765 6.323543 9.404024 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898400 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257086964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8858878061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1581 754. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003312 -0.000002072 2 9 0.000000415 -0.000003549 -0.000000892 3 9 0.000000164 -0.000000196 -0.000000694 4 8 -0.000000187 0.000001389 0.000000647 5 7 -0.000000578 -0.000001783 0.000002963 6 7 0.000000296 0.000000145 -0.000001403 7 7 -0.000000942 -0.000000166 0.000004083 8 7 -0.000001121 -0.000002310 0.000005107 9 7 -0.000000340 0.000005216 0.000000561 10 6 -0.000000036 -0.000000307 -0.000000010 11 6 0.000000520 -0.000000668 -0.000001918 12 6 -0.000000210 -0.000001912 0.000001293 13 6 0.000000059 -0.000000309 -0.000000229 14 6 0.000000711 0.000001044 -0.000003212 15 6 0.000000428 -0.000001085 -0.000001763 16 6 0.000000289 -0.000001881 -0.000000678 17 6 -0.000000086 0.000001353 0.000000098 18 6 0.000000413 -0.000000625 -0.000001321 19 6 0.000000264 -0.000001923 -0.000000805 20 6 -0.000000040 0.000001416 -0.000000081 21 6 -0.000000778 -0.000003061 0.000003656 22 6 0.000000493 -0.000002428 -0.000001666 23 6 0.000000147 -0.000000232 -0.000000528 24 6 0.000000162 0.000000614 -0.000000929 25 6 -0.000001189 -0.000000707 0.000005282 26 6 0.000000278 -0.000000042 -0.000000964 27 6 -0.000000002 0.000002525 -0.000000506 28 6 0.000000103 0.000001134 -0.000000715 29 6 -0.000000051 0.000003711 -0.000000039 30 6 -0.000000031 0.000003014 -0.000000149 31 6 -0.000000538 0.000004154 0.000000371 32 1 0.000000700 -0.000001907 -0.000002487 33 1 -0.000000304 -0.000001685 0.000001689 34 1 -0.000000031 -0.000003278 0.000000803 35 1 0.000000512 0.000002247 -0.000002654 36 1 0.000000718 0.000001326 -0.000003312 37 1 0.000001046 0.000000729 -0.000004560 38 1 -0.000000544 0.000001459 0.000001920 39 1 -0.000000237 0.000002617 0.000000419 40 1 0.000000435 -0.000003186 -0.000001151 41 1 -0.000000169 0.000002698 0.000000133 42 1 -0.000000531 -0.000004426 0.000003135 43 1 0.000000571 -0.000003413 -0.000001663 44 1 -0.000001518 0.000000363 0.000006347 45 1 0.000000384 -0.000001518 -0.000001299 46 1 -0.000000057 0.000003042 -0.000000456 47 1 0.000000087 0.000000557 -0.000000615 48 1 -0.000000342 0.000005155 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000001891 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 0.000000035 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.00D-11 DEPred=-5.38D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.57141711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88444 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 -0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00001 -0.00001 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-0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000034 0.000004 NO Predicted change in Energy=-1.576388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743672 -1.570483 2.601839 2 9 0 -3.556462 -0.945755 1.733658 3 9 0 -6.924665 -0.955671 -1.506405 4 8 0 -0.782362 0.315546 -1.214372 5 7 0 -2.183198 1.986174 0.810094 6 7 0 1.563177 -1.044153 0.236825 7 7 0 -1.974619 2.727574 -0.298788 8 7 0 -3.796991 3.457333 0.804315 9 7 0 8.658697 0.774864 -1.744850 10 6 0 -1.502785 -0.184660 -0.115620 11 6 0 -0.864155 -1.546697 0.272617 12 6 0 -1.375826 0.813218 1.054999 13 6 0 -2.968337 -0.395540 -0.486547 14 6 0 -0.773670 -2.474251 -0.935773 15 6 0 0.491475 -1.365334 0.888606 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407575 -0.220043 -1.795906 18 6 0 2.655859 -0.935366 1.065374 19 6 0 -5.260856 -0.963162 0.138684 20 6 0 -4.734899 -0.405270 -2.157419 21 6 0 -3.278583 2.424595 1.443611 22 6 0 2.396182 -1.184043 2.385810 23 6 0 -5.638395 -0.773946 -1.178616 24 6 0 3.952387 -0.572935 0.483677 25 6 0 -2.967412 3.596913 -0.254048 26 6 0 5.120601 -0.540820 1.252526 27 6 0 4.028773 -0.250222 -0.875021 28 6 0 6.331283 -0.193834 0.685527 29 6 0 5.234896 0.097442 -1.453350 30 6 0 6.394916 0.127959 -0.674338 31 6 0 7.643804 0.485036 -1.264982 32 1 0 -1.519383 -1.987148 1.024931 33 1 0 -0.332479 1.112536 1.137394 34 1 0 -1.699302 0.378661 1.995725 35 1 0 -0.097710 -2.051132 -1.674365 36 1 0 -1.754209 -2.608784 -1.389350 37 1 0 -0.395085 -3.448618 -0.632372 38 1 0 -1.020614 1.253162 -1.304464 39 1 0 -2.679131 0.062817 -2.540883 40 1 0 -5.972220 -1.247832 0.898214 41 1 0 -5.068729 -0.268254 -3.174912 42 1 0 -3.647004 1.972243 2.349068 43 1 0 3.070688 -1.162143 3.224207 44 1 0 -3.088508 4.355633 -1.008797 45 1 0 5.089045 -0.794192 2.302649 46 1 0 3.126084 -0.275571 -1.466776 47 1 0 7.228967 -0.172766 1.286072 48 1 0 5.285585 0.346196 -2.503472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431160 0.000000 3 F 8.721184 4.673638 0.000000 4 O 4.522096 4.239976 6.279265 0.000000 5 N 4.942340 3.366754 6.041699 2.975198 0.000000 6 N 2.557715 5.334876 8.665457 3.075111 4.852509 7 N 5.854574 4.486247 6.287097 2.842121 1.350111 8 N 7.009112 4.506519 5.881869 4.799366 2.183729 9 N 9.329629 12.816812 15.680969 9.467099 11.204539 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121585 6.343817 2.384487 3.809190 12 C 3.544999 2.882662 6.362340 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823169 14 C 3.953963 4.148023 6.361324 2.803687 4.993016 15 C 1.743805 4.156436 7.804040 2.978345 4.288665 16 C 5.208528 1.352435 3.580241 3.719489 3.281722 17 C 6.196507 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248171 9.919722 4.310845 5.658359 19 C 6.518460 2.334353 2.339794 4.850028 4.315247 20 C 7.350034 4.101380 2.349859 4.126920 4.586536 21 C 5.786249 3.394201 5.781237 4.212373 1.339189 22 C 1.710787 5.993001 10.103449 5.031225 5.788253 23 C 7.460368 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621303 11.064230 5.107897 6.655899 25 C 6.973537 4.993374 6.160703 4.057590 2.083716 26 C 4.694503 8.699821 12.364151 6.454759 7.741248 27 C 4.962210 8.051383 10.994277 4.856158 6.813932 28 C 6.065378 9.971533 13.457530 7.380584 8.790013 29 C 6.276753 9.409211 12.205195 6.025949 7.982393 30 C 6.749415 10.294719 13.389468 7.200010 8.901716 31 C 8.172471 11.682678 14.641523 8.428022 10.155260 32 H 2.789564 2.395097 6.057118 3.295464 4.034116 33 H 3.240570 3.871196 7.397572 2.523567 2.072565 34 H 3.183498 2.296040 6.430379 3.339085 2.055231 35 H 4.384617 4.979905 6.916326 2.506294 5.178961 36 H 4.821521 3.970763 5.429558 3.086553 5.112262 37 H 3.909511 4.675118 7.043730 3.828530 5.900425 38 H 5.132726 4.527244 6.306943 0.971598 2.521956 39 H 6.389902 4.478686 4.486872 2.328355 3.895421 40 H 6.936112 2.573928 2.602825 5.817371 4.982294 41 H 8.297629 5.180735 2.588621 4.749471 5.411931 42 H 5.647375 2.983562 5.846402 4.863017 2.123997 43 H 2.443171 6.796152 11.060217 6.060573 6.583552 44 H 7.927240 5.987049 6.570667 4.656487 3.121264 45 H 4.424298 8.665537 12.604134 6.933569 7.927400 46 H 4.889408 7.439648 10.073811 3.960944 6.203878 47 H 6.763424 10.822354 14.447705 8.406668 9.668321 48 H 7.096959 9.889601 12.319870 6.203442 8.333784 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022594 2.251759 0.000000 9 N 7.588297 10.907410 12.993769 0.000000 10 C 3.203603 2.955890 4.401565 10.335898 0.000000 11 C 2.479067 4.452980 5.824478 10.007224 1.553616 12 C 3.571691 2.419928 3.593915 10.417883 1.543447 13 C 4.634500 3.282769 4.147002 11.753344 1.526401 14 C 2.980104 5.376524 6.881283 10.009041 2.538993 15 C 1.294806 4.923761 6.454159 8.844154 2.525774 16 C 5.503391 4.074006 4.243038 12.870087 2.558147 17 C 5.433188 3.603217 4.520607 12.107327 2.540244 18 C 1.375602 6.059653 7.810456 6.845167 4.387781 19 C 6.825219 4.961075 4.703907 14.153529 3.846275 20 C 6.768038 4.570379 4.956938 13.451816 3.829383 21 C 6.077104 2.197288 1.320604 12.465415 3.520351 22 C 2.309027 6.450715 7.899297 7.753629 4.738973 23 C 7.344327 5.143734 5.022600 14.391883 4.310510 24 C 2.447714 6.828984 8.740636 5.378871 5.501710 25 C 6.504359 1.320374 1.351967 12.056237 4.057657 26 C 3.733665 7.964366 9.783126 4.820105 6.772585 27 C 2.818810 6.726072 8.820925 4.821161 5.583827 28 C 4.864073 8.859544 10.766943 3.501709 7.874931 29 C 4.200172 7.760652 9.897519 3.502326 6.874987 30 C 5.054678 8.772011 10.823406 2.586346 7.923609 31 C 6.447314 9.923536 12.000346 1.159432 9.242814 32 H 3.318513 4.918138 5.905806 10.903839 2.133096 33 H 3.009294 2.714330 4.196648 9.447889 2.149971 34 H 3.970126 3.295145 3.911263 11.019847 2.194021 35 H 2.724921 5.315171 7.083200 9.201406 2.808494 36 H 4.012177 5.451112 6.766306 10.954636 2.749905 37 H 3.220519 6.383695 7.831296 10.052182 3.485320 38 H 3.785394 2.023710 4.124753 9.701123 1.926958 39 H 5.190205 3.553064 4.895171 11.388022 2.706831 40 H 7.567109 5.763461 5.184498 15.004694 4.704684 41 H 7.498276 5.178859 5.597460 13.841076 4.699171 42 H 6.380142 3.221573 2.148080 13.023984 3.914664 43 H 3.348277 7.279871 8.623251 7.724595 5.746875 44 H 7.235153 2.096529 2.143890 12.302865 4.891476 45 H 4.094124 8.310576 9.964041 5.620195 7.047821 46 H 2.436319 6.033263 8.186660 5.638310 4.822895 47 H 5.827642 9.779047 11.618152 3.482617 8.843550 48 H 4.826864 7.952494 10.154497 3.483841 7.215650 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890144 3.056044 0.000000 15 C 1.500022 2.874124 3.847317 2.481662 0.000000 16 C 3.167166 3.064837 1.389899 3.844037 4.482841 17 C 3.536635 3.650108 1.392175 3.571938 4.870410 18 C 3.659601 4.394558 5.859305 4.258453 2.213747 19 C 4.437277 4.369052 2.443102 4.855171 5.814932 20 C 4.710689 4.804967 2.431594 4.632973 6.124947 21 C 4.792895 2.523497 3.431461 5.994560 5.374470 22 C 3.902166 4.470812 6.135979 4.769226 2.429485 23 C 5.049416 5.067309 2.784126 5.159027 6.496034 24 C 4.918519 5.535132 6.990653 5.288237 3.573482 25 C 5.581916 3.463482 3.999217 6.491246 6.155766 26 C 6.147301 6.638976 8.275047 6.577936 4.716043 27 C 5.190247 5.836572 7.009393 5.292774 4.106864 28 C 7.333148 7.781400 9.375360 7.636051 5.959615 29 C 6.548326 7.106743 8.274707 6.556245 5.488580 30 C 7.509681 7.990283 9.379757 7.630758 6.286759 31 C 8.881301 9.318999 10.677027 8.928584 7.695298 32 H 1.090549 2.804205 2.630067 2.153536 2.109215 33 H 2.846408 1.088555 3.443723 4.166259 2.623097 34 H 2.715432 1.085561 2.893357 4.193994 3.011102 35 H 2.152355 4.157825 3.520284 1.086954 2.717771 36 H 2.163876 4.222335 2.680971 1.088709 3.431959 37 H 2.157855 4.687464 3.995520 1.088472 2.727533 38 H 3.217277 2.426271 2.679707 3.753734 3.735303 39 H 3.714897 3.897701 2.124624 3.555822 4.884031 40 H 5.154903 5.039777 3.415740 5.647348 6.464771 41 H 5.585545 5.718326 3.413964 5.322376 6.973638 42 H 4.943565 2.859406 3.756022 6.230373 5.513564 43 H 4.933837 5.327195 7.129320 5.814305 3.485492 44 H 6.436401 4.443110 4.781300 7.211873 7.010412 45 H 6.334657 6.777534 8.535804 6.905172 4.843901 46 H 4.534673 5.273709 6.173914 4.508241 3.698185 47 H 8.271239 8.664181 10.352624 8.618331 6.853758 48 H 7.007782 7.566718 8.529091 6.864923 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616378 6.742688 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080266 2.420736 0.000000 21 C 3.408037 4.183924 6.830081 4.136319 4.805872 22 C 6.629367 7.218009 1.368512 7.983019 8.491157 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884233 7.712981 1.466531 9.227954 9.081434 25 C 4.524546 4.140074 7.341907 5.119414 4.771194 26 C 9.088669 9.062319 2.503127 10.449577 10.429620 27 C 8.083595 7.493212 2.473752 9.371931 8.858360 28 C 10.279487 10.050052 3.768673 11.630502 11.427486 29 C 9.398911 8.655082 3.749946 10.668657 10.007259 30 C 10.423450 9.872581 4.258851 11.734930 11.240848 31 C 11.765857 11.086568 5.685745 13.061309 12.442724 32 H 2.761967 3.826886 4.305871 3.979020 4.792623 33 H 4.117499 4.453788 3.623431 5.440114 5.704457 34 H 2.948088 4.201560 4.643237 4.234826 5.203653 35 H 4.563069 3.784557 4.041440 5.579328 4.944263 36 H 3.389051 2.933427 5.317395 4.164076 3.785488 37 H 4.564709 4.566466 4.301980 5.517948 5.515590 38 H 3.951069 2.847706 4.891037 4.997441 4.156181 39 H 3.342784 1.079644 6.516408 3.859794 2.142973 40 H 2.146600 3.859021 8.635353 1.078871 3.402612 41 H 3.828561 2.159493 8.837098 3.391125 1.079587 42 H 3.348678 4.695131 7.058906 4.013343 5.210039 43 H 7.541543 8.249665 2.209993 8.886769 9.511148 44 H 5.392504 4.653832 8.080507 5.858787 5.166830 45 H 9.207589 9.450945 2.733345 10.575053 10.795988 46 H 7.326643 6.542180 2.658613 8.566858 7.892330 47 H 11.205737 11.074153 4.641507 12.567295 12.451739 48 H 9.739365 8.740269 4.614599 10.950928 10.054579 21 22 23 24 25 21 C 0.000000 22 C 6.790653 0.000000 23 C 4.761875 8.799304 0.000000 24 C 7.886291 2.532457 9.735848 0.000000 25 C 2.086434 7.654707 5.205130 8.112675 0.000000 26 C 8.909349 3.020021 11.032715 1.398886 9.209047 27 C 8.119616 3.764358 9.686104 1.398585 8.008287 28 C 9.989013 4.399602 12.127850 2.417355 10.085548 29 C 9.289098 4.943648 10.911611 2.417915 8.997915 30 C 10.165473 5.203435 12.077596 2.792526 9.993172 31 C 11.419146 6.606939 13.342013 4.219440 11.104218 32 H 4.767972 4.222395 4.826359 5.677431 5.908833 33 H 3.239567 3.778679 6.088962 4.650617 3.879576 34 H 2.642878 4.400818 5.188584 5.927345 4.126346 35 H 6.314417 4.843177 5.707554 4.821358 6.492527 36 H 5.973633 5.788563 4.300924 6.341778 6.424285 37 H 6.864321 4.693495 5.911393 5.330631 7.509960 38 H 3.744676 5.588613 5.044690 5.591317 3.222819 39 H 4.670496 7.182324 3.363508 7.316364 4.219307 40 H 4.586922 8.499834 2.156208 9.956162 5.816195 41 H 5.637979 9.353352 2.136689 9.739540 5.280765 42 H 1.077129 6.817888 4.894052 8.228509 3.142867 43 H 7.506561 1.076265 9.766457 2.938547 8.438337 44 H 3.127194 8.502540 5.730911 8.723099 1.077017 45 H 9.006428 2.722207 11.278191 2.156294 9.524968 46 H 7.535318 4.024985 8.783366 2.139035 7.321034 47 H 10.824958 5.058450 13.115073 3.397051 10.979463 48 H 9.656303 5.881782 11.060891 3.397835 9.150903 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447151 1.426914 32 H 6.799489 6.116271 8.060032 7.490505 8.366441 33 H 5.699379 4.992739 6.805623 6.223989 7.036307 34 H 6.921623 6.437975 8.156878 7.749729 8.526926 35 H 6.170778 4.572755 7.095815 5.753425 6.921176 36 H 7.649770 6.266596 8.689780 7.495020 8.626079 37 H 6.513902 5.464351 7.587786 6.704120 7.674489 38 H 6.889927 5.285916 7.752693 6.363117 7.526835 39 H 8.694260 6.918748 9.574088 7.988476 9.264263 40 H 11.120975 10.205854 12.350398 11.529921 12.542400 41 H 11.113007 9.383729 12.036145 10.452855 11.739890 42 H 9.186337 8.616941 10.345312 9.841820 10.648124 43 H 2.911307 4.307342 4.244290 5.305647 5.283324 44 H 9.822337 8.478649 10.597209 9.359960 10.388475 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763165 0.000000 33 H 8.353817 3.321059 0.000000 34 H 9.896320 2.563565 1.772995 0.000000 35 H 8.156640 3.051466 4.239092 4.683861 0.000000 36 H 9.894939 2.504062 4.717411 4.515149 1.770931 37 H 8.972043 2.479232 4.892864 4.822441 1.768374 38 H 8.698489 4.021748 2.540861 3.480893 3.450643 39 H 10.410052 4.273453 4.487584 4.651950 3.447227 40 H 13.895264 4.515574 6.118433 4.701897 6.463229 41 H 12.877257 5.761174 6.552451 6.205402 5.490112 42 H 11.948033 4.685819 3.632262 2.541240 6.706195 43 H 6.616601 5.156180 4.594617 5.161012 5.901275 44 H 11.411821 6.843177 4.766498 5.174297 7.101724 45 H 4.570690 6.835717 5.863989 6.895756 6.655747 46 H 4.585742 5.542424 4.546450 5.975056 3.686266 47 H 2.666959 8.938334 7.671348 8.973387 8.122355 48 H 2.667270 8.012597 6.738384 8.308578 5.951005 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931919 4.790587 0.000000 39 H 3.052697 4.603201 2.386699 0.000000 40 H 4.987661 6.187940 5.968681 4.938585 0.000000 41 H 4.433098 6.198562 4.711741 2.494348 4.285583 42 H 6.208402 6.989256 4.556676 5.338006 4.228533 43 H 6.830615 5.666811 6.563635 8.233906 9.337654 44 H 7.101286 8.264536 3.740177 4.576368 6.584171 45 H 7.984593 6.762840 7.384502 9.194500 11.159293 46 H 5.409911 4.812805 4.422497 5.913438 9.450800 47 H 9.684499 8.516913 8.763547 10.624100 13.250568 48 H 7.715690 7.083194 6.482928 7.969844 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128252 0.000000 43 H 10.392202 7.464425 0.000000 44 H 5.476646 4.155445 9.289772 0.000000 45 H 11.552517 9.163727 2.249094 10.215613 0.000000 46 H 8.370946 8.092470 4.774348 7.763952 4.281442 47 H 13.082157 11.136327 4.693242 11.498831 2.449258 48 H 10.394238 10.294772 6.323540 9.403992 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898400 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253821731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855612732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000639 -0.000003329 -0.000002070 2 9 0.000000355 -0.000003525 -0.000000941 3 9 0.000000207 -0.000000195 -0.000000661 4 8 -0.000000258 0.000001439 0.000000662 5 7 -0.000000608 -0.000001853 0.000002988 6 7 0.000000380 0.000000228 -0.000001392 7 7 -0.000000954 -0.000000307 0.000003893 8 7 -0.000001036 -0.000002385 0.000005130 9 7 -0.000000440 0.000005208 0.000000598 10 6 0.000000108 -0.000000363 -0.000000095 11 6 0.000000434 -0.000000539 -0.000001904 12 6 -0.000000239 -0.000001863 0.000001359 13 6 0.000000034 -0.000000286 -0.000000151 14 6 0.000000719 0.000000966 -0.000003224 15 6 0.000000561 -0.000001115 -0.000001764 16 6 0.000000181 -0.000001932 -0.000000534 17 6 -0.000000103 0.000001340 0.000000037 18 6 0.000000254 -0.000000574 -0.000001342 19 6 0.000000363 -0.000001886 -0.000000808 20 6 -0.000000091 0.000001399 -0.000000073 21 6 -0.000000742 -0.000003008 0.000003804 22 6 0.000000574 -0.000002569 -0.000001666 23 6 0.000000106 -0.000000208 -0.000000588 24 6 0.000000206 0.000000631 -0.000000897 25 6 -0.000001249 -0.000000563 0.000005318 26 6 0.000000202 -0.000000080 -0.000000962 27 6 -0.000000016 0.000002515 -0.000000516 28 6 0.000000041 0.000001129 -0.000000482 29 6 -0.000000237 0.000003650 -0.000000123 30 6 -0.000000136 0.000003014 -0.000000177 31 6 -0.000000162 0.000004243 0.000000229 32 1 0.000000671 -0.000001906 -0.000002460 33 1 -0.000000314 -0.000001643 0.000001694 34 1 -0.000000004 -0.000003343 0.000000770 35 1 0.000000529 0.000002273 -0.000002670 36 1 0.000000718 0.000001332 -0.000003311 37 1 0.000001047 0.000000743 -0.000004556 38 1 -0.000000522 0.000001429 0.000001948 39 1 -0.000000222 0.000002595 0.000000406 40 1 0.000000434 -0.000003175 -0.000001156 41 1 -0.000000162 0.000002696 0.000000125 42 1 -0.000000493 -0.000004415 0.000003071 43 1 0.000000572 -0.000003410 -0.000001679 44 1 -0.000001517 0.000000365 0.000006312 45 1 0.000000387 -0.000001474 -0.000001312 46 1 -0.000000036 0.000003000 -0.000000461 47 1 0.000000134 0.000000613 -0.000000595 48 1 -0.000000315 0.000005139 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006312 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000037 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.18D-11 DEPred=-1.58D-11 R=-7.50D-01 Trust test=-7.50D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.13092545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -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 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.871023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570523 2.601818 2 9 0 -3.556453 -0.945747 1.733662 3 9 0 -6.924681 -0.955647 -1.506374 4 8 0 -0.782368 0.315537 -1.214392 5 7 0 -2.183179 1.986167 0.810090 6 7 0 1.563174 -1.044160 0.236812 7 7 0 -1.974617 2.727563 -0.298798 8 7 0 -3.796957 3.457343 0.804342 9 7 0 8.658698 0.774897 -1.744819 10 6 0 -1.502785 -0.184667 -0.115635 11 6 0 -0.864158 -1.546708 0.272596 12 6 0 -1.375810 0.813208 1.054985 13 6 0 -2.968342 -0.395540 -0.486549 14 6 0 -0.773676 -2.474256 -0.935799 15 6 0 0.491471 -1.365353 0.888587 16 6 0 -3.929329 -0.768450 0.445791 17 6 0 -3.407589 -0.220043 -1.795905 18 6 0 2.655853 -0.935379 1.065365 19 6 0 -5.260859 -0.963145 0.138701 20 6 0 -4.734917 -0.405262 -2.157407 21 6 0 -3.278546 2.424601 1.443630 22 6 0 2.396174 -1.184075 2.385798 23 6 0 -5.638408 -0.773929 -1.178597 24 6 0 3.952382 -0.572936 0.483678 25 6 0 -2.967400 3.596911 -0.254040 26 6 0 5.120581 -0.540760 1.252546 27 6 0 4.028785 -0.250274 -0.875032 28 6 0 6.331264 -0.193765 0.685555 29 6 0 5.234908 0.097398 -1.453354 30 6 0 6.394915 0.127975 -0.674322 31 6 0 7.643803 0.485061 -1.264958 32 1 0 -1.519388 -1.987161 1.024907 33 1 0 -0.332461 1.112521 1.137369 34 1 0 -1.699278 0.378650 1.995713 35 1 0 -0.097711 -2.051138 -1.674386 36 1 0 -1.754214 -2.608781 -1.389379 37 1 0 -0.395098 -3.448628 -0.632402 38 1 0 -1.020620 1.253153 -1.304481 39 1 0 -2.679149 0.062810 -2.540889 40 1 0 -5.972219 -1.247808 0.898238 41 1 0 -5.068753 -0.268247 -3.174898 42 1 0 -3.646953 1.972255 2.349095 43 1 0 3.070678 -1.162187 3.224196 44 1 0 -3.088504 4.355630 -1.008788 45 1 0 5.089014 -0.794086 2.302679 46 1 0 3.126107 -0.275669 -1.466802 47 1 0 7.228937 -0.172648 1.286116 48 1 0 5.285610 0.346111 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721172 4.673638 0.000000 4 O 4.522108 4.239977 6.279265 0.000000 5 N 4.942343 3.366747 6.041699 2.975199 0.000000 6 N 2.557715 5.334868 8.665461 3.075116 4.852494 7 N 5.854585 4.486234 6.287083 2.842119 1.350110 8 N 7.009109 4.506515 5.881883 4.799373 2.183728 9 N 9.329629 12.816799 15.680986 9.467106 11.204509 10 C 3.788361 2.866478 5.650268 1.405870 2.456100 11 C 2.830360 3.121589 6.343818 2.384487 3.809189 12 C 3.545002 2.882660 6.362341 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953959 4.148037 6.361336 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978352 4.288660 16 C 5.208517 1.352435 3.580241 3.719489 3.281718 17 C 6.196505 3.606473 3.604841 2.741676 3.627362 18 C 2.533882 6.248157 9.919722 4.310852 5.658341 19 C 6.518447 2.334352 2.339793 4.850027 4.315243 20 C 7.350028 4.101380 2.349859 4.126920 4.586539 21 C 5.786242 3.394200 5.781254 4.212379 1.339189 22 C 1.710787 5.992983 10.103441 5.031236 5.788244 23 C 7.460358 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621289 11.064234 5.107904 6.655875 25 C 6.973543 4.993364 6.160698 4.057593 2.083716 26 C 4.694501 8.699793 12.364146 6.454753 7.741191 27 C 4.962212 8.051384 10.994297 4.856182 6.813942 28 C 6.065377 9.971507 13.457530 7.380580 8.789958 29 C 6.276754 9.409211 12.205217 6.025969 7.982396 30 C 6.749415 10.294706 13.389480 7.200017 8.901688 31 C 8.172471 11.682665 14.641539 8.428028 10.155231 32 H 2.789560 2.395101 6.057111 3.295463 4.034117 33 H 3.240584 3.871196 7.397572 2.523566 2.072565 34 H 3.183490 2.296039 6.430381 3.339084 2.055231 35 H 4.384613 4.979918 6.916347 2.506292 5.178961 36 H 4.821518 3.970785 5.429573 3.086541 5.112262 37 H 3.909505 4.675129 7.043738 3.828528 5.900425 38 H 5.132740 4.527242 6.306940 0.971598 2.521957 39 H 6.389903 4.478686 4.486872 2.328356 3.895427 40 H 6.936097 2.573928 2.602825 5.817371 4.982288 41 H 8.297624 5.180735 2.588622 4.749471 5.411936 42 H 5.647360 2.983569 5.846432 4.863024 2.123997 43 H 2.443171 6.796132 11.060206 6.060586 6.583545 44 H 7.927250 5.987036 6.570655 4.656489 3.121263 45 H 4.424296 8.665499 12.604120 6.933555 7.927321 46 H 4.889412 7.439663 10.073841 3.960987 6.203923 47 H 6.763422 10.822320 14.447699 8.406657 9.668248 48 H 7.096961 9.889609 12.319903 6.203471 8.333809 6 7 8 9 10 6 N 0.000000 7 N 5.198917 0.000000 8 N 7.022580 2.251759 0.000000 9 N 7.588299 10.907395 12.993732 0.000000 10 C 3.203599 2.955885 4.401570 10.335895 0.000000 11 C 2.479068 4.452976 5.824481 10.007227 1.553615 12 C 3.571673 2.419928 3.593915 10.417855 1.543447 13 C 4.634500 3.282759 4.147012 11.753349 1.526402 14 C 2.980111 5.376519 6.881293 10.009055 2.538993 15 C 1.294806 4.923762 6.454154 8.844155 2.525775 16 C 5.503388 4.073993 4.243042 12.870086 2.558148 17 C 5.433193 3.603209 4.520626 12.107344 2.540244 18 C 1.375602 6.059648 7.810435 6.845168 4.387778 19 C 6.825219 4.961060 4.703913 14.153532 3.846276 20 C 6.768044 4.570369 4.956959 13.451837 3.829383 21 C 6.077086 2.197288 1.320604 12.465373 3.520358 22 C 2.309027 6.450719 7.899281 7.753629 4.738973 23 C 7.344330 5.143720 5.022613 14.391897 4.310510 24 C 2.447715 6.828974 8.740608 5.378871 5.501706 25 C 6.504351 1.320374 1.351967 12.056216 4.057658 26 C 3.733667 7.964323 9.783057 4.820105 6.772569 27 C 2.818810 6.726098 8.820938 4.821161 5.583838 28 C 4.864075 8.859502 10.766874 3.501709 7.874917 29 C 4.200172 7.760672 9.897526 3.502326 6.874995 30 C 5.054679 8.771997 10.823372 2.586346 7.923606 31 C 6.447316 9.923522 12.000311 1.159432 9.242811 32 H 3.318514 4.918135 5.905810 10.903842 2.133095 33 H 3.009271 2.714335 4.196645 9.447853 2.149971 34 H 3.970103 3.295146 3.911262 11.019812 2.194021 35 H 2.724926 5.315167 7.083211 9.201419 2.808497 36 H 4.012181 5.451101 6.766318 10.954649 2.749903 37 H 3.220532 6.383690 7.831303 10.052206 3.485320 38 H 3.785396 2.023708 4.124759 9.701125 1.926957 39 H 5.190213 3.553061 4.895193 11.388044 2.706831 40 H 7.567107 5.763444 5.184499 15.004693 4.704684 41 H 7.498284 5.178851 5.597484 13.841104 4.699171 42 H 6.380119 3.221573 2.148081 13.023933 3.914673 43 H 3.348277 7.279880 8.623235 7.724594 5.746876 44 H 7.235148 2.096529 2.143890 12.302851 4.891475 45 H 4.094128 8.310510 9.963942 5.620195 7.047797 46 H 2.436317 6.033326 8.186714 5.638310 4.822921 47 H 5.827645 9.778987 11.618059 3.482617 8.843530 48 H 4.826863 7.952537 10.154531 3.483841 7.215667 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844049 4.482838 17 C 3.536633 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394538 5.859303 4.258459 2.213747 19 C 4.437279 4.369051 2.443102 4.855185 5.814929 20 C 4.710688 4.804969 2.431594 4.632979 6.124948 21 C 4.792899 2.523497 3.431474 5.994570 5.374463 22 C 3.902165 4.470802 6.135976 4.769227 2.429484 23 C 5.049416 5.067310 2.784127 5.159038 6.496033 24 C 4.918521 5.535108 6.990653 5.288247 3.573483 25 C 5.581916 3.463482 3.999216 6.491248 6.155766 26 C 6.147303 6.638928 8.275036 6.577958 4.716045 27 C 5.190249 5.836574 7.009408 5.292770 4.106865 28 C 7.333151 7.781354 9.375351 7.636073 5.959616 29 C 6.548328 7.106739 8.274721 6.556245 5.488581 30 C 7.509684 7.990257 9.379760 7.630771 6.286760 31 C 8.881304 9.318972 10.677031 8.928598 7.695300 32 H 1.090549 2.804209 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715430 1.085561 2.893358 4.193993 3.011089 35 H 2.152355 4.157822 3.520296 1.086954 2.717770 36 H 2.163876 4.222335 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753730 3.735310 39 H 3.714893 3.897704 2.124624 3.555818 4.884034 40 H 5.154906 5.039776 3.415740 5.647364 6.464767 41 H 5.585543 5.718328 3.413964 5.322380 6.973640 42 H 4.943571 2.859406 3.756042 6.230387 5.513553 43 H 4.933836 5.327187 7.129316 5.814305 3.485492 44 H 6.436400 4.443111 4.781296 7.211872 7.010414 45 H 6.334661 6.777469 8.535784 6.905204 4.843903 46 H 4.534674 5.273739 6.173943 4.508221 3.698186 47 H 8.271243 8.664122 10.352609 8.618360 6.853760 48 H 7.007784 7.566730 8.529114 6.864915 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742692 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408046 4.183944 6.830054 4.136330 4.805893 22 C 6.629356 7.218010 1.368512 7.983007 8.491156 23 C 2.357884 2.380003 8.593962 1.383336 1.382129 24 C 7.884227 7.712989 1.466531 9.227951 9.081443 25 C 4.524539 4.140079 7.341897 5.119405 4.771196 26 C 9.088651 9.062317 2.503127 10.449562 10.429621 27 C 8.083604 7.493235 2.473752 9.371943 8.858384 28 C 10.279471 10.050054 3.768673 11.630491 11.427490 29 C 9.398920 8.655106 3.749947 10.668670 10.007286 30 C 10.423447 9.872595 4.258851 11.734931 11.240864 31 C 11.765855 11.086584 5.685746 13.061312 12.442743 32 H 2.761964 3.826877 4.305870 3.979016 4.792614 33 H 4.117499 4.453789 3.623410 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234828 5.203656 35 H 4.563085 3.784570 4.041444 5.579347 4.944279 36 H 3.389070 2.933424 5.317399 4.164097 3.785492 37 H 4.564717 4.566465 4.301992 5.517957 5.515591 38 H 3.951066 2.847705 4.891043 4.997437 4.156179 39 H 3.342784 1.079644 6.516417 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348697 4.695157 7.058871 4.013367 5.210069 43 H 7.541530 8.249666 2.209994 8.886755 9.511146 44 H 5.392493 4.653832 8.080503 5.858773 5.166826 45 H 9.207562 9.450935 2.733346 10.575029 10.795979 46 H 7.326666 6.542215 2.658614 8.566882 7.892365 47 H 11.205714 11.074149 4.641507 12.567277 12.451738 48 H 9.739383 8.740303 4.614599 10.950950 10.054615 21 22 23 24 25 21 C 0.000000 22 C 6.790631 0.000000 23 C 4.761892 8.799297 0.000000 24 C 7.886258 2.532456 9.735851 0.000000 25 C 2.086434 7.654705 5.205126 8.112659 0.000000 26 C 8.909278 3.020018 11.032709 1.398887 9.208994 27 C 8.119620 3.764361 9.686123 1.398585 8.008312 28 C 9.988943 4.399600 12.127848 2.417355 10.085496 29 C 9.289096 4.943650 10.911631 2.417915 8.997934 30 C 10.165435 5.203435 12.077606 2.792527 9.993152 31 C 11.419106 6.606939 13.342025 4.219440 11.104197 32 H 4.767978 4.222393 4.826353 5.677432 5.908833 33 H 3.239563 3.778674 6.088963 4.650587 3.879577 34 H 2.642877 4.400796 5.188586 5.927312 4.126346 35 H 6.314427 4.843176 5.707573 4.821366 6.492531 36 H 5.973647 5.788564 4.300938 6.341785 6.424284 37 H 6.864328 4.693498 5.911399 5.330648 7.509961 38 H 3.744682 5.588625 5.044687 5.591320 3.222822 39 H 4.670517 7.182330 3.363508 7.316377 4.219317 40 H 4.586929 8.499818 2.156208 9.956155 5.816183 41 H 5.638002 9.353353 2.136689 9.739553 5.280771 42 H 1.077129 6.817855 4.894082 8.228467 3.142867 43 H 7.506539 1.076265 9.766448 2.938547 8.438337 44 H 3.127194 8.502544 5.730900 8.723090 1.077017 45 H 9.006330 2.722202 11.278176 2.156294 9.524887 46 H 7.535361 4.024989 8.783396 2.139035 7.321099 47 H 10.824866 5.058447 13.115064 3.397051 10.979388 48 H 9.656325 5.881785 11.060921 3.397835 9.150950 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116271 8.060036 7.490506 8.366443 33 H 5.699322 4.992738 6.805568 6.223980 7.036273 34 H 6.921567 6.437967 8.156825 7.749717 8.526892 35 H 6.170798 4.572750 7.095835 5.753424 6.921188 36 H 7.649790 6.266592 8.689799 7.495020 8.626090 37 H 6.513941 5.464345 7.587825 6.704120 7.674510 38 H 6.889911 5.285944 7.752679 6.363142 7.526837 39 H 8.694264 6.918777 9.574096 7.988506 9.264283 40 H 11.120957 10.205863 12.350383 11.529929 12.542397 41 H 11.113013 9.383757 12.036155 10.452887 11.739912 42 H 9.186257 8.616936 10.345232 9.841807 10.648076 43 H 2.911301 4.307345 4.244286 5.305649 5.283323 44 H 9.822289 8.478682 10.597162 9.359988 10.388463 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353782 3.321065 0.000000 34 H 9.896285 2.563569 1.772995 0.000000 35 H 8.156652 3.051466 4.239083 4.683857 0.000000 36 H 9.894952 2.504063 4.717407 4.515154 1.770931 37 H 8.972066 2.479231 4.892861 4.822440 1.768374 38 H 8.698492 4.021748 2.540861 3.480893 3.450642 39 H 10.410074 4.273444 4.487585 4.651952 3.447235 40 H 13.895263 4.515572 6.118433 4.701898 6.463249 41 H 12.877284 5.761165 6.552453 6.205405 5.490127 42 H 11.947983 4.685828 3.632255 2.541239 6.706208 43 H 6.616600 5.156177 4.594617 5.160992 5.901274 44 H 11.411808 6.843175 4.766500 5.174297 7.101728 45 H 4.570689 6.835723 5.863914 6.895683 6.655775 46 H 4.585742 5.542423 4.546479 5.975072 3.686242 47 H 2.666959 8.938338 7.671279 8.973321 8.122381 48 H 2.667270 8.012597 6.738392 8.308580 5.950996 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931908 4.790585 0.000000 39 H 3.052683 4.603195 2.386700 0.000000 40 H 4.987685 6.187952 5.968677 4.938585 0.000000 41 H 4.433097 6.198561 4.711740 2.494348 4.285583 42 H 6.208425 6.989267 4.556683 5.338031 4.228553 43 H 6.830614 5.666812 6.563651 8.233914 9.337634 44 H 7.101281 8.264535 3.740180 4.576375 6.584153 45 H 7.984621 6.762896 7.384472 9.194497 11.159265 46 H 5.409893 4.812772 4.422555 5.913478 9.450821 47 H 9.684525 8.516963 8.763521 10.624104 13.250546 48 H 7.715681 7.083179 6.482968 7.969884 11.868067 41 42 43 44 45 41 H 0.000000 42 H 6.128284 0.000000 43 H 10.392203 7.464389 0.000000 44 H 5.476646 4.155445 9.289779 0.000000 45 H 11.552514 9.163619 2.249082 10.215537 0.000000 46 H 8.370984 8.092501 4.774354 7.764026 4.281443 47 H 13.082162 11.136226 4.693235 11.498760 2.449257 48 H 10.394280 10.294783 6.323544 9.404050 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256009490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857800583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000681 -0.000003348 -0.000002034 2 9 0.000000463 -0.000003551 -0.000000843 3 9 0.000000164 -0.000000188 -0.000000698 4 8 -0.000000186 0.000001325 0.000000557 5 7 -0.000000593 -0.000001883 0.000003080 6 7 0.000000311 0.000000147 -0.000001394 7 7 -0.000000930 -0.000000133 0.000004109 8 7 -0.000001090 -0.000002275 0.000005084 9 7 -0.000000393 0.000005207 0.000000592 10 6 -0.000000018 -0.000000323 0.000000098 11 6 0.000000520 -0.000000776 -0.000001947 12 6 -0.000000204 -0.000001957 0.000001362 13 6 0.000000139 -0.000000315 -0.000000234 14 6 0.000000694 0.000001087 -0.000003165 15 6 0.000000397 -0.000000968 -0.000001797 16 6 0.000000277 -0.000001859 -0.000000743 17 6 -0.000000101 0.000001355 0.000000063 18 6 0.000000420 -0.000000611 -0.000001352 19 6 0.000000184 -0.000001922 -0.000000863 20 6 -0.000000018 0.000001414 -0.000000076 21 6 -0.000000753 -0.000003025 0.000003560 22 6 0.000000485 -0.000002425 -0.000001668 23 6 0.000000168 -0.000000249 -0.000000444 24 6 0.000000144 0.000000600 -0.000000968 25 6 -0.000001300 -0.000000672 0.000005295 26 6 0.000000236 -0.000000030 -0.000000979 27 6 -0.000000028 0.000002485 -0.000000414 28 6 0.000000116 0.000001104 -0.000000607 29 6 -0.000000177 0.000003727 -0.000000103 30 6 -0.000000124 0.000002987 -0.000000056 31 6 -0.000000273 0.000004220 0.000000232 32 1 0.000000691 -0.000001899 -0.000002491 33 1 -0.000000307 -0.000001701 0.000001671 34 1 -0.000000032 -0.000003225 0.000000777 35 1 0.000000511 0.000002250 -0.000002668 36 1 0.000000715 0.000001323 -0.000003322 37 1 0.000001047 0.000000723 -0.000004565 38 1 -0.000000554 0.000001496 0.000001904 39 1 -0.000000230 0.000002614 0.000000417 40 1 0.000000450 -0.000003179 -0.000001148 41 1 -0.000000170 0.000002694 0.000000126 42 1 -0.000000515 -0.000004415 0.000003131 43 1 0.000000575 -0.000003441 -0.000001661 44 1 -0.000001521 0.000000362 0.000006340 45 1 0.000000392 -0.000001521 -0.000001301 46 1 -0.000000043 0.000003039 -0.000000463 47 1 0.000000101 0.000000574 -0.000000619 48 1 -0.000000320 0.000005157 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 RMS 0.000001891 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 0.000000033 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= -5.87D-11 DEPred=-1.87D-11 R= 3.14D+00 Trust test= 3.14D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.87540323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00000 0.00000 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.904453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743670 -1.570502 2.601831 2 9 0 -3.556458 -0.945750 1.733660 3 9 0 -6.924671 -0.955661 -1.506391 4 8 0 -0.782364 0.315540 -1.214381 5 7 0 -2.183189 1.986172 0.810091 6 7 0 1.563176 -1.044156 0.236821 7 7 0 -1.974615 2.727570 -0.298793 8 7 0 -3.796977 3.457337 0.804320 9 7 0 8.658695 0.774882 -1.744838 10 6 0 -1.502784 -0.184663 -0.115626 11 6 0 -0.864156 -1.546701 0.272610 12 6 0 -1.375819 0.813215 1.054993 13 6 0 -2.968339 -0.395541 -0.486548 14 6 0 -0.773673 -2.474254 -0.935782 15 6 0 0.491473 -1.365342 0.888600 16 6 0 -3.929329 -0.768454 0.445788 17 6 0 -3.407580 -0.220044 -1.795905 18 6 0 2.655856 -0.935372 1.065371 19 6 0 -5.260857 -0.963154 0.138692 20 6 0 -4.734906 -0.405268 -2.157413 21 6 0 -3.278569 2.424598 1.443615 22 6 0 2.396179 -1.184059 2.385806 23 6 0 -5.638400 -0.773939 -1.178607 24 6 0 3.952384 -0.572936 0.483678 25 6 0 -2.967405 3.596912 -0.254049 26 6 0 5.120594 -0.540802 1.252533 27 6 0 4.028776 -0.250236 -0.875023 28 6 0 6.331276 -0.193811 0.685537 29 6 0 5.234898 0.097432 -1.453350 30 6 0 6.394914 0.127968 -0.674332 31 6 0 7.643802 0.485050 -1.264972 32 1 0 -1.519386 -1.987153 1.024923 33 1 0 -0.332471 1.112530 1.137383 34 1 0 -1.699292 0.378658 1.995720 35 1 0 -0.097711 -2.051137 -1.674372 36 1 0 -1.754212 -2.608784 -1.389359 37 1 0 -0.395091 -3.448623 -0.632381 38 1 0 -1.020616 1.253156 -1.304472 39 1 0 -2.679138 0.062812 -2.540885 40 1 0 -5.972220 -1.247820 0.898225 41 1 0 -5.068738 -0.268253 -3.174906 42 1 0 -3.646986 1.972249 2.349074 43 1 0 3.070685 -1.162165 3.224203 44 1 0 -3.088502 4.355631 -1.008798 45 1 0 5.089035 -0.794162 2.302658 46 1 0 3.126090 -0.275599 -1.466783 47 1 0 7.228957 -0.172728 1.286087 48 1 0 5.285591 0.346175 -2.503474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431155 0.000000 3 F 8.721180 4.673638 0.000000 4 O 4.522102 4.239976 6.279265 0.000000 5 N 4.942344 3.366751 6.041699 2.975198 0.000000 6 N 2.557715 5.334872 8.665458 3.075112 4.852502 7 N 5.854581 4.486243 6.287094 2.842121 1.350111 8 N 7.009114 4.506517 5.881872 4.799368 2.183729 9 N 9.329629 12.816805 15.680974 9.467099 11.204523 10 C 3.788361 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121586 6.343817 2.384487 3.809190 12 C 3.545003 2.882661 6.362340 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411195 2.823170 14 C 3.953960 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288663 16 C 5.208524 1.352435 3.580241 3.719489 3.281721 17 C 6.196507 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248165 9.919722 4.310848 5.658352 19 C 6.518456 2.334353 2.339793 4.850027 4.315245 20 C 7.350032 4.101380 2.349859 4.126920 4.586538 21 C 5.786250 3.394200 5.781241 4.212375 1.339189 22 C 1.710787 5.992994 10.103446 5.031230 5.788252 23 C 7.460365 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621297 11.064231 5.107899 6.655888 25 C 6.973542 4.993371 6.160702 4.057591 2.083716 26 C 4.694502 8.699810 12.364149 6.454758 7.741227 27 C 4.962211 8.051381 10.994283 4.856164 6.813929 28 C 6.065377 9.971522 13.457530 7.380582 8.789992 29 C 6.276753 9.409208 12.205201 6.025954 7.982388 30 C 6.749415 10.294712 13.389471 7.200011 8.901701 31 C 8.172471 11.682671 14.641528 8.428022 10.155245 32 H 2.789562 2.395098 6.057115 3.295464 4.034117 33 H 3.240578 3.871196 7.397572 2.523567 2.072565 34 H 3.183498 2.296039 6.430379 3.339085 2.055231 35 H 4.384614 4.979909 6.916334 2.506293 5.178961 36 H 4.821519 3.970772 5.429564 3.086548 5.112262 37 H 3.909507 4.675122 7.043733 3.828529 5.900425 38 H 5.132734 4.527243 6.306942 0.971598 2.521956 39 H 6.389903 4.478686 4.486872 2.328355 3.895423 40 H 6.936106 2.573928 2.602825 5.817371 4.982292 41 H 8.297628 5.180735 2.588621 4.749471 5.411933 42 H 5.647373 2.983563 5.846409 4.863019 2.123997 43 H 2.443171 6.796144 11.060213 6.060579 6.583552 44 H 7.927247 5.987045 6.570664 4.656487 3.121264 45 H 4.424297 8.665523 12.604129 6.933565 7.927374 46 H 4.889409 7.439650 10.073821 3.960955 6.203887 47 H 6.763424 10.822341 14.447703 8.406664 9.668294 48 H 7.096960 9.889601 12.319880 6.203449 8.333785 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022587 2.251759 0.000000 9 N 7.588298 10.907398 12.993750 0.000000 10 C 3.203601 2.955889 4.401566 10.335895 0.000000 11 C 2.479067 4.452979 5.824479 10.007225 1.553615 12 C 3.571683 2.419928 3.593915 10.417869 1.543447 13 C 4.634499 3.282767 4.147005 11.753344 1.526401 14 C 2.980107 5.376523 6.881286 10.009047 2.538993 15 C 1.294806 4.923761 6.454157 8.844154 2.525774 16 C 5.503389 4.074003 4.243039 12.870085 2.558147 17 C 5.433190 3.603216 4.520612 12.107332 2.540244 18 C 1.375602 6.059650 7.810448 6.845167 4.387780 19 C 6.825218 4.961071 4.703908 14.153529 3.846275 20 C 6.768040 4.570378 4.956944 13.451822 3.829383 21 C 6.077096 2.197288 1.320604 12.465394 3.520353 22 C 2.309027 6.450718 7.899294 7.753629 4.738974 23 C 7.344327 5.143730 5.022603 14.391886 4.310510 24 C 2.447714 6.828977 8.740624 5.378871 5.501708 25 C 6.504354 1.320374 1.351967 12.056222 4.057658 26 C 3.733666 7.964350 9.783102 4.820105 6.772579 27 C 2.818810 6.726074 8.820924 4.821162 5.583828 28 C 4.864074 8.859526 10.766917 3.501709 7.874925 29 C 4.200172 7.760651 9.897514 3.502326 6.874987 30 C 5.054678 8.772000 10.823389 2.586346 7.923606 31 C 6.447315 9.923525 12.000328 1.159432 9.242811 32 H 3.318513 4.918137 5.905807 10.903840 2.133096 33 H 3.009283 2.714332 4.196648 9.447871 2.149971 34 H 3.970116 3.295145 3.911263 11.019831 2.194021 35 H 2.724924 5.315170 7.083203 9.201412 2.808495 36 H 4.012179 5.451109 6.766310 10.954642 2.749904 37 H 3.220525 6.383694 7.831298 10.052193 3.485320 38 H 3.785393 2.023710 4.124754 9.701120 1.926958 39 H 5.190207 3.553065 4.895178 11.388028 2.706831 40 H 7.567108 5.763456 5.184497 15.004692 4.704684 41 H 7.498279 5.178859 5.597467 13.841085 4.699171 42 H 6.380133 3.221573 2.148081 13.023962 3.914667 43 H 3.348277 7.279876 8.623248 7.724595 5.746876 44 H 7.235149 2.096529 2.143890 12.302852 4.891476 45 H 4.094126 8.310554 9.964008 5.620195 7.047813 46 H 2.436319 6.033276 8.186671 5.638310 4.822901 47 H 5.827643 9.779024 11.618119 3.482617 8.843543 48 H 4.826864 7.952500 10.154499 3.483841 7.215653 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874122 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482840 17 C 3.536634 3.650109 1.392175 3.571938 4.870410 18 C 3.659601 4.394550 5.859304 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855176 5.814931 20 C 4.710689 4.804968 2.431594 4.632975 6.124947 21 C 4.792896 2.523498 3.431465 5.994563 5.374468 22 C 3.902166 4.470810 6.135978 4.769226 2.429485 23 C 5.049415 5.067309 2.784126 5.159031 6.496033 24 C 4.918520 5.535121 6.990652 5.288241 3.573482 25 C 5.581916 3.463482 3.999217 6.491247 6.155765 26 C 6.147302 6.638958 8.275043 6.577943 4.716044 27 C 5.190247 5.836568 7.009396 5.292774 4.106864 28 C 7.333149 7.781382 9.375356 7.636059 5.959615 29 C 6.548326 7.106736 8.274710 6.556247 5.488580 30 C 7.509682 7.990270 9.379756 7.630764 6.286759 31 C 8.881302 9.318985 10.677027 8.928591 7.695299 32 H 1.090549 2.804207 2.630064 2.153536 2.109215 33 H 2.846407 1.088556 3.443723 4.166257 2.623095 34 H 2.715432 1.085561 2.893357 4.193994 3.011097 35 H 2.152355 4.157824 3.520288 1.086954 2.717770 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897702 2.124624 3.555821 4.884032 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585544 5.718327 3.413964 5.322378 6.973638 42 H 4.943567 2.859406 3.756027 6.230377 5.513560 43 H 4.933837 5.327194 7.129319 5.814304 3.485492 44 H 6.436401 4.443111 4.781299 7.211873 7.010412 45 H 6.334659 6.777512 8.535797 6.905183 4.843901 46 H 4.534673 5.273714 6.173922 4.508237 3.698185 47 H 8.271241 8.664159 10.352619 8.618341 6.853759 48 H 7.007783 7.566716 8.529096 6.864923 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742689 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408039 4.183929 6.830071 4.136321 4.805878 22 C 6.629363 7.218009 1.368512 7.983015 8.491157 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884230 7.712983 1.466531 9.227952 9.081437 25 C 4.524544 4.140076 7.341903 5.119412 4.771195 26 C 9.088662 9.062318 2.503127 10.449571 10.429620 27 C 8.083596 7.493219 2.473752 9.371934 8.858368 28 C 10.279480 10.050053 3.768673 11.630497 11.427487 29 C 9.398912 8.655089 3.749946 10.668660 10.007268 30 C 10.423447 9.872585 4.258851 11.734929 11.240853 31 C 11.765855 11.086572 5.685745 13.061309 12.442730 32 H 2.761965 3.826882 4.305871 3.979018 4.792619 33 H 4.117499 4.453789 3.623423 5.440114 5.704457 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563075 3.784562 4.041442 5.579335 4.944269 36 H 3.389058 2.933426 5.317397 4.164084 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891039 4.997439 4.156180 39 H 3.342784 1.079644 6.516412 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837101 3.391125 1.079587 42 H 3.348682 4.695138 7.058893 4.013348 5.210047 43 H 7.541538 8.249666 2.209994 8.886764 9.511148 44 H 5.392501 4.653832 8.080505 5.858783 5.166829 45 H 9.207580 9.450942 2.733346 10.575045 10.795985 46 H 7.326649 6.542190 2.658613 8.566864 7.892341 47 H 11.205728 11.074152 4.641507 12.567288 12.451738 48 H 9.739369 8.740279 4.614599 10.950933 10.054590 21 22 23 24 25 21 C 0.000000 22 C 6.790648 0.000000 23 C 4.761879 8.799302 0.000000 24 C 7.886278 2.532456 9.735848 0.000000 25 C 2.086434 7.654708 5.205129 8.112666 0.000000 26 C 8.909323 3.020020 11.032712 1.398886 9.209028 27 C 8.119612 3.764359 9.686109 1.398585 8.008289 28 C 9.988987 4.399601 12.127849 2.417355 10.085527 29 C 9.289091 4.943648 10.911617 2.417915 8.997913 30 C 10.165455 5.203435 12.077598 2.792527 9.993159 31 C 11.419127 6.606939 13.342016 4.219440 11.104204 32 H 4.767974 4.222394 4.826356 5.677431 5.908833 33 H 3.239567 3.778679 6.088962 4.650604 3.879576 34 H 2.642878 4.400811 5.188584 5.927331 4.126346 35 H 6.314420 4.843176 5.707561 4.821361 6.492528 36 H 5.973637 5.788563 4.300929 6.341781 6.424285 37 H 6.864323 4.693495 5.911395 5.330638 7.509960 38 H 3.744677 5.588619 5.044689 5.591317 3.222820 39 H 4.670502 7.182327 3.363508 7.316369 4.219311 40 H 4.586923 8.499828 2.156208 9.956158 5.816191 41 H 5.637985 9.353353 2.136689 9.739544 5.280768 42 H 1.077129 6.817879 4.894059 8.228493 3.142867 43 H 7.506556 1.076265 9.766454 2.938547 8.438340 44 H 3.127194 8.502543 5.730908 8.723093 1.077017 45 H 9.006396 2.722206 11.278186 2.156294 9.524941 46 H 7.535326 4.024986 8.783375 2.139035 7.321048 47 H 10.824925 5.058449 13.115069 3.397051 10.979435 48 H 9.656302 5.881783 11.060900 3.397835 9.150909 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699358 4.992733 6.805602 6.223979 7.036291 34 H 6.921603 6.437969 8.156858 7.749721 8.526911 35 H 6.170784 4.572755 7.095822 5.753426 6.921182 36 H 7.649777 6.266596 8.689787 7.495022 8.626084 37 H 6.513916 5.464352 7.587800 6.704123 7.674499 38 H 6.889921 5.285922 7.752687 6.363121 7.526833 39 H 8.694262 6.918757 9.574091 7.988485 9.264270 40 H 11.120968 10.205856 12.350392 11.529922 12.542397 41 H 11.113009 9.383738 12.036149 10.452865 11.739897 42 H 9.186309 8.616934 10.345283 9.841810 10.648104 43 H 2.911305 4.307343 4.244289 5.305648 5.283324 44 H 9.822319 8.478653 10.597189 9.359961 10.388465 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353800 3.321061 0.000000 34 H 9.896305 2.563567 1.772995 0.000000 35 H 8.156645 3.051466 4.239088 4.683860 0.000000 36 H 9.894945 2.504062 4.717410 4.515151 1.770931 37 H 8.972054 2.479232 4.892863 4.822442 1.768374 38 H 8.698487 4.021748 2.540861 3.480893 3.450642 39 H 10.410059 4.273450 4.487585 4.651951 3.447230 40 H 13.895262 4.515573 6.118433 4.701897 6.463237 41 H 12.877266 5.761170 6.552452 6.205403 5.490118 42 H 11.948011 4.685821 3.632261 2.541240 6.706199 43 H 6.616601 5.156179 4.594619 5.161007 5.901274 44 H 11.411809 6.843176 4.766499 5.174297 7.101725 45 H 4.570690 6.835719 5.863963 6.895731 6.655756 46 H 4.585742 5.542424 4.546453 5.975057 3.686261 47 H 2.666960 8.938335 7.671323 8.973363 8.122364 48 H 2.667270 8.012597 6.738380 8.308574 5.951004 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052692 4.603198 2.386699 0.000000 40 H 4.987671 6.187945 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208409 6.989260 4.556678 5.338013 4.228537 43 H 6.830614 5.666810 6.563643 8.233910 9.337646 44 H 7.101285 8.264535 3.740178 4.576371 6.584165 45 H 7.984602 6.762859 7.384493 9.194500 11.159283 46 H 5.409907 4.812798 4.422512 5.913450 9.450805 47 H 9.684508 8.516931 8.763537 10.624102 13.250559 48 H 7.715689 7.083193 6.482936 7.969856 11.868053 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392203 7.464416 0.000000 44 H 5.476647 4.155445 9.289777 0.000000 45 H 11.552517 9.163691 2.249090 10.215587 0.000000 46 H 8.370958 8.092475 4.774350 7.763969 4.281442 47 H 13.082159 11.136292 4.693240 11.498804 2.449257 48 H 10.394252 10.294768 6.323541 9.404001 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898400 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9255364741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857155769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1291 809. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003305 -0.000002105 2 9 0.000000338 -0.000003521 -0.000000992 3 9 0.000000152 -0.000000203 -0.000000683 4 8 -0.000000237 0.000001495 0.000000680 5 7 -0.000000686 -0.000001662 0.000002903 6 7 0.000000262 0.000000201 -0.000001381 7 7 -0.000001018 -0.000000350 0.000003947 8 7 -0.000001200 -0.000002384 0.000005254 9 7 -0.000000505 0.000005178 0.000000632 10 6 0.000000014 -0.000000352 -0.000000078 11 6 0.000000490 -0.000000572 -0.000001877 12 6 -0.000000238 -0.000001867 0.000001365 13 6 -0.000000032 -0.000000305 -0.000000183 14 6 0.000000719 0.000000987 -0.000003226 15 6 0.000000548 -0.000001145 -0.000001781 16 6 0.000000298 -0.000001916 -0.000000553 17 6 -0.000000065 0.000001338 0.000000115 18 6 0.000000332 -0.000000582 -0.000001327 19 6 0.000000366 -0.000001903 -0.000000745 20 6 -0.000000046 0.000001417 -0.000000108 21 6 -0.000000636 -0.000003160 0.000003854 22 6 0.000000549 -0.000002544 -0.000001636 23 6 0.000000100 -0.000000201 -0.000000597 24 6 0.000000245 0.000000641 -0.000000882 25 6 -0.000000990 -0.000000629 0.000005190 26 6 0.000000153 -0.000000065 -0.000000954 27 6 -0.000000014 0.000002493 -0.000000502 28 6 0.000000015 0.000001094 -0.000000364 29 6 -0.000000306 0.000003645 -0.000000188 30 6 -0.000000250 0.000002982 -0.000000161 31 6 0.000000084 0.000004330 0.000000109 32 1 0.000000695 -0.000001901 -0.000002483 33 1 -0.000000339 -0.000001645 0.000001692 34 1 0.000000011 -0.000003335 0.000000751 35 1 0.000000517 0.000002258 -0.000002661 36 1 0.000000725 0.000001333 -0.000003306 37 1 0.000001044 0.000000741 -0.000004559 38 1 -0.000000507 0.000001408 0.000001941 39 1 -0.000000240 0.000002591 0.000000411 40 1 0.000000419 -0.000003181 -0.000001148 41 1 -0.000000174 0.000002695 0.000000124 42 1 -0.000000504 -0.000004383 0.000003062 43 1 0.000000575 -0.000003412 -0.000001675 44 1 -0.000001541 0.000000405 0.000006295 45 1 0.000000394 -0.000001460 -0.000001330 46 1 -0.000000036 0.000002995 -0.000000469 47 1 0.000000168 0.000000629 -0.000000593 48 1 -0.000000293 0.000005129 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000055 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= 1.41D-11 DEPred=-8.90D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.85025143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 0.00000 0.00000 0.00000 0.00000 2.07475 A47 2.20853 -0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00001 0.00001 -3.12975 D3 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13709 D5 -2.88474 0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00001 0.00001 -1.01274 D11 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0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.604481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743663 -1.570520 2.601809 2 9 0 -3.556451 -0.945760 1.733657 3 9 0 -6.924683 -0.955642 -1.506375 4 8 0 -0.782372 0.315549 -1.214391 5 7 0 -2.183185 1.986163 0.810103 6 7 0 1.563176 -1.044160 0.236804 7 7 0 -1.974628 2.727564 -0.298782 8 7 0 -3.796965 3.457337 0.804368 9 7 0 8.658711 0.774874 -1.744814 10 6 0 -1.502786 -0.184664 -0.115636 11 6 0 -0.864157 -1.546705 0.272585 12 6 0 -1.375812 0.813205 1.054989 13 6 0 -2.968343 -0.395536 -0.486551 14 6 0 -0.773673 -2.474246 -0.935817 15 6 0 0.491472 -1.365352 0.888578 16 6 0 -3.929329 -0.768454 0.445788 17 6 0 -3.407592 -0.220031 -1.795905 18 6 0 2.655853 -0.935376 1.065359 19 6 0 -5.260859 -0.963149 0.138698 20 6 0 -4.734920 -0.405249 -2.157407 21 6 0 -3.278550 2.424592 1.443650 22 6 0 2.396172 -1.184071 2.385792 23 6 0 -5.638410 -0.773925 -1.178598 24 6 0 3.952384 -0.572937 0.483674 25 6 0 -2.967412 3.596911 -0.254015 26 6 0 5.120572 -0.540704 1.252558 27 6 0 4.028802 -0.250336 -0.875049 28 6 0 6.331258 -0.193714 0.685569 29 6 0 5.234929 0.097330 -1.453370 30 6 0 6.394923 0.127963 -0.674322 31 6 0 7.643815 0.485044 -1.264955 32 1 0 -1.519386 -1.987165 1.024893 33 1 0 -0.332464 1.112520 1.137375 34 1 0 -1.699278 0.378639 1.995716 35 1 0 -0.097708 -2.051122 -1.674401 36 1 0 -1.754211 -2.608768 -1.389398 37 1 0 -0.395094 -3.448619 -0.632426 38 1 0 -1.020626 1.253165 -1.304474 39 1 0 -2.679154 0.062828 -2.540887 40 1 0 -5.972218 -1.247819 0.898233 41 1 0 -5.068758 -0.268227 -3.174896 42 1 0 -3.646952 1.972242 2.349114 43 1 0 3.070675 -1.162186 3.224190 44 1 0 -3.088520 4.355634 -1.008760 45 1 0 5.088993 -0.793977 2.302704 46 1 0 3.126134 -0.275773 -1.466833 47 1 0 7.228921 -0.172552 1.286144 48 1 0 5.285642 0.345995 -2.503511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431140 0.000000 3 F 8.721169 4.673638 0.000000 4 O 4.522103 4.239977 6.279265 0.000000 5 N 4.942332 3.366747 6.041697 2.975199 0.000000 6 N 2.557715 5.334870 8.665464 3.075121 4.852499 7 N 5.854576 4.486233 6.287077 2.842118 1.350110 8 N 7.009097 4.506515 5.881882 4.799374 2.183728 9 N 9.329630 12.816807 15.680999 9.467121 11.204532 10 C 3.788356 2.866478 5.650268 1.405870 2.456100 11 C 2.830360 3.121589 6.343818 2.384487 3.809189 12 C 3.544993 2.882660 6.362340 2.397899 1.444871 13 C 4.969662 2.361766 4.123880 2.411196 2.823168 14 C 3.953963 4.148037 6.361338 2.803682 4.993016 15 C 1.743805 4.156429 7.804039 2.978352 4.288660 16 C 5.208512 1.352435 3.580241 3.719489 3.281717 17 C 6.196501 3.606473 3.604841 2.741676 3.627361 18 C 2.533882 6.248157 9.919723 4.310854 5.658342 19 C 6.518443 2.334352 2.339793 4.850027 4.315241 20 C 7.350025 4.101380 2.349859 4.126920 4.586538 21 C 5.786230 3.394202 5.781256 4.212381 1.339189 22 C 1.710787 5.992979 10.103439 5.031234 5.788237 23 C 7.460354 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621291 11.064238 5.107910 6.655882 25 C 6.973533 4.993363 6.160694 4.057593 2.083715 26 C 4.694500 8.699785 12.364144 6.454746 7.741168 27 C 4.962214 8.051400 10.994311 4.856210 6.813989 28 C 6.065376 9.971502 13.457530 7.380577 8.789943 29 C 6.276756 9.409226 12.205233 6.025997 7.982444 30 C 6.749416 10.294712 13.389489 7.200029 8.901705 31 C 8.172472 11.682672 14.641550 8.428043 10.155252 32 H 2.789560 2.395101 6.057112 3.295463 4.034118 33 H 3.240574 3.871196 7.397571 2.523566 2.072565 34 H 3.183478 2.296040 6.430381 3.339084 2.055231 35 H 4.384615 4.979919 6.916350 2.506293 5.178962 36 H 4.821521 3.970785 5.429575 3.086540 5.112261 37 H 3.909513 4.675129 7.043739 3.828528 5.900425 38 H 5.132734 4.527242 6.306940 0.971598 2.521958 39 H 6.389900 4.478686 4.486872 2.328356 3.895426 40 H 6.936092 2.573928 2.602825 5.817371 4.982287 41 H 8.297621 5.180735 2.588622 4.749471 5.411934 42 H 5.647346 2.983574 5.846437 4.863026 2.123997 43 H 2.443170 6.796126 11.060203 6.060584 6.583537 44 H 7.927240 5.987034 6.570649 4.656489 3.121263 45 H 4.424294 8.665481 12.604112 6.933536 7.927269 46 H 4.889415 7.439689 10.073863 3.961036 6.204004 47 H 6.763420 10.822309 14.447695 8.406647 9.668216 48 H 7.096964 9.889633 12.319926 6.203511 8.333880 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022586 2.251759 0.000000 9 N 7.588301 10.907424 12.993760 0.000000 10 C 3.203603 2.955884 4.401571 10.335906 0.000000 11 C 2.479068 4.452975 5.824482 10.007230 1.553615 12 C 3.571678 2.419927 3.593915 10.417871 1.543447 13 C 4.634503 3.282756 4.147013 11.753361 1.526402 14 C 2.980109 5.376517 6.881294 10.009053 2.538993 15 C 1.294806 4.923763 6.454155 8.844157 2.525775 16 C 5.503390 4.073989 4.243042 12.870096 2.558148 17 C 5.433197 3.603204 4.520626 12.107358 2.540244 18 C 1.375602 6.059651 7.810436 6.845169 4.387779 19 C 6.825221 4.961055 4.703913 14.153543 3.846276 20 C 6.768048 4.570364 4.956959 13.451851 3.829383 21 C 6.077091 2.197288 1.320604 12.465395 3.520359 22 C 2.309027 6.450715 7.899273 7.753630 4.738970 23 C 7.344333 5.143715 5.022613 14.391909 4.310510 24 C 2.447716 6.828984 8.740616 5.378872 5.501710 25 C 6.504358 1.320374 1.351967 12.056248 4.057658 26 C 3.733670 7.964301 9.783029 4.820106 6.772562 27 C 2.818810 6.726154 8.820992 4.821162 5.583860 28 C 4.864077 8.859489 10.766855 3.501709 7.874913 29 C 4.200173 7.760729 9.897582 3.502327 6.875016 30 C 5.054681 8.772020 10.823393 2.586346 7.923615 31 C 6.447318 9.923549 12.000336 1.159432 9.242821 32 H 3.318513 4.918134 5.905811 10.903843 2.133096 33 H 3.009277 2.714335 4.196644 9.447870 2.149971 34 H 3.970105 3.295145 3.911262 11.019824 2.194021 35 H 2.724924 5.315167 7.083213 9.201418 2.808497 36 H 4.012180 5.451098 6.766319 10.954648 2.749903 37 H 3.220528 6.383689 7.831304 10.052198 3.485320 38 H 3.785402 2.023708 4.124761 9.701145 1.926957 39 H 5.190217 3.553057 4.895194 11.388060 2.706831 40 H 7.567109 5.763440 5.184498 15.004702 4.704684 41 H 7.498287 5.178845 5.597484 13.841120 4.699171 42 H 6.380123 3.221573 2.148081 13.023951 3.914676 43 H 3.348277 7.279875 8.623225 7.724594 5.746872 44 H 7.235156 2.096529 2.143890 12.302888 4.891474 45 H 4.094132 8.310458 9.963881 5.620195 7.047778 46 H 2.436316 6.033419 8.186804 5.638310 4.822959 47 H 5.827648 9.778955 11.618018 3.482618 8.843519 48 H 4.826863 7.952623 10.154617 3.483842 7.215698 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056051 0.000000 15 C 1.500022 2.874118 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844050 4.482838 17 C 3.536634 3.650110 1.392175 3.571941 4.870412 18 C 3.659602 4.394539 5.859304 4.258459 2.213747 19 C 4.437280 4.369051 2.443102 4.855186 5.814929 20 C 4.710689 4.804969 2.431594 4.632980 6.124949 21 C 4.792900 2.523497 3.431476 5.994571 5.374463 22 C 3.902165 4.470796 6.135973 4.769229 2.429484 23 C 5.049417 5.067309 2.784127 5.159040 6.496034 24 C 4.918522 5.535113 6.990657 5.288246 3.573483 25 C 5.581916 3.463482 3.999214 6.491247 6.155766 26 C 6.147306 6.638909 8.275030 6.577970 4.716046 27 C 5.190250 5.836611 7.009427 5.292754 4.106866 28 C 7.333153 7.781342 9.375349 7.636083 5.959617 29 C 6.548329 7.106774 8.274740 6.556231 5.488582 30 C 7.509686 7.990269 9.379769 7.630769 6.286762 31 C 8.881307 9.318986 10.677042 8.928596 7.695302 32 H 1.090549 2.804209 2.630062 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166254 2.623094 34 H 2.715430 1.085561 2.893358 4.193993 3.011088 35 H 2.152355 4.157822 3.520298 1.086954 2.717770 36 H 2.163876 4.222334 2.680978 1.088709 3.431960 37 H 2.157855 4.687464 3.995523 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753729 3.735311 39 H 3.714894 3.897703 2.124624 3.555819 4.884035 40 H 5.154906 5.039776 3.415740 5.647365 6.464767 41 H 5.585544 5.718327 3.413964 5.322382 6.973640 42 H 4.943573 2.859406 3.756046 6.230390 5.513552 43 H 4.933835 5.327181 7.129312 5.814307 3.485491 44 H 6.436400 4.443110 4.781293 7.211871 7.010415 45 H 6.334665 6.777428 8.535769 6.905228 4.843905 46 H 4.534674 5.273801 6.173974 4.508188 3.698187 47 H 8.271246 8.664097 10.352602 8.618376 6.853761 48 H 7.007785 7.566782 8.529142 6.864891 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742694 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080272 2.420736 0.000000 21 C 3.408048 4.183945 6.830054 4.136332 4.805895 22 C 6.629353 7.218008 1.368512 7.983004 8.491154 23 C 2.357884 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712994 1.466531 9.227954 9.081448 25 C 4.524536 4.140076 7.341900 5.119402 4.771192 26 C 9.088645 9.062314 2.503127 10.449557 10.429618 27 C 8.083620 7.493254 2.473753 9.371958 8.858401 28 C 10.279468 10.050055 3.768673 11.630488 11.427491 29 C 9.398937 8.655126 3.749947 10.668686 10.007305 30 C 10.423454 9.872606 4.258852 11.734938 11.240875 31 C 11.765864 11.086597 5.685747 13.061321 12.442756 32 H 2.761964 3.826877 4.305870 3.979016 4.792615 33 H 4.117499 4.453789 3.623411 5.440113 5.704457 34 H 2.948089 4.201562 4.643207 4.234828 5.203655 35 H 4.563087 3.784572 4.041444 5.579349 4.944282 36 H 3.389071 2.933425 5.317400 4.164098 3.785493 37 H 4.564717 4.566465 4.301992 5.517958 5.515592 38 H 3.951066 2.847704 4.891045 4.997436 4.156178 39 H 3.342784 1.079644 6.516419 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402611 41 H 3.828561 2.159493 8.837107 3.391125 1.079587 42 H 3.348702 4.695161 7.058869 4.013372 5.210074 43 H 7.541525 8.249664 2.209994 8.886750 9.511144 44 H 5.392490 4.653828 8.080506 5.858768 5.166820 45 H 9.207547 9.450924 2.733347 10.575016 10.795970 46 H 7.326693 6.542245 2.658615 8.566906 7.892391 47 H 11.205706 11.074145 4.641507 12.567270 12.451734 48 H 9.739408 8.740332 4.614600 10.950973 10.054642 21 22 23 24 25 21 C 0.000000 22 C 6.790622 0.000000 23 C 4.761894 8.799295 0.000000 24 C 7.886263 2.532456 9.735855 0.000000 25 C 2.086434 7.654698 5.205122 8.112669 0.000000 26 C 8.909250 3.020015 11.032706 1.398887 9.208968 27 C 8.119668 3.764363 9.686138 1.398585 8.008371 28 C 9.988925 4.399598 12.127848 2.417356 10.085480 29 C 9.289144 4.943651 10.911648 2.417915 8.997995 30 C 10.165451 5.203435 12.077615 2.792527 9.993176 31 C 11.419126 6.606940 13.342037 4.219441 11.104226 32 H 4.767979 4.222392 4.826353 5.677432 5.908832 33 H 3.239562 3.778668 6.088962 4.650593 3.879577 34 H 2.642877 4.400788 5.188586 5.927315 4.126345 35 H 6.314429 4.843178 5.707576 4.821366 6.492532 36 H 5.973649 5.788566 4.300940 6.341785 6.424282 37 H 6.864329 4.693504 5.911400 5.330647 7.509960 38 H 3.744683 5.588621 5.044687 5.591328 3.222823 39 H 4.670518 7.182329 3.363508 7.316383 4.219315 40 H 4.586931 8.499815 2.156208 9.956157 5.816180 41 H 5.638004 9.353352 2.136689 9.739558 5.280767 42 H 1.077129 6.817845 4.894087 8.228470 3.142867 43 H 7.506528 1.076265 9.766445 2.938547 8.438330 44 H 3.127194 8.502538 5.730895 8.723102 1.077017 45 H 9.006272 2.722198 11.278166 2.156295 9.524829 46 H 7.535440 4.024993 8.783420 2.139035 7.321196 47 H 10.824828 5.058444 13.115060 3.397051 10.979350 48 H 9.656398 5.881787 11.060946 3.397835 9.151043 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799494 6.116269 8.060038 7.490505 8.366444 33 H 5.699299 4.992782 6.805554 6.224020 7.036287 34 H 6.921548 6.437997 8.156812 7.749745 8.526900 35 H 6.170810 4.572733 7.095845 5.753409 6.921187 36 H 7.649801 6.266578 8.689809 7.495007 8.626089 37 H 6.513962 5.464315 7.587840 6.704093 7.674505 38 H 6.889897 5.285985 7.752672 6.363182 7.526854 39 H 8.694262 6.918797 9.574097 7.988528 9.264295 40 H 11.120951 10.205877 12.350380 11.529944 12.542404 41 H 11.113012 9.383774 12.036158 10.452906 11.739924 42 H 9.186229 8.616977 10.345212 9.841849 10.648088 43 H 2.911297 4.307348 4.244282 5.305652 5.283323 44 H 9.822264 8.478744 10.597147 9.360055 10.388490 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763169 0.000000 33 H 8.353798 3.321067 0.000000 34 H 9.896296 2.563570 1.772995 0.000000 35 H 8.156651 3.051466 4.239083 4.683857 0.000000 36 H 9.894951 2.504063 4.717407 4.515154 1.770931 37 H 8.972059 2.479230 4.892862 4.822440 1.768374 38 H 8.698511 4.021748 2.540861 3.480893 3.450642 39 H 10.410088 4.273444 4.487585 4.651952 3.447237 40 H 13.895271 4.515573 6.118433 4.701899 6.463251 41 H 12.877297 5.761165 6.552452 6.205405 5.490131 42 H 11.947999 4.685830 3.632254 2.541239 6.706211 43 H 6.616600 5.156176 4.594610 5.160983 5.901276 44 H 11.411841 6.843174 4.766500 5.174297 7.101729 45 H 4.570689 6.835727 5.863865 6.895643 6.655798 46 H 4.585742 5.542420 4.546554 5.975124 3.686205 47 H 2.666960 8.938341 7.671250 8.973296 8.122397 48 H 2.667271 8.012595 6.738451 8.308623 5.950971 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931906 4.790585 0.000000 39 H 3.052683 4.603196 2.386699 0.000000 40 H 4.987687 6.187952 5.968677 4.938585 0.000000 41 H 4.433098 6.198563 4.711739 2.494348 4.285583 42 H 6.208429 6.989270 4.556685 5.338034 4.228559 43 H 6.830616 5.666817 6.563647 8.233912 9.337630 44 H 7.101278 8.264534 3.740180 4.576371 6.584149 45 H 7.984643 6.762937 7.384440 9.194487 11.159252 46 H 5.409865 4.812716 4.422627 5.913511 9.450843 47 H 9.684541 8.516990 8.763503 10.624100 13.250538 48 H 7.715660 7.083136 6.483028 7.969915 11.868089 41 42 43 44 45 41 H 0.000000 42 H 6.128289 0.000000 43 H 10.392201 7.464376 0.000000 44 H 5.476639 4.155445 9.289773 0.000000 45 H 11.552507 9.163561 2.249071 10.215478 0.000000 46 H 8.371009 8.092572 4.774359 7.764128 4.281443 47 H 13.082160 11.136187 4.693230 11.498723 2.449256 48 H 10.394307 10.294848 6.323547 9.404152 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252464113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854255226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3313 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3109 587. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000684 -0.000003335 -0.000002048 2 9 0.000000498 -0.000003566 -0.000000799 3 9 0.000000143 -0.000000189 -0.000000713 4 8 -0.000000128 0.000001283 0.000000523 5 7 -0.000000525 -0.000001957 0.000003111 6 7 0.000000427 0.000000151 -0.000001423 7 7 -0.000000957 -0.000000155 0.000004199 8 7 -0.000001001 -0.000002197 0.000004935 9 7 -0.000000362 0.000005228 0.000000583 10 6 -0.000000077 -0.000000336 0.000000124 11 6 0.000000521 -0.000000793 -0.000002026 12 6 -0.000000210 -0.000001917 0.000001339 13 6 0.000000177 -0.000000326 -0.000000254 14 6 0.000000675 0.000001091 -0.000003133 15 6 0.000000337 -0.000000958 -0.000001728 16 6 0.000000266 -0.000001846 -0.000000807 17 6 -0.000000089 0.000001350 0.000000077 18 6 0.000000428 -0.000000581 -0.000001311 19 6 0.000000123 -0.000001922 -0.000000912 20 6 -0.000000047 0.000001401 -0.000000068 21 6 -0.000000708 -0.000003008 0.000003451 22 6 0.000000495 -0.000002433 -0.000001706 23 6 0.000000253 -0.000000250 -0.000000382 24 6 0.000000093 0.000000598 -0.000000998 25 6 -0.000001473 -0.000000590 0.000005370 26 6 0.000000284 -0.000000028 -0.000001023 27 6 -0.000000044 0.000002485 -0.000000356 28 6 0.000000134 0.000001135 -0.000000745 29 6 -0.000000075 0.000003745 -0.000000052 30 6 -0.000000077 0.000002982 0.000000011 31 6 -0.000000438 0.000004155 0.000000293 32 1 0.000000659 -0.000001895 -0.000002466 33 1 -0.000000276 -0.000001721 0.000001664 34 1 -0.000000055 -0.000003216 0.000000830 35 1 0.000000516 0.000002264 -0.000002675 36 1 0.000000709 0.000001318 -0.000003329 37 1 0.000001052 0.000000716 -0.000004565 38 1 -0.000000574 0.000001508 0.000001896 39 1 -0.000000235 0.000002613 0.000000413 40 1 0.000000465 -0.000003173 -0.000001153 41 1 -0.000000169 0.000002692 0.000000135 42 1 -0.000000548 -0.000004439 0.000003182 43 1 0.000000566 -0.000003445 -0.000001676 44 1 -0.000001512 0.000000334 0.000006364 45 1 0.000000386 -0.000001549 -0.000001282 46 1 -0.000000054 0.000003053 -0.000000466 47 1 0.000000069 0.000000554 -0.000000640 48 1 -0.000000329 0.000005171 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001892 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 0.000000062 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= 4.32D-11 DEPred=-3.60D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.42847726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49634 0.50366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 -0.00000 0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 -0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 0.00000 0.00000 2.64119 R50 2.04161 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0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 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=-2.800670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570514 2.601819 2 9 0 -3.556454 -0.945754 1.733659 3 9 0 -6.924678 -0.955651 -1.506381 4 8 0 -0.782368 0.315542 -1.214387 5 7 0 -2.183185 1.986168 0.810096 6 7 0 1.563175 -1.044159 0.236812 7 7 0 -1.974619 2.727567 -0.298789 8 7 0 -3.796967 3.457339 0.804343 9 7 0 8.658702 0.774883 -1.744824 10 6 0 -1.502785 -0.184664 -0.115632 11 6 0 -0.864157 -1.546705 0.272597 12 6 0 -1.375815 0.813209 1.054989 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773674 -2.474252 -0.935799 15 6 0 0.491472 -1.365349 0.888588 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407587 -0.220039 -1.795905 18 6 0 2.655854 -0.935376 1.065365 19 6 0 -5.260858 -0.963151 0.138697 20 6 0 -4.734914 -0.405259 -2.157409 21 6 0 -3.278556 2.424597 1.443631 22 6 0 2.396175 -1.184068 2.385799 23 6 0 -5.638406 -0.773932 -1.178601 24 6 0 3.952384 -0.572937 0.483676 25 6 0 -2.967405 3.596913 -0.254034 26 6 0 5.120582 -0.540754 1.252546 27 6 0 4.028788 -0.250284 -0.875035 28 6 0 6.331266 -0.193762 0.685554 29 6 0 5.234912 0.097384 -1.453359 30 6 0 6.394917 0.127968 -0.674326 31 6 0 7.643807 0.485051 -1.264962 32 1 0 -1.519386 -1.987160 1.024908 33 1 0 -0.332466 1.112524 1.137377 34 1 0 -1.699284 0.378649 1.995717 35 1 0 -0.097710 -2.051131 -1.674387 36 1 0 -1.754212 -2.608777 -1.389379 37 1 0 -0.395094 -3.448623 -0.632403 38 1 0 -1.020621 1.253158 -1.304475 39 1 0 -2.679147 0.062818 -2.540887 40 1 0 -5.972219 -1.247818 0.898231 41 1 0 -5.068750 -0.268241 -3.174900 42 1 0 -3.646966 1.972248 2.349094 43 1 0 3.070680 -1.162179 3.224196 44 1 0 -3.088507 4.355633 -1.008780 45 1 0 5.089013 -0.794072 2.302681 46 1 0 3.126111 -0.275684 -1.466807 47 1 0 7.228938 -0.172640 1.286116 48 1 0 5.285615 0.346090 -2.503491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522104 4.239976 6.279265 0.000000 5 N 4.942339 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334870 8.665461 3.075116 4.852499 7 N 5.854580 4.486238 6.287086 2.842120 1.350110 8 N 7.009107 4.506518 5.881879 4.799371 2.183729 9 N 9.329630 12.816804 15.680986 9.467109 11.204522 10 C 3.788359 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809190 12 C 3.544999 2.882660 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148033 6.361334 2.803683 4.993016 15 C 1.743805 4.156430 7.804039 2.978350 4.288661 16 C 5.208517 1.352435 3.580241 3.719489 3.281719 17 C 6.196504 3.606473 3.604841 2.741676 3.627361 18 C 2.533882 6.248159 9.919722 4.310851 5.658346 19 C 6.518449 2.334353 2.339793 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586538 21 C 5.786241 3.394202 5.781250 4.212378 1.339189 22 C 1.710787 5.992985 10.103442 5.031233 5.788244 23 C 7.460359 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621292 11.064234 5.107904 6.655882 25 C 6.973539 4.993368 6.160700 4.057592 2.083716 26 C 4.694501 8.699796 12.364146 6.454752 7.741195 27 C 4.962212 8.051388 10.994297 4.856186 6.813955 28 C 6.065377 9.971510 13.457530 7.380579 8.789964 29 C 6.276754 9.409215 12.205217 6.025974 7.982411 30 C 6.749416 10.294710 13.389480 7.200019 8.901699 31 C 8.172472 11.682670 14.641539 8.428031 10.155244 32 H 2.789561 2.395099 6.057113 3.295463 4.034118 33 H 3.240578 3.871196 7.397572 2.523566 2.072565 34 H 3.183489 2.296039 6.430380 3.339085 2.055231 35 H 4.384614 4.979914 6.916343 2.506292 5.178961 36 H 4.821519 3.970779 5.429571 3.086543 5.112262 37 H 3.909509 4.675126 7.043736 3.828528 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936098 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411934 42 H 5.647361 2.983570 5.846424 4.863023 2.123997 43 H 2.443171 6.796134 11.060208 6.060582 6.583545 44 H 7.927245 5.987041 6.570658 4.656489 3.121263 45 H 4.424296 8.665500 12.604120 6.933551 7.927320 46 H 4.889412 7.439667 10.073842 3.960994 6.203941 47 H 6.763422 10.822323 14.447699 8.406656 9.668252 48 H 7.096962 9.889615 12.319903 6.203478 8.333827 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588300 10.907406 12.993748 0.000000 10 C 3.203601 2.955887 4.401569 10.335899 0.000000 11 C 2.479068 4.452977 5.824481 10.007227 1.553615 12 C 3.571679 2.419928 3.593915 10.417866 1.543447 13 C 4.634501 3.282762 4.147010 11.753351 1.526402 14 C 2.980109 5.376520 6.881291 10.009051 2.538993 15 C 1.294806 4.923762 6.454155 8.844156 2.525774 16 C 5.503389 4.073997 4.243042 12.870089 2.558148 17 C 5.433193 3.603211 4.520621 12.107345 2.540244 18 C 1.375602 6.059649 7.810440 6.845168 4.387779 19 C 6.825219 4.961064 4.703913 14.153535 3.846275 20 C 6.768044 4.570371 4.956954 13.451837 3.829383 21 C 6.077091 2.197288 1.320604 12.465389 3.520356 22 C 2.309027 6.450716 7.899283 7.753629 4.738972 23 C 7.344330 5.143723 5.022611 14.391897 4.310510 24 C 2.447715 6.828978 8.740617 5.378872 5.501708 25 C 6.504354 1.320374 1.351967 12.056229 4.057658 26 C 3.733668 7.964323 9.783062 4.820106 6.772570 27 C 2.818810 6.726110 8.820953 4.821162 5.583843 28 C 4.864076 8.859505 10.766882 3.501709 7.874918 29 C 4.200172 7.760685 9.897542 3.502327 6.875000 30 C 5.054680 8.772006 10.823386 2.586346 7.923609 31 C 6.447317 9.923532 12.000326 1.159432 9.242815 32 H 3.318514 4.918136 5.905810 10.903842 2.133096 33 H 3.009277 2.714334 4.196646 9.447866 2.149971 34 H 3.970109 3.295145 3.911263 11.019824 2.194021 35 H 2.724925 5.315168 7.083209 9.201417 2.808496 36 H 4.012180 5.451104 6.766316 10.954646 2.749904 37 H 3.220528 6.383691 7.831302 10.052198 3.485320 38 H 3.785397 2.023709 4.124758 9.701130 1.926957 39 H 5.190213 3.553061 4.895187 11.388045 2.706831 40 H 7.567108 5.763449 5.184500 15.004696 4.704684 41 H 7.498283 5.178853 5.597478 13.841103 4.699171 42 H 6.380126 3.221573 2.148081 13.023951 3.914672 43 H 3.348277 7.279876 8.623236 7.724595 5.746875 44 H 7.235151 2.096529 2.143890 12.302863 4.891475 45 H 4.094129 8.310505 9.963943 5.620195 7.047796 46 H 2.436317 6.033343 8.186732 5.638310 4.822929 47 H 5.827645 9.778987 11.618065 3.482617 8.843530 48 H 4.826863 7.952556 10.154552 3.483842 7.215674 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536634 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394543 5.859303 4.258458 2.213747 19 C 4.437279 4.369051 2.443102 4.855181 5.814929 20 C 4.710689 4.804968 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431472 5.994568 5.374465 22 C 3.902165 4.470802 6.135975 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159036 6.496033 24 C 4.918521 5.535115 6.990654 5.288245 3.573483 25 C 5.581916 3.463482 3.999217 6.491248 6.155766 26 C 6.147304 6.638932 8.275036 6.577957 4.716045 27 C 5.190248 5.836586 7.009410 5.292765 4.106865 28 C 7.333151 7.781360 9.375352 7.636071 5.959616 29 C 6.548328 7.106752 8.274724 6.556240 5.488581 30 C 7.509684 7.990267 9.379762 7.630768 6.286761 31 C 8.881305 9.318982 10.677034 8.928595 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157823 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727535 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714895 3.897703 2.124624 3.555820 4.884034 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585544 5.718327 3.413964 5.322380 6.973639 42 H 4.943570 2.859406 3.756038 6.230384 5.513556 43 H 4.933836 5.327187 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334662 6.777469 8.535783 6.905205 4.843903 46 H 4.534673 5.273754 6.173947 4.508214 3.698186 47 H 8.271243 8.664126 10.352610 8.618359 6.853760 48 H 7.007784 7.566745 8.529118 6.864908 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616372 6.742692 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408045 4.183939 6.830061 4.136328 4.805888 22 C 6.629357 7.218009 1.368512 7.983009 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712989 1.466531 9.227952 9.081442 25 C 4.524541 4.140078 7.341900 5.119408 4.771196 26 C 9.088652 9.062316 2.503127 10.449563 10.429619 27 C 8.083607 7.493236 2.473752 9.371945 8.858385 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398923 8.655107 3.749947 10.668672 10.007286 30 C 10.423449 9.872595 4.258852 11.734933 11.240864 31 C 11.765858 11.086584 5.685746 13.061314 12.442743 32 H 2.761964 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623415 5.440113 5.704457 34 H 2.948088 4.201562 4.643215 4.234827 5.203655 35 H 4.563081 3.784568 4.041444 5.579343 4.944276 36 H 3.389065 2.933425 5.317398 4.164092 3.785492 37 H 4.564715 4.566465 4.301989 5.517955 5.515591 38 H 3.951067 2.847704 4.891042 4.997438 4.156179 39 H 3.342784 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837105 3.391125 1.079587 42 H 3.348693 4.695151 7.058879 4.013362 5.210062 43 H 7.541531 8.249666 2.209994 8.886756 9.511146 44 H 5.392497 4.653832 8.080504 5.858777 5.166827 45 H 9.207562 9.450933 2.733346 10.575030 10.795978 46 H 7.326669 6.542218 2.658614 8.566884 7.892366 47 H 11.205716 11.074148 4.641507 12.567278 12.451736 48 H 9.739387 8.740305 4.614599 10.950952 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790634 0.000000 23 C 4.761888 8.799298 0.000000 24 C 7.886267 2.532456 9.735851 0.000000 25 C 2.086434 7.654703 5.205127 8.112665 0.000000 26 C 8.909284 3.020018 11.032709 1.398887 9.208995 27 C 8.119635 3.764361 9.686123 1.398585 8.008325 28 C 9.988952 4.399600 12.127848 2.417356 10.085500 29 C 9.289112 4.943650 10.911632 2.417915 8.997948 30 C 10.165448 5.203435 12.077606 2.792527 9.993163 31 C 11.419121 6.606940 13.342026 4.219441 11.104210 32 H 4.767977 4.222393 4.826354 5.677431 5.908834 33 H 3.239564 3.778673 6.088962 4.650595 3.879577 34 H 2.642877 4.400799 5.188585 5.927321 4.126345 35 H 6.314425 4.843177 5.707569 4.821364 6.492530 36 H 5.973644 5.788564 4.300935 6.341784 6.424285 37 H 6.864327 4.693499 5.911398 5.330644 7.509961 38 H 3.744681 5.588621 5.044688 5.591322 3.222822 39 H 4.670511 7.182329 3.363508 7.316376 4.219314 40 H 4.586928 8.499820 2.156208 9.956157 5.816187 41 H 5.637996 9.353353 2.136689 9.739551 5.280769 42 H 1.077129 6.817861 4.894075 8.228478 3.142867 43 H 7.506542 1.076265 9.766449 2.938547 8.438335 44 H 3.127194 8.502541 5.730903 8.723094 1.077017 45 H 9.006332 2.722202 11.278176 2.156294 9.524884 46 H 7.535378 4.024989 8.783397 2.139035 7.321117 47 H 10.824873 5.058447 13.115064 3.397051 10.979389 48 H 9.656345 5.881785 11.060922 3.397835 9.150969 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490506 8.366443 33 H 5.699327 4.992753 6.805575 6.223995 7.036285 34 H 6.921574 6.437980 8.156832 7.749729 8.526902 35 H 6.170798 4.572745 7.095835 5.753419 6.921186 36 H 7.649790 6.266588 8.689799 7.495016 8.626088 37 H 6.513940 5.464336 7.587822 6.704110 7.674504 38 H 6.889909 5.285951 7.752679 6.363149 7.526842 39 H 8.694263 6.918778 9.574095 7.988507 9.264283 40 H 11.120958 10.205865 12.350385 11.529932 12.542399 41 H 11.113011 9.383757 12.036154 10.452886 11.739911 42 H 9.186266 8.616951 10.345244 9.841824 10.648091 43 H 2.911301 4.307345 4.244285 5.305650 5.283324 44 H 9.822289 8.478694 10.597165 9.360002 10.388472 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353795 3.321064 0.000000 34 H 9.896297 2.563569 1.772995 0.000000 35 H 8.156650 3.051466 4.239085 4.683859 0.000000 36 H 9.894949 2.504063 4.717408 4.515153 1.770931 37 H 8.972059 2.479231 4.892862 4.822441 1.768374 38 H 8.698497 4.021748 2.540862 3.480893 3.450642 39 H 10.410074 4.273447 4.487585 4.651952 3.447234 40 H 13.895265 4.515572 6.118432 4.701898 6.463244 41 H 12.877282 5.761167 6.552452 6.205404 5.490125 42 H 11.948000 4.685827 3.632257 2.541239 6.706205 43 H 6.616601 5.156178 4.594615 5.160995 5.901275 44 H 11.411819 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835723 5.863913 6.895686 6.655777 46 H 4.585742 5.542422 4.546499 5.975087 3.686235 47 H 2.666960 8.938338 7.671284 8.973327 8.122381 48 H 2.667271 8.012596 6.738410 8.308595 5.950989 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052687 4.603197 2.386699 0.000000 40 H 4.987680 6.187949 5.968679 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208421 6.989266 4.556681 5.338025 4.228549 43 H 6.830615 5.666813 6.563647 8.233912 9.337637 44 H 7.101283 8.264535 3.740180 4.576373 6.584159 45 H 7.984623 6.762898 7.384467 9.194494 11.159266 46 H 5.409887 4.812760 4.422566 5.913480 9.450823 47 H 9.684525 8.516962 8.763520 10.624102 13.250547 48 H 7.715676 7.083167 6.482979 7.969885 11.868070 41 42 43 44 45 41 H 0.000000 42 H 6.128276 0.000000 43 H 10.392202 7.464395 0.000000 44 H 5.476645 4.155445 9.289776 0.000000 45 H 11.552512 9.163624 2.249081 10.215532 0.000000 46 H 8.370984 8.092519 4.774354 7.764043 4.281443 47 H 13.082160 11.136236 4.693235 11.498760 2.449257 48 H 10.394280 10.294803 6.323544 9.404069 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898403 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254127191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855918282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2405 761. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000618 -0.000003330 -0.000002087 2 9 0.000000399 -0.000003538 -0.000000921 3 9 0.000000199 -0.000000192 -0.000000679 4 8 -0.000000216 0.000001415 0.000000617 5 7 -0.000000680 -0.000001755 0.000003015 6 7 0.000000185 0.000000147 -0.000001355 7 7 -0.000000939 -0.000000138 0.000003877 8 7 -0.000001103 -0.000002414 0.000005233 9 7 -0.000000327 0.000005220 0.000000554 10 6 0.000000062 -0.000000339 -0.000000034 11 6 0.000000549 -0.000000687 -0.000001874 12 6 -0.000000176 -0.000001987 0.000001365 13 6 0.000000095 -0.000000283 -0.000000188 14 6 0.000000716 0.000001043 -0.000003194 15 6 0.000000552 -0.000001028 -0.000001828 16 6 0.000000227 -0.000001913 -0.000000555 17 6 -0.000000126 0.000001355 0.000000004 18 6 0.000000318 -0.000000593 -0.000001427 19 6 0.000000271 -0.000001911 -0.000000825 20 6 -0.000000054 0.000001409 -0.000000074 21 6 -0.000000839 -0.000003025 0.000003779 22 6 0.000000516 -0.000002499 -0.000001568 23 6 0.000000122 -0.000000221 -0.000000555 24 6 0.000000218 0.000000634 -0.000000948 25 6 -0.000001101 -0.000000694 0.000005231 26 6 0.000000297 -0.000000024 -0.000000930 27 6 0.000000054 0.000002516 -0.000000571 28 6 0.000000102 0.000001192 -0.000000774 29 6 0.000000034 0.000003675 0.000000019 30 6 -0.000000016 0.000003042 -0.000000254 31 6 -0.000000700 0.000004107 0.000000467 32 1 0.000000679 -0.000001902 -0.000002483 33 1 -0.000000318 -0.000001661 0.000001678 34 1 -0.000000025 -0.000003289 0.000000786 35 1 0.000000507 0.000002251 -0.000002658 36 1 0.000000713 0.000001326 -0.000003317 37 1 0.000001040 0.000000743 -0.000004563 38 1 -0.000000539 0.000001446 0.000001935 39 1 -0.000000223 0.000002608 0.000000417 40 1 0.000000442 -0.000003181 -0.000001150 41 1 -0.000000165 0.000002696 0.000000139 42 1 -0.000000494 -0.000004394 0.000003064 43 1 0.000000603 -0.000003421 -0.000001637 44 1 -0.000001527 0.000000376 0.000006321 45 1 0.000000372 -0.000001477 -0.000001286 46 1 -0.000000059 0.000002991 -0.000000458 47 1 0.000000078 0.000000610 -0.000000593 48 1 -0.000000342 0.000005098 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006321 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000053 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.23D-11 DEPred=-2.80D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.96621220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51398 0.48602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 0.00000 -0.00000 1.83605 R7 2.55134 0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 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D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 -0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 -0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 -0.00000 -0.00000 0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D111 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 -0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 -0.00000 0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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=-1.588341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570502 2.601818 2 9 0 -3.556456 -0.945766 1.733655 3 9 0 -6.924675 -0.955654 -1.506390 4 8 0 -0.782369 0.315554 -1.214381 5 7 0 -2.183194 1.986167 0.810107 6 7 0 1.563178 -1.044156 0.236810 7 7 0 -1.974627 2.727572 -0.298774 8 7 0 -3.796982 3.457332 0.804355 9 7 0 8.658711 0.774858 -1.744830 10 6 0 -1.502786 -0.184660 -0.115629 11 6 0 -0.864155 -1.546700 0.272595 12 6 0 -1.375821 0.813209 1.054997 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773670 -2.474242 -0.935805 15 6 0 0.491474 -1.365343 0.888586 16 6 0 -3.929330 -0.768460 0.445785 17 6 0 -3.407585 -0.220029 -1.795905 18 6 0 2.655856 -0.935371 1.065363 19 6 0 -5.260857 -0.963159 0.138689 20 6 0 -4.734912 -0.405252 -2.157412 21 6 0 -3.278570 2.424588 1.443640 22 6 0 2.396176 -1.184057 2.385797 23 6 0 -5.638403 -0.773933 -1.178607 24 6 0 3.952387 -0.572937 0.483673 25 6 0 -2.967416 3.596914 -0.254018 26 6 0 5.120581 -0.540728 1.252549 27 6 0 4.028798 -0.250316 -0.875045 28 6 0 6.331266 -0.193743 0.685556 29 6 0 5.234924 0.097346 -1.453369 30 6 0 6.394924 0.127955 -0.674330 31 6 0 7.643815 0.485031 -1.264967 32 1 0 -1.519383 -1.987159 1.024905 33 1 0 -0.332474 1.112527 1.137389 34 1 0 -1.699292 0.378644 1.995722 35 1 0 -0.097709 -2.051117 -1.674391 36 1 0 -1.754209 -2.608769 -1.389384 37 1 0 -0.395087 -3.448613 -0.632413 38 1 0 -1.020623 1.253170 -1.304464 39 1 0 -2.679145 0.062834 -2.540884 40 1 0 -5.972219 -1.247832 0.898221 41 1 0 -5.068746 -0.268228 -3.174902 42 1 0 -3.646981 1.972234 2.349099 43 1 0 3.070680 -1.162167 3.224195 44 1 0 -3.088519 4.355637 -1.008761 45 1 0 5.089007 -0.794019 2.302691 46 1 0 3.126125 -0.275735 -1.466822 47 1 0 7.228934 -0.172600 1.286124 48 1 0 5.285632 0.346026 -2.503507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431146 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522098 4.239977 6.279265 0.000000 5 N 4.942331 3.366752 6.041697 2.975199 0.000000 6 N 2.557715 5.334873 8.665462 3.075118 4.852508 7 N 5.854571 4.486241 6.287087 2.842120 1.350110 8 N 7.009100 4.506520 5.881875 4.799370 2.183729 9 N 9.329630 12.816813 15.680990 9.467118 11.204547 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544991 2.882661 6.362339 2.397900 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823169 14 C 3.953965 4.148029 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978348 4.288662 16 C 5.208517 1.352435 3.580241 3.719489 3.281720 17 C 6.196502 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248163 9.919723 4.310851 5.658352 19 C 6.518449 2.334353 2.339793 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786235 3.394204 5.781246 4.212377 1.339189 22 C 1.710787 5.992987 10.103443 5.031228 5.788243 23 C 7.460359 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621298 11.064235 5.107907 6.655894 25 C 6.973530 4.993370 6.160698 4.057592 2.083716 26 C 4.694501 8.699798 12.364146 6.454748 7.741194 27 C 4.962213 8.051400 10.994302 4.856200 6.813988 28 C 6.065376 9.971514 13.457530 7.380578 8.789969 29 C 6.276755 9.409227 12.205223 6.025988 7.982446 30 C 6.749416 10.294718 13.389483 7.200026 8.901720 31 C 8.172472 11.682678 14.641542 8.428039 10.155267 32 H 2.789562 2.395098 6.057115 3.295463 4.034117 33 H 3.240567 3.871196 7.397571 2.523567 2.072565 34 H 3.183484 2.296040 6.430379 3.339085 2.055231 35 H 4.384618 4.979911 6.916338 2.506293 5.178961 36 H 4.821522 3.970773 5.429567 3.086546 5.112261 37 H 3.909516 4.675122 7.043735 3.828528 5.900425 38 H 5.132727 4.527244 6.306941 0.971598 2.521957 39 H 6.389900 4.478686 4.486872 2.328356 3.895422 40 H 6.936099 2.573928 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749471 5.411931 42 H 5.647356 2.983570 5.846418 4.863022 2.123997 43 H 2.443170 6.796136 11.060209 6.060577 6.583542 44 H 7.927236 5.987044 6.570658 4.656488 3.121263 45 H 4.424295 8.665498 12.604118 6.933541 7.927304 46 H 4.889414 7.439683 10.073850 3.961019 6.203989 47 H 6.763421 10.822324 14.447697 8.406651 9.668248 48 H 7.096963 9.889630 12.319911 6.203499 8.333874 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022593 2.251759 0.000000 9 N 7.588300 10.907431 12.993779 0.000000 10 C 3.203605 2.955887 4.401568 10.335908 0.000000 11 C 2.479068 4.452978 5.824481 10.007228 1.553616 12 C 3.571688 2.419928 3.593915 10.417885 1.543447 13 C 4.634503 3.282763 4.147008 11.753358 1.526402 14 C 2.980105 5.376521 6.881289 10.009045 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525774 16 C 5.503391 4.073999 4.243042 12.870097 2.558148 17 C 5.433194 3.603210 4.520616 12.107350 2.540244 18 C 1.375602 6.059653 7.810447 6.845168 4.387781 19 C 6.825221 4.961066 4.703911 14.153541 3.846275 20 C 6.768045 4.570371 4.956947 13.451840 3.829383 21 C 6.077101 2.197288 1.320604 12.465417 3.520355 22 C 2.309027 6.450712 7.899282 7.753629 4.738970 23 C 7.344331 5.143724 5.022606 14.391902 4.310510 24 C 2.447715 6.828988 8.740631 5.378872 5.501713 25 C 6.504362 1.320374 1.351967 12.056258 4.057658 26 C 3.733669 7.964318 9.783061 4.820105 6.772569 27 C 2.818810 6.726145 8.820990 4.821162 5.583856 28 C 4.864077 8.859506 10.766887 3.501709 7.874919 29 C 4.200173 7.760722 9.897583 3.502326 6.875014 30 C 5.054680 8.772026 10.823410 2.586346 7.923617 31 C 6.447317 9.923555 12.000354 1.159432 9.242823 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009289 2.714333 4.196646 9.447889 2.149971 34 H 3.970119 3.295145 3.911263 11.019842 2.194021 35 H 2.724922 5.315169 7.083207 9.201412 2.808496 36 H 4.012178 5.451105 6.766313 10.954641 2.749904 37 H 3.220522 6.383692 7.831300 10.052186 3.485320 38 H 3.785401 2.023709 4.124757 9.701145 1.926958 39 H 5.190213 3.553059 4.895181 11.388049 2.706831 40 H 7.567110 5.763452 5.184500 15.004702 4.704684 41 H 7.498283 5.178852 5.597470 13.841106 4.699171 42 H 6.380136 3.221573 2.148081 13.023979 3.914670 43 H 3.348277 7.279870 8.623235 7.724594 5.746872 44 H 7.235157 2.096529 2.143890 12.302893 4.891475 45 H 4.094130 8.310484 9.963924 5.620194 7.047789 46 H 2.436317 6.033396 8.186785 5.638310 4.822950 47 H 5.827646 9.778979 11.618060 3.482617 8.843528 48 H 4.826863 7.952608 10.154607 3.483841 7.215692 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482839 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394549 5.859305 4.258456 2.213747 19 C 4.437278 4.369051 2.443102 4.855178 5.814930 20 C 4.710690 4.804967 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374467 22 C 3.902165 4.470801 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496034 24 C 4.918521 5.535126 6.990657 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147304 6.638931 8.275035 6.577961 4.716045 27 C 5.190249 5.836614 7.009420 5.292754 4.106865 28 C 7.333152 7.781364 9.375353 7.636073 5.959617 29 C 6.548328 7.106779 8.274734 6.556229 5.488582 30 C 7.509685 7.990283 9.379768 7.630763 6.286761 31 C 8.881305 9.319000 10.677040 8.928589 7.695301 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623095 34 H 2.715432 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714896 3.897702 2.124624 3.555822 4.884033 40 H 5.154905 5.039776 3.415740 5.647356 6.464768 41 H 5.585545 5.718326 3.413964 5.322380 6.973640 42 H 4.943570 2.859407 3.756034 6.230382 5.513559 43 H 4.933836 5.327186 7.129315 5.814307 3.485492 44 H 6.436401 4.443111 4.781297 7.211872 7.010413 45 H 6.334663 6.777457 8.535778 6.905215 4.843904 46 H 4.534674 5.273793 6.173962 4.508195 3.698186 47 H 8.271244 8.664124 10.352608 8.618364 6.853760 48 H 7.007784 7.566781 8.529133 6.864892 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366045 0.000000 18 C 6.616374 6.742692 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408043 4.183933 6.830068 4.136326 4.805882 22 C 6.629358 7.218007 1.368512 7.983010 8.491154 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712990 1.466531 9.227955 9.081443 25 C 4.524543 4.140074 7.341904 5.119409 4.771192 26 C 9.088652 9.062314 2.503127 10.449564 10.429618 27 C 8.083617 7.493244 2.473753 9.371953 8.858390 28 C 10.279475 10.050053 3.768673 11.630494 11.427488 29 C 9.398933 8.655115 3.749947 10.668680 10.007292 30 C 10.423456 9.872599 4.258852 11.734938 11.240867 31 C 11.765865 11.086589 5.685746 13.061319 12.442746 32 H 2.761965 3.826882 4.305870 3.979018 4.792619 33 H 4.117499 4.453788 3.623422 5.440113 5.704457 34 H 2.948088 4.201561 4.643223 4.234827 5.203653 35 H 4.563078 3.784565 4.041443 5.579339 4.944273 36 H 3.389061 2.933426 5.317397 4.164087 3.785492 37 H 4.564713 4.566466 4.301986 5.517953 5.515592 38 H 3.951067 2.847704 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695145 7.058888 4.013357 5.210055 43 H 7.541532 8.249664 2.209994 8.886758 9.511145 44 H 5.392498 4.653829 8.080508 5.858779 5.166824 45 H 9.207559 9.450928 2.733346 10.575027 10.795973 46 H 7.326683 6.542230 2.658615 8.566895 7.892376 47 H 11.205715 11.074145 4.641507 12.567278 12.451734 48 H 9.739400 8.740317 4.614600 10.950963 10.054625 21 22 23 24 25 21 C 0.000000 22 C 6.790635 0.000000 23 C 4.761883 8.799298 0.000000 24 C 7.886281 2.532456 9.735853 0.000000 25 C 2.086434 7.654700 5.205126 8.112676 0.000000 26 C 8.909284 3.020017 11.032708 1.398887 9.208991 27 C 8.119670 3.764362 9.686130 1.398585 8.008362 28 C 9.988959 4.399599 12.127848 2.417356 10.085503 29 C 9.289149 4.943650 10.911639 2.417915 8.997989 30 C 10.165472 5.203435 12.077610 2.792527 9.993185 31 C 11.419147 6.606939 13.342030 4.219440 11.104236 32 H 4.767976 4.222393 4.826356 5.677431 5.908834 33 H 3.239565 3.778670 6.088962 4.650609 3.879576 34 H 2.642878 4.400801 5.188584 5.927332 4.126345 35 H 6.314423 4.843179 5.707565 4.821362 6.492529 36 H 5.973641 5.788565 4.300932 6.341781 6.424284 37 H 6.864325 4.693501 5.911396 5.330637 7.509960 38 H 3.744680 5.588615 5.044688 5.591326 3.222821 39 H 4.670506 7.182326 3.363508 7.316377 4.219309 40 H 4.586927 8.499822 2.156208 9.956161 5.816189 41 H 5.637989 9.353351 2.136689 9.739552 5.280764 42 H 1.077129 6.817864 4.894069 8.228494 3.142867 43 H 7.506542 1.076265 9.766449 2.938547 8.438331 44 H 3.127194 8.502536 5.730903 8.723105 1.077017 45 H 9.006317 2.722200 11.278172 2.156295 9.524862 46 H 7.535427 4.024991 8.783407 2.139035 7.321171 47 H 10.824871 5.058445 13.115063 3.397051 10.979382 48 H 9.656394 5.881786 11.060932 3.397835 9.151026 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799493 6.116269 8.060036 7.490505 8.366443 33 H 5.699326 4.992787 6.805580 6.224029 7.036305 34 H 6.921576 6.438005 8.156838 7.749755 8.526919 35 H 6.170802 4.572734 7.095837 5.753409 6.921182 36 H 7.649793 6.266579 8.689800 7.495007 8.626084 37 H 6.513944 5.464315 7.587822 6.704090 7.674493 38 H 6.889903 5.285974 7.752677 6.363173 7.526853 39 H 8.694259 6.918785 9.574093 7.988515 9.264286 40 H 11.120959 10.205873 12.350387 11.529940 12.542405 41 H 11.113009 9.383761 12.036152 10.452891 11.739913 42 H 9.186269 8.616984 10.345252 9.841860 10.648115 43 H 2.911299 4.307346 4.244284 5.305651 5.283324 44 H 9.822283 8.478731 10.597166 9.360044 10.388495 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353816 3.321063 0.000000 34 H 9.896315 2.563568 1.772995 0.000000 35 H 8.156645 3.051466 4.239087 4.683860 0.000000 36 H 9.894944 2.504063 4.717409 4.515152 1.770931 37 H 8.972047 2.479231 4.892863 4.822441 1.768374 38 H 8.698510 4.021748 2.540861 3.480893 3.450642 39 H 10.410078 4.273449 4.487584 4.651950 3.447233 40 H 13.895271 4.515573 6.118433 4.701898 6.463240 41 H 12.877284 5.761170 6.552451 6.205403 5.490122 42 H 11.948026 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594611 5.160996 5.901276 44 H 11.411846 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835725 5.863898 6.895677 6.655786 46 H 4.585742 5.542421 4.546547 5.975121 3.686214 47 H 2.666959 8.938339 7.671281 8.973327 8.122386 48 H 2.667270 8.012595 6.738453 8.308627 5.950973 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987674 6.187946 5.968680 4.938585 0.000000 41 H 4.433099 6.198563 4.711739 2.494348 4.285583 42 H 6.208416 6.989264 4.556681 5.338019 4.228546 43 H 6.830616 5.666816 6.563640 8.233909 9.337639 44 H 7.101282 8.264535 3.740179 4.576368 6.584161 45 H 7.984631 6.762913 7.384452 9.194487 11.159265 46 H 5.409871 4.812726 4.422604 5.913493 9.450834 47 H 9.684529 8.516968 8.763513 10.624097 13.250548 48 H 7.715662 7.083138 6.483013 7.969897 11.868081 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392201 7.464398 0.000000 44 H 5.476641 4.155445 9.289770 0.000000 45 H 11.552507 9.163613 2.249077 10.215508 0.000000 46 H 8.370992 8.092564 4.774357 7.764099 4.281443 47 H 13.082157 11.136236 4.693233 11.498751 2.449256 48 H 10.394288 10.294849 6.323546 9.404129 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250932521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852723598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3467. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3467. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 617. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000692 -0.000003287 -0.000002091 2 9 0.000000389 -0.000003534 -0.000000912 3 9 0.000000134 -0.000000204 -0.000000697 4 8 -0.000000186 0.000001422 0.000000641 5 7 -0.000000619 -0.000001800 0.000003021 6 7 0.000000432 0.000000230 -0.000001464 7 7 -0.000000947 -0.000000350 0.000004018 8 7 -0.000001085 -0.000002369 0.000005082 9 7 -0.000000417 0.000005203 0.000000595 10 6 -0.000000049 -0.000000353 -0.000000007 11 6 0.000000458 -0.000000620 -0.000001990 12 6 -0.000000243 -0.000001842 0.000001339 13 6 0.000000016 -0.000000321 -0.000000205 14 6 0.000000700 0.000001007 -0.000003204 15 6 0.000000416 -0.000001141 -0.000001673 16 6 0.000000283 -0.000001892 -0.000000692 17 6 -0.000000053 0.000001335 0.000000140 18 6 0.000000356 -0.000000602 -0.000001233 19 6 0.000000304 -0.000001908 -0.000000793 20 6 -0.000000059 0.000001408 -0.000000097 21 6 -0.000000647 -0.000003054 0.000003669 22 6 0.000000530 -0.000002513 -0.000001691 23 6 0.000000165 -0.000000211 -0.000000518 24 6 0.000000174 0.000000626 -0.000000897 25 6 -0.000001268 -0.000000537 0.000005345 26 6 0.000000228 -0.000000069 -0.000000968 27 6 -0.000000048 0.000002507 -0.000000468 28 6 0.000000046 0.000001100 -0.000000543 29 6 -0.000000181 0.000003702 -0.000000128 30 6 -0.000000090 0.000003005 -0.000000115 31 6 -0.000000221 0.000004237 0.000000230 32 1 0.000000680 -0.000001899 -0.000002460 33 1 -0.000000311 -0.000001665 0.000001684 34 1 -0.000000003 -0.000003302 0.000000779 35 1 0.000000520 0.000002265 -0.000002665 36 1 0.000000724 0.000001331 -0.000003307 37 1 0.000001052 0.000000725 -0.000004555 38 1 -0.000000524 0.000001455 0.000001918 39 1 -0.000000243 0.000002595 0.000000408 40 1 0.000000433 -0.000003178 -0.000001152 41 1 -0.000000172 0.000002694 0.000000122 42 1 -0.000000520 -0.000004414 0.000003100 43 1 0.000000547 -0.000003418 -0.000001708 44 1 -0.000001517 0.000000378 0.000006306 45 1 0.000000388 -0.000001517 -0.000001324 46 1 -0.000000059 0.000003038 -0.000000467 47 1 0.000000121 0.000000572 -0.000000610 48 1 -0.000000326 0.000005167 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006306 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -1.05D-11 DEPred=-1.59D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.51223293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 -0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 -0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88444 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07475 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 -0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 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D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.060424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570517 2.601823 2 9 0 -3.556453 -0.945747 1.733662 3 9 0 -6.924679 -0.955653 -1.506377 4 8 0 -0.782366 0.315535 -1.214390 5 7 0 -2.183180 1.986170 0.810088 6 7 0 1.563174 -1.044159 0.236816 7 7 0 -1.974613 2.727565 -0.298799 8 7 0 -3.796959 3.457344 0.804331 9 7 0 8.658694 0.774898 -1.744824 10 6 0 -1.502784 -0.184667 -0.115633 11 6 0 -0.864158 -1.546707 0.272601 12 6 0 -1.375812 0.813210 1.054986 13 6 0 -2.968341 -0.395541 -0.486549 14 6 0 -0.773676 -2.474258 -0.935792 15 6 0 0.491471 -1.365350 0.888592 16 6 0 -3.929329 -0.768452 0.445791 17 6 0 -3.407586 -0.220046 -1.795905 18 6 0 2.655853 -0.935377 1.065368 19 6 0 -5.260858 -0.963148 0.138700 20 6 0 -4.734914 -0.405266 -2.157408 21 6 0 -3.278551 2.424603 1.443622 22 6 0 2.396175 -1.184071 2.385801 23 6 0 -5.638405 -0.773934 -1.178598 24 6 0 3.952382 -0.572936 0.483679 25 6 0 -2.967397 3.596913 -0.254046 26 6 0 5.120586 -0.540781 1.252540 27 6 0 4.028779 -0.250253 -0.875026 28 6 0 6.331268 -0.193786 0.685548 29 6 0 5.234902 0.097419 -1.453350 30 6 0 6.394913 0.127976 -0.674324 31 6 0 7.643801 0.485062 -1.264962 32 1 0 -1.519388 -1.987158 1.024914 33 1 0 -0.332463 1.112523 1.137372 34 1 0 -1.699282 0.378655 1.995715 35 1 0 -0.097712 -2.051141 -1.674381 36 1 0 -1.754215 -2.608785 -1.389370 37 1 0 -0.395096 -3.448628 -0.632392 38 1 0 -1.020618 1.253151 -1.304481 39 1 0 -2.679146 0.062807 -2.540888 40 1 0 -5.972219 -1.247811 0.898236 41 1 0 -5.068749 -0.268252 -3.174899 42 1 0 -3.646962 1.972257 2.349085 43 1 0 3.070680 -1.162182 3.224199 44 1 0 -3.088498 4.355632 -1.008795 45 1 0 5.089023 -0.794126 2.302669 46 1 0 3.126097 -0.275632 -1.466792 47 1 0 7.228945 -0.172686 1.286104 48 1 0 5.285599 0.346149 -2.503477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522107 4.239976 6.279265 0.000000 5 N 4.942344 3.366750 6.041700 2.975199 0.000000 6 N 2.557715 5.334867 8.665460 3.075114 4.852494 7 N 5.854585 4.486239 6.287089 2.842120 1.350110 8 N 7.009112 4.506519 5.881882 4.799372 2.183729 9 N 9.329629 12.816798 15.680981 9.467101 11.204508 10 C 3.788362 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545004 2.882660 6.362341 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823170 14 C 3.953959 4.148033 6.361333 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196506 3.606473 3.604841 2.741676 3.627362 18 C 2.533882 6.248158 9.919722 4.310850 5.658343 19 C 6.518449 2.334353 2.339794 4.850028 4.315245 20 C 7.350030 4.101380 2.349859 4.126920 4.586540 21 C 5.786246 3.394202 5.781251 4.212378 1.339189 22 C 1.710787 5.992985 10.103442 5.031235 5.788246 23 C 7.460360 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621289 11.064232 5.107901 6.655876 25 C 6.973544 4.993369 6.160704 4.057593 2.083716 26 C 4.694502 8.699798 12.364147 6.454755 7.741204 27 C 4.962211 8.051379 10.994290 4.856171 6.813929 28 C 6.065377 9.971510 13.457530 7.380580 8.789969 29 C 6.276753 9.409206 12.205210 6.025960 7.982384 30 C 6.749415 10.294705 13.389476 7.200013 8.901687 31 C 8.172471 11.682664 14.641534 8.428024 10.155230 32 H 2.789560 2.395098 6.057112 3.295463 4.034118 33 H 3.240583 3.871195 7.397572 2.523566 2.072565 34 H 3.183494 2.296039 6.430381 3.339085 2.055231 35 H 4.384613 4.979913 6.916342 2.506292 5.178961 36 H 4.821517 3.970779 5.429570 3.086544 5.112263 37 H 3.909505 4.675126 7.043736 3.828528 5.900426 38 H 5.132739 4.527242 6.306941 0.971598 2.521957 39 H 6.389904 4.478686 4.486872 2.328356 3.895426 40 H 6.936098 2.573928 2.602825 5.817371 4.982291 41 H 8.297626 5.180735 2.588621 4.749472 5.411936 42 H 5.647366 2.983569 5.846424 4.863023 2.123997 43 H 2.443171 6.796134 11.060208 6.060584 6.583547 44 H 7.927250 5.987042 6.570663 4.656490 3.121264 45 H 4.424297 8.665507 12.604124 6.933560 7.927343 46 H 4.889410 7.439653 10.073832 3.960969 6.203898 47 H 6.763423 10.822326 14.447700 8.406660 9.668265 48 H 7.096960 9.889601 12.319893 6.203457 8.333789 6 7 8 9 10 6 N 0.000000 7 N 5.198916 0.000000 8 N 7.022580 2.251759 0.000000 9 N 7.588299 10.907388 12.993730 0.000000 10 C 3.203599 2.955887 4.401570 10.335893 0.000000 11 C 2.479068 4.452978 5.824481 10.007226 1.553615 12 C 3.571675 2.419928 3.593915 10.417856 1.543447 13 C 4.634499 3.282764 4.147011 11.753345 1.526402 14 C 2.980110 5.376521 6.881291 10.009054 2.538993 15 C 1.294806 4.923762 6.454155 8.844155 2.525774 16 C 5.503387 4.073998 4.243044 12.870083 2.558147 17 C 5.433192 3.603214 4.520623 12.107339 2.540244 18 C 1.375602 6.059647 7.810437 6.845168 4.387778 19 C 6.825218 4.961066 4.703915 14.153529 3.846275 20 C 6.768043 4.570374 4.956956 13.451831 3.829383 21 C 6.077087 2.197288 1.320604 12.465374 3.520356 22 C 2.309027 6.450719 7.899285 7.753629 4.738973 23 C 7.344329 5.143726 5.022613 14.391892 4.310510 24 C 2.447715 6.828971 8.740610 5.378871 5.501706 25 C 6.504350 1.320374 1.351967 12.056209 4.057659 26 C 3.733667 7.964333 9.783073 4.820105 6.772573 27 C 2.818810 6.726080 8.820924 4.821162 5.583831 28 C 4.864074 8.859509 10.766887 3.501709 7.874919 29 C 4.200172 7.760654 9.897511 3.502327 6.874989 30 C 5.054679 8.771992 10.823372 2.586346 7.923604 31 C 6.447315 9.923516 12.000309 1.159432 9.242809 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009272 2.714333 4.196646 9.447854 2.149971 34 H 3.970106 3.295145 3.911263 11.019814 2.194021 35 H 2.724927 5.315168 7.083209 9.201419 2.808496 36 H 4.012182 5.451106 6.766317 10.954649 2.749904 37 H 3.220530 6.383692 7.831302 10.052204 3.485320 38 H 3.785394 2.023710 4.124758 9.701119 1.926958 39 H 5.190212 3.553064 4.895189 11.388038 2.706832 40 H 7.567106 5.763451 5.184502 15.004690 4.704684 41 H 7.498282 5.178856 5.597480 13.841098 4.699171 42 H 6.380122 3.221573 2.148081 13.023937 3.914671 43 H 3.348277 7.279878 8.623239 7.724595 5.746876 44 H 7.235146 2.096529 2.143890 12.302842 4.891476 45 H 4.094127 8.310529 9.963969 5.620195 7.047804 46 H 2.436318 6.033295 8.186686 5.638310 4.822909 47 H 5.827644 9.779001 11.618080 3.482617 8.843535 48 H 4.826863 7.952511 10.154506 3.483842 7.215658 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536633 3.650110 1.392175 3.571940 4.870411 18 C 3.659602 4.394541 5.859303 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431472 5.994568 5.374464 22 C 3.902165 4.470805 6.135976 4.769226 2.429484 23 C 5.049415 5.067310 2.784126 5.159036 6.496033 24 C 4.918520 5.535110 6.990651 5.288246 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147303 6.638939 8.275038 6.577952 4.716044 27 C 5.190248 5.836566 7.009401 5.292775 4.106864 28 C 7.333150 7.781363 9.375353 7.636068 5.959616 29 C 6.548327 7.106732 8.274714 6.556249 5.488581 30 C 7.509683 7.990258 9.379757 7.630770 6.286760 31 C 8.881303 9.318972 10.677028 8.928597 7.695300 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166254 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753730 3.735309 39 H 3.714895 3.897704 2.124624 3.555820 4.884034 40 H 5.154904 5.039776 3.415740 5.647360 6.464766 41 H 5.585544 5.718328 3.413964 5.322380 6.973639 42 H 4.943570 2.859406 3.756037 6.230384 5.513555 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436402 4.443111 4.781300 7.211874 7.010413 45 H 6.334660 6.777487 8.535790 6.905194 4.843902 46 H 4.534673 5.273720 6.173931 4.508231 3.698185 47 H 8.271242 8.664136 10.352613 8.618352 6.853759 48 H 7.007783 7.566716 8.529104 6.864921 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742691 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408045 4.183940 6.830058 4.136329 4.805889 22 C 6.629358 7.218010 1.368512 7.983009 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884226 7.712987 1.466531 9.227950 9.081441 25 C 4.524544 4.140081 7.341897 5.119411 4.771200 26 C 9.088654 9.062318 2.503127 10.449565 10.429621 27 C 8.083598 7.493227 2.473752 9.371937 8.858377 28 C 10.279474 10.050054 3.768673 11.630492 11.427489 29 C 9.398914 8.655098 3.749946 10.668664 10.007278 30 C 10.423445 9.872591 4.258851 11.734928 11.240860 31 C 11.765853 11.086579 5.685746 13.061309 12.442738 32 H 2.761964 3.826879 4.305871 3.979016 4.792615 33 H 4.117499 4.453789 3.623412 5.440114 5.704458 34 H 2.948089 4.201563 4.643213 4.234827 5.203655 35 H 4.563080 3.784567 4.041445 5.579342 4.944276 36 H 3.389065 2.933425 5.317399 4.164092 3.785492 37 H 4.564715 4.566465 4.301990 5.517955 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348693 4.695151 7.058877 4.013361 5.210062 43 H 7.541532 8.249667 2.209993 8.886757 9.511147 44 H 5.392499 4.653835 8.080501 5.858781 5.166832 45 H 9.207569 9.450939 2.733346 10.575035 10.795982 46 H 7.326656 6.542204 2.658614 8.566872 7.892354 47 H 11.205719 11.074151 4.641507 12.567281 12.451739 48 H 9.739374 8.740292 4.614599 10.950941 10.054604 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761889 8.799298 0.000000 24 C 7.886261 2.532456 9.735849 0.000000 25 C 2.086434 7.654705 5.205131 8.112658 0.000000 26 C 8.909294 3.020019 11.032710 1.398886 9.209005 27 C 8.119609 3.764360 9.686116 1.398585 8.008294 28 C 9.988957 4.399600 12.127848 2.417355 10.085505 29 C 9.289085 4.943649 10.911625 2.417915 8.997915 30 C 10.165436 5.203435 12.077602 2.792527 9.993148 31 C 11.419107 6.606939 13.342021 4.219440 11.104192 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239564 3.778676 6.088963 4.650589 3.879576 34 H 2.642877 4.400801 5.188585 5.927317 4.126346 35 H 6.314424 4.843177 5.707569 4.821366 6.492531 36 H 5.973645 5.788564 4.300935 6.341785 6.424287 37 H 6.864327 4.693497 5.911398 5.330646 7.509962 38 H 3.744680 5.588623 5.044688 5.591318 3.222822 39 H 4.670512 7.182330 3.363508 7.316375 4.219317 40 H 4.586929 8.499820 2.156208 9.956154 5.816190 41 H 5.637997 9.353354 2.136689 9.739550 5.280773 42 H 1.077129 6.817863 4.894074 8.228473 3.142867 43 H 7.506545 1.076265 9.766449 2.938547 8.438338 44 H 3.127194 8.502543 5.730908 8.723087 1.077017 45 H 9.006357 2.722204 11.278180 2.156294 9.524910 46 H 7.535337 4.024987 8.783386 2.139035 7.321068 47 H 10.824888 5.058448 13.115066 3.397051 10.979404 48 H 9.656305 5.881784 11.060911 3.397835 9.150920 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116271 8.060035 7.490506 8.366442 33 H 5.699335 4.992728 6.805579 6.223971 7.036274 34 H 6.921580 6.437962 8.156835 7.749712 8.526895 35 H 6.170793 4.572755 7.095831 5.753428 6.921188 36 H 7.649785 6.266597 8.689795 7.495024 8.626090 37 H 6.513931 5.464352 7.587816 6.704125 7.674508 38 H 6.889915 5.285930 7.752681 6.363128 7.526833 39 H 8.694265 6.918769 9.574095 7.988497 9.264278 40 H 11.120960 10.205858 12.350385 11.529924 12.542395 41 H 11.113013 9.383750 12.036154 10.452879 11.739907 42 H 9.186276 8.616927 10.345249 9.841800 10.648081 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822299 8.478661 10.597169 9.359967 10.388456 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353783 3.321064 0.000000 34 H 9.896288 2.563569 1.772995 0.000000 35 H 8.156652 3.051466 4.239083 4.683859 0.000000 36 H 9.894951 2.504063 4.717408 4.515154 1.770931 37 H 8.972064 2.479232 4.892861 4.822441 1.768374 38 H 8.698487 4.021748 2.540862 3.480894 3.450641 39 H 10.410068 4.273446 4.487586 4.651953 3.447233 40 H 13.895260 4.515571 6.118432 4.701898 6.463244 41 H 12.877277 5.761166 6.552452 6.205405 5.490124 42 H 11.947987 4.685826 3.632258 2.541239 6.706205 43 H 6.616601 5.156178 4.594618 5.160997 5.901274 44 H 11.411799 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835721 5.863935 6.895703 6.655767 46 H 4.585742 5.542423 4.546458 5.975059 3.686255 47 H 2.666960 8.938337 7.671295 8.973336 8.122374 48 H 2.667270 8.012597 6.738377 8.308570 5.951003 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052687 4.603197 2.386700 0.000000 40 H 4.987680 6.187949 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208421 6.989266 4.556681 5.338025 4.228549 43 H 6.830614 5.666810 6.563649 8.233913 9.337637 44 H 7.101285 8.264537 3.740180 4.576376 6.584162 45 H 7.984613 6.762879 7.384482 9.194500 11.159271 46 H 5.409902 4.812788 4.422530 5.913466 9.450812 47 H 9.684518 8.516950 8.763528 10.624105 13.250550 48 H 7.715688 7.083190 6.482948 7.969871 11.868059 41 42 43 44 45 41 H 0.000000 42 H 6.128276 0.000000 43 H 10.392203 7.464398 0.000000 44 H 5.476651 4.155445 9.289778 0.000000 45 H 11.552516 9.163648 2.249086 10.215559 0.000000 46 H 8.370974 8.092481 4.774352 7.763991 4.281442 47 H 13.082162 11.136250 4.693238 11.498776 2.449257 48 H 10.394269 10.294767 6.323542 9.404016 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898400 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256129799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857920899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2257 1717. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000528 -0.000003397 -0.000002022 2 9 0.000000381 -0.000003535 -0.000000918 3 9 0.000000283 -0.000000181 -0.000000651 4 8 -0.000000301 0.000001428 0.000000639 5 7 -0.000000719 -0.000001843 0.000003050 6 7 0.000000038 0.000000074 -0.000001204 7 7 -0.000000809 -0.000000019 0.000003820 8 7 -0.000001086 -0.000002463 0.000005330 9 7 -0.000000487 0.000005167 0.000000615 10 6 0.000000193 -0.000000320 -0.000000062 11 6 0.000000563 -0.000000681 -0.000001745 12 6 -0.000000158 -0.000002026 0.000001341 13 6 0.000000139 -0.000000245 -0.000000120 14 6 0.000000746 0.000001050 -0.000003210 15 6 0.000000759 -0.000000926 -0.000002018 16 6 0.000000092 -0.000001929 -0.000000499 17 6 -0.000000158 0.000001373 -0.000000079 18 6 0.000000206 -0.000000599 -0.000001697 19 6 0.000000350 -0.000001897 -0.000000829 20 6 -0.000000089 0.000001406 -0.000000062 21 6 -0.000000950 -0.000002977 0.000003812 22 6 0.000000536 -0.000002476 -0.000001486 23 6 0.000000044 -0.000000245 -0.000000578 24 6 0.000000246 0.000000636 -0.000000983 25 6 -0.000001151 -0.000000749 0.000005156 26 6 0.000000211 -0.000000044 -0.000000893 27 6 0.000000035 0.000002516 -0.000000581 28 6 0.000000112 0.000001122 -0.000000480 29 6 -0.000000271 0.000003639 -0.000000083 30 6 -0.000000261 0.000002987 -0.000000237 31 6 -0.000000066 0.000004295 0.000000205 32 1 0.000000699 -0.000001916 -0.000002507 33 1 -0.000000339 -0.000001651 0.000001687 34 1 -0.000000024 -0.000003302 0.000000759 35 1 0.000000502 0.000002236 -0.000002651 36 1 0.000000712 0.000001325 -0.000003318 37 1 0.000001030 0.000000761 -0.000004566 38 1 -0.000000537 0.000001429 0.000001949 39 1 -0.000000197 0.000002627 0.000000409 40 1 0.000000448 -0.000003183 -0.000001163 41 1 -0.000000156 0.000002701 0.000000131 42 1 -0.000000463 -0.000004390 0.000003015 43 1 0.000000650 -0.000003411 -0.000001565 44 1 -0.000001514 0.000000371 0.000006324 45 1 0.000000390 -0.000001465 -0.000001280 46 1 -0.000000005 0.000002995 -0.000000425 47 1 0.000000151 0.000000621 -0.000000577 48 1 -0.000000303 0.000005112 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000066 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= -3.18D-12 DEPred=-1.06D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.46610637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32495 0.67505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R44 2.04226 0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R49 2.64119 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 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.589160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570504 2.601821 2 9 0 -3.556456 -0.945761 1.733657 3 9 0 -6.924675 -0.955655 -1.506389 4 8 0 -0.782367 0.315550 -1.214382 5 7 0 -2.183191 1.986168 0.810102 6 7 0 1.563177 -1.044157 0.236812 7 7 0 -1.974624 2.727571 -0.298780 8 7 0 -3.796978 3.457334 0.804348 9 7 0 8.658707 0.774866 -1.744830 10 6 0 -1.502786 -0.184661 -0.115629 11 6 0 -0.864156 -1.546701 0.272598 12 6 0 -1.375819 0.813210 1.054995 13 6 0 -2.968341 -0.395538 -0.486549 14 6 0 -0.773672 -2.474246 -0.935800 15 6 0 0.491474 -1.365344 0.888589 16 6 0 -3.929329 -0.768458 0.445786 17 6 0 -3.407585 -0.220034 -1.795905 18 6 0 2.655856 -0.935372 1.065364 19 6 0 -5.260857 -0.963157 0.138691 20 6 0 -4.734911 -0.405256 -2.157412 21 6 0 -3.278567 2.424592 1.443635 22 6 0 2.396176 -1.184059 2.385799 23 6 0 -5.638403 -0.773934 -1.178606 24 6 0 3.952386 -0.572936 0.483675 25 6 0 -2.967412 3.596913 -0.254026 26 6 0 5.120583 -0.540746 1.252546 27 6 0 4.028792 -0.250296 -0.875040 28 6 0 6.331267 -0.193758 0.685553 29 6 0 5.234917 0.097368 -1.453364 30 6 0 6.394921 0.127959 -0.674330 31 6 0 7.643811 0.485038 -1.264967 32 1 0 -1.519384 -1.987158 1.024908 33 1 0 -0.332472 1.112527 1.137385 34 1 0 -1.699290 0.378648 1.995721 35 1 0 -0.097710 -2.051123 -1.674387 36 1 0 -1.754210 -2.608773 -1.389378 37 1 0 -0.395089 -3.448617 -0.632406 38 1 0 -1.020621 1.253165 -1.304468 39 1 0 -2.679144 0.062827 -2.540885 40 1 0 -5.972219 -1.247828 0.898224 41 1 0 -5.068745 -0.268235 -3.174903 42 1 0 -3.646978 1.972239 2.349095 43 1 0 3.070681 -1.162168 3.224196 44 1 0 -3.088514 4.355636 -1.008771 45 1 0 5.089013 -0.794054 2.302683 46 1 0 3.126117 -0.275701 -1.466813 47 1 0 7.228938 -0.172630 1.286116 48 1 0 5.285622 0.346064 -2.503498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522099 4.239977 6.279265 0.000000 5 N 4.942334 3.366751 6.041698 2.975199 0.000000 6 N 2.557715 5.334872 8.665461 3.075117 4.852505 7 N 5.854574 4.486241 6.287088 2.842120 1.350110 8 N 7.009103 4.506519 5.881876 4.799370 2.183729 9 N 9.329630 12.816810 15.680987 9.467113 11.204539 10 C 3.788356 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544994 2.882661 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823169 14 C 3.953963 4.148030 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208518 1.352435 3.580241 3.719489 3.281720 17 C 6.196503 3.606473 3.604841 2.741676 3.627359 18 C 2.533882 6.248163 9.919723 4.310850 5.658350 19 C 6.518450 2.334353 2.339793 4.850028 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586537 21 C 5.786238 3.394203 5.781247 4.212377 1.339189 22 C 1.710787 5.992988 10.103443 5.031229 5.788244 23 C 7.460360 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621296 11.064234 5.107905 6.655890 25 C 6.973533 4.993370 6.160700 4.057592 2.083716 26 C 4.694501 8.699799 12.364146 6.454750 7.741199 27 C 4.962213 8.051395 10.994298 4.856191 6.813972 28 C 6.065376 9.971514 13.457530 7.380579 8.789972 29 C 6.276755 9.409222 12.205218 6.025980 7.982429 30 C 6.749416 10.294716 13.389480 7.200022 8.901713 31 C 8.172472 11.682676 14.641539 8.428035 10.155259 32 H 2.789562 2.395098 6.057114 3.295463 4.034117 33 H 3.240571 3.871196 7.397571 2.523566 2.072565 34 H 3.183486 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979911 6.916338 2.506293 5.178961 36 H 4.821521 3.970774 5.429567 3.086546 5.112262 37 H 3.909513 4.675123 7.043735 3.828528 5.900425 38 H 5.132729 4.527244 6.306942 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895423 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749472 5.411932 42 H 5.647359 2.983569 5.846419 4.863022 2.123997 43 H 2.443171 6.796137 11.060209 6.060578 6.583544 44 H 7.927239 5.987043 6.570659 4.656488 3.121263 45 H 4.424295 8.665502 12.604120 6.933547 7.927319 46 H 4.889413 7.439674 10.073843 3.961003 6.203962 47 H 6.763422 10.822327 14.447698 8.406654 9.668257 48 H 7.096962 9.889622 12.319904 6.203486 8.333850 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022590 2.251759 0.000000 9 N 7.588300 10.907421 12.993768 0.000000 10 C 3.203603 2.955887 4.401568 10.335904 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553616 12 C 3.571685 2.419928 3.593915 10.417879 1.543447 13 C 4.634502 3.282763 4.147008 11.753355 1.526402 14 C 2.980107 5.376521 6.881289 10.009047 2.538993 15 C 1.294806 4.923762 6.454156 8.844156 2.525774 16 C 5.503390 4.073999 4.243041 12.870093 2.558148 17 C 5.433193 3.603211 4.520617 12.107346 2.540244 18 C 1.375602 6.059652 7.810445 6.845168 4.387780 19 C 6.825220 4.961066 4.703911 14.153538 3.846275 20 C 6.768044 4.570372 4.956949 13.451837 3.829383 21 C 6.077098 2.197288 1.320604 12.465408 3.520355 22 C 2.309027 6.450714 7.899283 7.753629 4.738971 23 C 7.344330 5.143725 5.022607 14.391899 4.310510 24 C 2.447715 6.828985 8.740626 5.378872 5.501711 25 C 6.504359 1.320374 1.351967 12.056247 4.057658 26 C 3.733668 7.964325 9.783068 4.820105 6.772571 27 C 2.818810 6.726126 8.820972 4.821162 5.583849 28 C 4.864076 8.859510 10.766891 3.501709 7.874920 29 C 4.200173 7.760703 9.897563 3.502327 6.875007 30 C 5.054680 8.772018 10.823402 2.586346 7.923614 31 C 6.447317 9.923546 12.000344 1.159432 9.242820 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009285 2.714333 4.196646 9.447882 2.149971 34 H 3.970116 3.295145 3.911263 11.019837 2.194021 35 H 2.724923 5.315169 7.083207 9.201413 2.808496 36 H 4.012179 5.451105 6.766313 10.954643 2.749904 37 H 3.220523 6.383692 7.831300 10.052189 3.485320 38 H 3.785399 2.023709 4.124757 9.701138 1.926958 39 H 5.190212 3.553060 4.895182 11.388045 2.706831 40 H 7.567109 5.763451 5.184499 15.004699 4.704684 41 H 7.498283 5.178853 5.597472 13.841102 4.699171 42 H 6.380133 3.221573 2.148080 13.023970 3.914670 43 H 3.348277 7.279872 8.623236 7.724595 5.746873 44 H 7.235155 2.096529 2.143890 12.302882 4.891475 45 H 4.094129 8.310500 9.963942 5.620195 7.047794 46 H 2.436317 6.033365 8.186755 5.638310 4.822937 47 H 5.827646 9.778989 11.618071 3.482617 8.843531 48 H 4.826863 7.952580 10.154578 3.483842 7.215682 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394548 5.859304 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855178 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374467 22 C 3.902165 4.470802 6.135975 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496034 24 C 4.918521 5.535122 6.990655 5.288242 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147304 6.638936 8.275036 6.577957 4.716045 27 C 5.190248 5.836600 7.009414 5.292760 4.106865 28 C 7.333151 7.781366 9.375353 7.636070 5.959616 29 C 6.548328 7.106766 8.274728 6.556235 5.488581 30 C 7.509684 7.990278 9.379765 7.630764 6.286761 31 C 8.881305 9.318994 10.677037 8.928591 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193994 3.011095 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714896 3.897702 2.124624 3.555821 4.884033 40 H 5.154904 5.039776 3.415740 5.647357 6.464768 41 H 5.585545 5.718327 3.413964 5.322380 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513558 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334662 6.777468 8.535782 6.905207 4.843904 46 H 4.534674 5.273772 6.173952 4.508206 3.698186 47 H 8.271243 8.664130 10.352610 8.618359 6.853760 48 H 7.007784 7.566762 8.529124 6.864901 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742691 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183934 6.830067 4.136326 4.805883 22 C 6.629359 7.218008 1.368512 7.983010 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884231 7.712989 1.466531 9.227954 9.081442 25 C 4.524543 4.140076 7.341903 5.119409 4.771194 26 C 9.088654 9.062315 2.503127 10.449565 10.429618 27 C 8.083611 7.493238 2.473752 9.371948 8.858386 28 C 10.279476 10.050053 3.768673 11.630494 11.427489 29 C 9.398928 8.655109 3.749947 10.668675 10.007287 30 C 10.423453 9.872596 4.258852 11.734935 11.240864 31 C 11.765862 11.086586 5.685746 13.061317 12.442743 32 H 2.761965 3.826881 4.305870 3.979018 4.792619 33 H 4.117499 4.453788 3.623420 5.440114 5.704457 34 H 2.948088 4.201561 4.643221 4.234827 5.203654 35 H 4.563078 3.784565 4.041443 5.579339 4.944273 36 H 3.389061 2.933426 5.317398 4.164087 3.785491 37 H 4.564713 4.566466 4.301987 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997439 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695146 7.058887 4.013357 5.210056 43 H 7.541533 8.249664 2.209994 8.886758 9.511146 44 H 5.392498 4.653830 8.080506 5.858779 5.166826 45 H 9.207563 9.450931 2.733346 10.575030 10.795976 46 H 7.326675 6.542221 2.658615 8.566888 7.892368 47 H 11.205718 11.074147 4.641507 12.567279 12.451735 48 H 9.739392 8.740309 4.614599 10.950956 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761884 8.799299 0.000000 24 C 7.886278 2.532456 9.735852 0.000000 25 C 2.086434 7.654701 5.205127 8.112672 0.000000 26 C 8.909291 3.020018 11.032709 1.398887 9.208998 27 C 8.119653 3.764361 9.686125 1.398585 8.008343 28 C 9.988962 4.399599 12.127849 2.417356 10.085507 29 C 9.289132 4.943650 10.911634 2.417915 8.997968 30 C 10.165464 5.203435 12.077608 2.792527 9.993177 31 C 11.419139 6.606939 13.342027 4.219441 11.104226 32 H 4.767976 4.222393 4.826356 5.677431 5.908833 33 H 3.239565 3.778672 6.088962 4.650605 3.879576 34 H 2.642878 4.400802 5.188585 5.927329 4.126346 35 H 6.314423 4.843178 5.707565 4.821363 6.492529 36 H 5.973641 5.788565 4.300932 6.341782 6.424284 37 H 6.864325 4.693500 5.911396 5.330639 7.509961 38 H 3.744680 5.588617 5.044689 5.591324 3.222821 39 H 4.670507 7.182327 3.363508 7.316375 4.219311 40 H 4.586927 8.499823 2.156208 9.956159 5.816189 41 H 5.637991 9.353352 2.136689 9.739550 5.280766 42 H 1.077129 6.817865 4.894069 8.228490 3.142867 43 H 7.506543 1.076265 9.766450 2.938547 8.438332 44 H 3.127194 8.502538 5.730904 8.723101 1.077017 45 H 9.006333 2.722201 11.278175 2.156294 9.524880 46 H 7.535400 4.024990 8.783399 2.139035 7.321140 47 H 10.824881 5.058446 13.115064 3.397051 10.979393 48 H 9.656369 5.881785 11.060925 3.397835 9.150995 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060036 7.490505 8.366443 33 H 5.699331 4.992771 6.805582 6.224014 7.036298 34 H 6.921579 6.437993 8.156840 7.749744 8.526914 35 H 6.170799 4.572740 7.095834 5.753414 6.921183 36 H 7.649790 6.266584 8.689798 7.495011 8.626085 37 H 6.513938 5.464325 7.587818 6.704099 7.674496 38 H 6.889907 5.285961 7.752679 6.363159 7.526847 39 H 8.694260 6.918779 9.574093 7.988508 9.264283 40 H 11.120960 10.205869 12.350387 11.529935 12.542403 41 H 11.113009 9.383756 12.036152 10.452886 11.739910 42 H 9.186275 8.616969 10.345255 9.841844 10.648108 43 H 2.911301 4.307345 4.244285 5.305650 5.283324 44 H 9.822290 8.478711 10.597170 9.360022 10.388486 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353809 3.321063 0.000000 34 H 9.896310 2.563568 1.772995 0.000000 35 H 8.156646 3.051466 4.239087 4.683859 0.000000 36 H 9.894946 2.504062 4.717409 4.515152 1.770931 37 H 8.972050 2.479232 4.892863 4.822441 1.768374 38 H 8.698504 4.021748 2.540861 3.480893 3.450642 39 H 10.410074 4.273449 4.487584 4.651951 3.447232 40 H 13.895269 4.515573 6.118433 4.701898 6.463240 41 H 12.877281 5.761170 6.552451 6.205404 5.490122 42 H 11.948018 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594613 5.160997 5.901276 44 H 11.411835 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835724 5.863912 6.895687 6.655780 46 H 4.585742 5.542421 4.546521 5.975103 3.686226 47 H 2.666960 8.938338 7.671289 8.973333 8.122382 48 H 2.667270 8.012595 6.738432 8.308611 5.950982 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052691 4.603199 2.386699 0.000000 40 H 4.987674 6.187946 5.968680 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208416 6.989264 4.556680 5.338020 4.228546 43 H 6.830616 5.666814 6.563641 8.233910 9.337640 44 H 7.101283 8.264535 3.740179 4.576370 6.584161 45 H 7.984624 6.762901 7.384461 9.194491 11.159268 46 H 5.409881 4.812745 4.422581 5.913483 9.450827 47 H 9.684525 8.516960 8.763518 10.624099 13.250550 48 H 7.715670 7.083153 6.482993 7.969888 11.868074 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392201 7.464399 0.000000 44 H 5.476643 4.155445 9.289772 0.000000 45 H 11.552510 9.163627 2.249080 10.215526 0.000000 46 H 8.370985 8.092540 4.774355 7.764066 4.281443 47 H 13.082158 11.136245 4.693234 11.498762 2.449256 48 H 10.394280 10.294826 6.323545 9.404096 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252281606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854072679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1445 412. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000718 -0.000003318 -0.000002078 2 9 0.000000392 -0.000003535 -0.000000915 3 9 0.000000137 -0.000000199 -0.000000691 4 8 -0.000000226 0.000001410 0.000000619 5 7 -0.000000569 -0.000001856 0.000002964 6 7 0.000000465 0.000000223 -0.000001478 7 7 -0.000000959 -0.000000298 0.000004110 8 7 -0.000001099 -0.000002262 0.000005085 9 7 -0.000000399 0.000005216 0.000000586 10 6 -0.000000025 -0.000000328 -0.000000003 11 6 0.000000450 -0.000000640 -0.000001967 12 6 -0.000000261 -0.000001837 0.000001347 13 6 0.000000032 -0.000000316 -0.000000228 14 6 0.000000696 0.000001007 -0.000003204 15 6 0.000000349 -0.000001106 -0.000001666 16 6 0.000000308 -0.000001878 -0.000000659 17 6 -0.000000058 0.000001337 0.000000135 18 6 0.000000407 -0.000000607 -0.000001181 19 6 0.000000292 -0.000001909 -0.000000789 20 6 -0.000000031 0.000001414 -0.000000095 21 6 -0.000000652 -0.000003072 0.000003644 22 6 0.000000523 -0.000002482 -0.000001743 23 6 0.000000155 -0.000000221 -0.000000541 24 6 0.000000181 0.000000604 -0.000000881 25 6 -0.000001285 -0.000000615 0.000005296 26 6 0.000000195 -0.000000063 -0.000001008 27 6 -0.000000039 0.000002501 -0.000000433 28 6 0.000000050 0.000001086 -0.000000507 29 6 -0.000000208 0.000003712 -0.000000149 30 6 -0.000000123 0.000002995 -0.000000086 31 6 -0.000000218 0.000004228 0.000000230 32 1 0.000000688 -0.000001904 -0.000002470 33 1 -0.000000306 -0.000001677 0.000001688 34 1 -0.000000012 -0.000003296 0.000000776 35 1 0.000000528 0.000002267 -0.000002675 36 1 0.000000724 0.000001331 -0.000003309 37 1 0.000001052 0.000000727 -0.000004554 38 1 -0.000000529 0.000001446 0.000001921 39 1 -0.000000242 0.000002599 0.000000412 40 1 0.000000427 -0.000003179 -0.000001147 41 1 -0.000000171 0.000002693 0.000000123 42 1 -0.000000524 -0.000004422 0.000003125 43 1 0.000000534 -0.000003420 -0.000001718 44 1 -0.000001520 0.000000371 0.000006321 45 1 0.000000397 -0.000001512 -0.000001334 46 1 -0.000000050 0.000003042 -0.000000475 47 1 0.000000121 0.000000576 -0.000000622 48 1 -0.000000316 0.000005171 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006321 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000030 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= -1.86D-11 DEPred=-2.59D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.71462313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66430 0.33570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 -0.00000 -0.00000 -0.00000 2.49515 R13 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-0.00000 3.13975 D98 -0.00113 -0.00000 -0.00000 0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D103 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D105 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D106 0.00019 0.00000 -0.00000 0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D109 -0.00189 0.00000 -0.00000 0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 -0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00485 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 -0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.459966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570506 2.601822 2 9 0 -3.556455 -0.945757 1.733658 3 9 0 -6.924675 -0.955655 -1.506387 4 8 0 -0.782367 0.315546 -1.214383 5 7 0 -2.183189 1.986169 0.810098 6 7 0 1.563176 -1.044157 0.236814 7 7 0 -1.974621 2.727569 -0.298785 8 7 0 -3.796975 3.457336 0.804342 9 7 0 8.658703 0.774874 -1.744830 10 6 0 -1.502785 -0.184662 -0.115629 11 6 0 -0.864156 -1.546702 0.272600 12 6 0 -1.375818 0.813211 1.054993 13 6 0 -2.968341 -0.395539 -0.486549 14 6 0 -0.773673 -2.474249 -0.935796 15 6 0 0.491473 -1.365345 0.888591 16 6 0 -3.929329 -0.768456 0.445787 17 6 0 -3.407585 -0.220037 -1.795905 18 6 0 2.655855 -0.935373 1.065366 19 6 0 -5.260857 -0.963155 0.138693 20 6 0 -4.734911 -0.405259 -2.157411 21 6 0 -3.278564 2.424594 1.443630 22 6 0 2.396177 -1.184061 2.385800 23 6 0 -5.638403 -0.773934 -1.178605 24 6 0 3.952385 -0.572936 0.483676 25 6 0 -2.967409 3.596913 -0.254032 26 6 0 5.120585 -0.540758 1.252544 27 6 0 4.028788 -0.250282 -0.875035 28 6 0 6.331269 -0.193769 0.685550 29 6 0 5.234912 0.097384 -1.453360 30 6 0 6.394919 0.127963 -0.674329 31 6 0 7.643809 0.485043 -1.264967 32 1 0 -1.519385 -1.987158 1.024911 33 1 0 -0.332470 1.112527 1.137382 34 1 0 -1.699289 0.378650 1.995720 35 1 0 -0.097710 -2.051128 -1.674384 36 1 0 -1.754211 -2.608776 -1.389375 37 1 0 -0.395091 -3.448619 -0.632401 38 1 0 -1.020620 1.253162 -1.304471 39 1 0 -2.679144 0.062822 -2.540886 40 1 0 -5.972219 -1.247824 0.898226 41 1 0 -5.068745 -0.268240 -3.174902 42 1 0 -3.646976 1.972244 2.349091 43 1 0 3.070681 -1.162171 3.224197 44 1 0 -3.088511 4.355634 -1.008778 45 1 0 5.089017 -0.794078 2.302678 46 1 0 3.126110 -0.275678 -1.466806 47 1 0 7.228942 -0.172651 1.286111 48 1 0 5.285614 0.346091 -2.503492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522101 4.239976 6.279265 0.000000 5 N 4.942337 3.366751 6.041698 2.975199 0.000000 6 N 2.557715 5.334872 8.665460 3.075116 4.852503 7 N 5.854577 4.486240 6.287088 2.842120 1.350110 8 N 7.009106 4.506518 5.881876 4.799370 2.183729 9 N 9.329630 12.816807 15.680985 9.467110 11.204531 10 C 3.788358 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544997 2.882661 6.362340 2.397900 1.444871 13 C 4.969667 2.361766 4.123880 2.411196 2.823169 14 C 3.953962 4.148030 6.361331 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208519 1.352435 3.580241 3.719489 3.281720 17 C 6.196504 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248162 9.919722 4.310850 5.658349 19 C 6.518450 2.334353 2.339794 4.850027 4.315244 20 C 7.350029 4.101380 2.349859 4.126920 4.586537 21 C 5.786241 3.394202 5.781247 4.212377 1.339189 22 C 1.710787 5.992988 10.103443 5.031231 5.788245 23 C 7.460361 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621295 11.064234 5.107904 6.655888 25 C 6.973537 4.993369 6.160700 4.057592 2.083716 26 C 4.694501 8.699800 12.364147 6.454752 7.741203 27 C 4.962212 8.051390 10.994295 4.856185 6.813960 28 C 6.065377 9.971515 13.457530 7.380580 8.789973 29 C 6.276754 9.409217 12.205215 6.025973 7.982417 30 C 6.749416 10.294714 13.389479 7.200020 8.901707 31 C 8.172472 11.682673 14.641538 8.428032 10.155253 32 H 2.789561 2.395098 6.057114 3.295463 4.034117 33 H 3.240574 3.871196 7.397571 2.523566 2.072565 34 H 3.183489 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979912 6.916339 2.506293 5.178961 36 H 4.821520 3.970775 5.429568 3.086546 5.112262 37 H 3.909511 4.675124 7.043735 3.828528 5.900425 38 H 5.132732 4.527243 6.306941 0.971598 2.521957 39 H 6.389901 4.478686 4.486872 2.328356 3.895423 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297625 5.180735 2.588621 4.749471 5.411933 42 H 5.647362 2.983568 5.846419 4.863021 2.123997 43 H 2.443171 6.796137 11.060209 6.060580 6.583545 44 H 7.927242 5.987042 6.570659 4.656488 3.121263 45 H 4.424296 8.665505 12.604122 6.933552 7.927329 46 H 4.889412 7.439668 10.073839 3.960992 6.203943 47 H 6.763422 10.822328 14.447699 8.406657 9.668262 48 H 7.096961 9.889616 12.319900 6.203477 8.333832 6 7 8 9 10 6 N 0.000000 7 N 5.198923 0.000000 8 N 7.022588 2.251759 0.000000 9 N 7.588300 10.907413 12.993760 0.000000 10 C 3.203602 2.955887 4.401568 10.335901 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571683 2.419928 3.593915 10.417874 1.543447 13 C 4.634501 3.282763 4.147008 11.753352 1.526402 14 C 2.980107 5.376521 6.881289 10.009048 2.538993 15 C 1.294806 4.923762 6.454156 8.844156 2.525774 16 C 5.503390 4.073999 4.243041 12.870091 2.558148 17 C 5.433193 3.603212 4.520617 12.107343 2.540244 18 C 1.375602 6.059651 7.810444 6.845168 4.387780 19 C 6.825220 4.961066 4.703911 14.153536 3.846275 20 C 6.768043 4.570373 4.956949 13.451835 3.829383 21 C 6.077096 2.197288 1.320604 12.465401 3.520355 22 C 2.309027 6.450715 7.899285 7.753629 4.738972 23 C 7.344330 5.143725 5.022607 14.391896 4.310510 24 C 2.447715 6.828982 8.740623 5.378872 5.501710 25 C 6.504357 1.320374 1.351967 12.056238 4.057658 26 C 3.733667 7.964329 9.783072 4.820106 6.772572 27 C 2.818810 6.726112 8.820958 4.821162 5.583844 28 C 4.864075 8.859511 10.766893 3.501709 7.874921 29 C 4.200172 7.760689 9.897549 3.502327 6.875001 30 C 5.054679 8.772012 10.823395 2.586346 7.923611 31 C 6.447316 9.923539 12.000337 1.159432 9.242817 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009283 2.714333 4.196646 9.447876 2.149971 34 H 3.970114 3.295145 3.911263 11.019832 2.194021 35 H 2.724924 5.315169 7.083207 9.201414 2.808496 36 H 4.012179 5.451106 6.766313 10.954644 2.749904 37 H 3.220525 6.383692 7.831300 10.052193 3.485320 38 H 3.785398 2.023709 4.124757 9.701133 1.926958 39 H 5.190212 3.553061 4.895183 11.388042 2.706831 40 H 7.567108 5.763451 5.184499 15.004697 4.704684 41 H 7.498282 5.178854 5.597472 13.841100 4.699171 42 H 6.380131 3.221573 2.148081 13.023963 3.914670 43 H 3.348277 7.279874 8.623238 7.724595 5.746874 44 H 7.235153 2.096529 2.143890 12.302872 4.891475 45 H 4.094129 8.310511 9.963954 5.620195 7.047798 46 H 2.436317 6.033343 8.186734 5.638310 4.822928 47 H 5.827645 9.778995 11.618078 3.482617 8.843533 48 H 4.826863 7.952559 10.154557 3.483842 7.215674 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571940 4.870411 18 C 3.659602 4.394547 5.859304 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470804 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535120 6.990654 5.288243 3.573483 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638939 8.275037 6.577955 4.716045 27 C 5.190248 5.836591 7.009410 5.292764 4.106865 28 C 7.333150 7.781367 9.375354 7.636069 5.959616 29 C 6.548328 7.106757 8.274724 6.556238 5.488581 30 C 7.509684 7.990273 9.379762 7.630765 6.286761 31 C 8.881304 9.318990 10.677035 8.928592 7.695300 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714895 3.897702 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647357 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513558 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436401 4.443111 4.781297 7.211873 7.010413 45 H 6.334661 6.777476 8.535785 6.905202 4.843903 46 H 4.534673 5.273756 6.173945 4.508214 3.698186 47 H 8.271243 8.664134 10.352612 8.618356 6.853760 48 H 7.007784 7.566749 8.529117 6.864907 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183935 6.830066 4.136326 4.805884 22 C 6.629359 7.218008 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884230 7.712988 1.466531 9.227953 9.081441 25 C 4.524542 4.140076 7.341902 5.119409 4.771194 26 C 9.088655 9.062316 2.503127 10.449566 10.429619 27 C 8.083608 7.493234 2.473752 9.371945 8.858382 28 C 10.279476 10.050053 3.768673 11.630494 11.427489 29 C 9.398924 8.655105 3.749947 10.668672 10.007284 30 C 10.423451 9.872594 4.258852 11.734933 11.240862 31 C 11.765860 11.086583 5.685746 13.061315 12.442741 32 H 2.761965 3.826881 4.305870 3.979017 4.792618 33 H 4.117499 4.453789 3.623419 5.440114 5.704457 34 H 2.948088 4.201562 4.643220 4.234827 5.203654 35 H 4.563078 3.784565 4.041443 5.579339 4.944273 36 H 3.389062 2.933426 5.317398 4.164088 3.785491 37 H 4.564713 4.566466 4.301987 5.517953 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348690 4.695146 7.058886 4.013357 5.210056 43 H 7.541533 8.249665 2.209994 8.886759 9.511146 44 H 5.392498 4.653831 8.080506 5.858779 5.166826 45 H 9.207566 9.450934 2.733346 10.575033 10.795978 46 H 7.326669 6.542215 2.658614 8.566883 7.892363 47 H 11.205719 11.074148 4.641507 12.567281 12.451736 48 H 9.739387 8.740303 4.614599 10.950951 10.054613 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761884 8.799299 0.000000 24 C 7.886275 2.532456 9.735851 0.000000 25 C 2.086434 7.654703 5.205127 8.112669 0.000000 26 C 8.909295 3.020018 11.032709 1.398887 9.209003 27 C 8.119641 3.764361 9.686122 1.398585 8.008329 28 C 9.988964 4.399600 12.127849 2.417356 10.085509 29 C 9.289119 4.943650 10.911630 2.417915 8.997953 30 C 10.165458 5.203435 12.077606 2.792527 9.993170 31 C 11.419132 6.606940 13.342025 4.219441 11.104218 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778674 6.088962 4.650602 3.879576 34 H 2.642878 4.400803 5.188585 5.927327 4.126346 35 H 6.314423 4.843178 5.707566 4.821363 6.492529 36 H 5.973641 5.788564 4.300932 6.341782 6.424284 37 H 6.864325 4.693499 5.911397 5.330640 7.509961 38 H 3.744679 5.588618 5.044688 5.591322 3.222821 39 H 4.670507 7.182327 3.363508 7.316375 4.219312 40 H 4.586927 8.499823 2.156208 9.956158 5.816189 41 H 5.637991 9.353352 2.136689 9.739550 5.280767 42 H 1.077129 6.817866 4.894069 8.228487 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438335 44 H 3.127194 8.502540 5.730904 8.723098 1.077017 45 H 9.006344 2.722202 11.278177 2.156294 9.524892 46 H 7.535381 4.024989 8.783395 2.139035 7.321117 47 H 10.824887 5.058447 13.115065 3.397051 10.979400 48 H 9.656350 5.881785 11.060920 3.397835 9.150973 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060035 7.490505 8.366442 33 H 5.699335 4.992759 6.805584 6.224002 7.036293 34 H 6.921582 6.437985 8.156841 7.749736 8.526910 35 H 6.170796 4.572744 7.095832 5.753418 6.921183 36 H 7.649787 6.266588 8.689796 7.495015 8.626086 37 H 6.513935 5.464333 7.587816 6.704107 7.674499 38 H 6.889911 5.285951 7.752681 6.363150 7.526844 39 H 8.694261 6.918775 9.574093 7.988504 9.264281 40 H 11.120961 10.205865 12.350387 11.529932 12.542401 41 H 11.113010 9.383753 12.036152 10.452882 11.739908 42 H 9.186278 8.616958 10.345257 9.841832 10.648103 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822295 8.478696 10.597172 9.360006 10.388479 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353804 3.321063 0.000000 34 H 9.896305 2.563568 1.772995 0.000000 35 H 8.156647 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972053 2.479232 4.892863 4.822441 1.768374 38 H 8.698499 4.021748 2.540861 3.480893 3.450642 39 H 10.410072 4.273448 4.487584 4.651951 3.447232 40 H 13.895267 4.515572 6.118433 4.701898 6.463241 41 H 12.877279 5.761169 6.552451 6.205404 5.490122 42 H 11.948012 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594614 5.160998 5.901275 44 H 11.411826 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835723 5.863921 6.895695 6.655775 46 H 4.585742 5.542422 4.546503 5.975090 3.686235 47 H 2.666960 8.938338 7.671293 8.973337 8.122378 48 H 2.667270 8.012596 6.738417 8.308600 5.950988 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987675 6.187947 5.968679 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338020 4.228545 43 H 6.830615 5.666813 6.563643 8.233910 9.337640 44 H 7.101283 8.264535 3.740179 4.576371 6.584161 45 H 7.984620 6.762892 7.384469 9.194493 11.159270 46 H 5.409887 4.812758 4.422565 5.913477 9.450822 47 H 9.684522 8.516955 8.763522 10.624101 13.250551 48 H 7.715675 7.083164 6.482980 7.969882 11.868069 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392202 7.464401 0.000000 44 H 5.476644 4.155445 9.289774 0.000000 45 H 11.552512 9.163638 2.249082 10.215539 0.000000 46 H 8.370980 8.092522 4.774354 7.764043 4.281443 47 H 13.082159 11.136251 4.693235 11.498770 2.449257 48 H 10.394275 10.294809 6.323544 9.404072 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898404 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9253331834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855122903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000682 -0.000003308 -0.000002075 2 9 0.000000389 -0.000003538 -0.000000914 3 9 0.000000160 -0.000000199 -0.000000688 4 8 -0.000000220 0.000001412 0.000000632 5 7 -0.000000588 -0.000001830 0.000002991 6 7 0.000000353 0.000000192 -0.000001439 7 7 -0.000000967 -0.000000286 0.000004046 8 7 -0.000001122 -0.000002330 0.000005094 9 7 -0.000000354 0.000005219 0.000000566 10 6 0.000000001 -0.000000339 -0.000000011 11 6 0.000000476 -0.000000645 -0.000001930 12 6 -0.000000237 -0.000001865 0.000001350 13 6 0.000000040 -0.000000310 -0.000000207 14 6 0.000000703 0.000001015 -0.000003200 15 6 0.000000432 -0.000001091 -0.000001734 16 6 0.000000269 -0.000001893 -0.000000652 17 6 -0.000000077 0.000001345 0.000000101 18 6 0.000000361 -0.000000598 -0.000001263 19 6 0.000000298 -0.000001909 -0.000000802 20 6 -0.000000048 0.000001412 -0.000000087 21 6 -0.000000678 -0.000003062 0.000003680 22 6 0.000000519 -0.000002503 -0.000001672 23 6 0.000000143 -0.000000221 -0.000000531 24 6 0.000000181 0.000000618 -0.000000915 25 6 -0.000001221 -0.000000587 0.000005302 26 6 0.000000271 -0.000000039 -0.000000974 27 6 0.000000007 0.000002512 -0.000000516 28 6 0.000000091 0.000001149 -0.000000671 29 6 -0.000000068 0.000003692 -0.000000058 30 6 -0.000000054 0.000003016 -0.000000150 31 6 -0.000000500 0.000004156 0.000000366 32 1 0.000000692 -0.000001901 -0.000002480 33 1 -0.000000317 -0.000001669 0.000001687 34 1 -0.000000009 -0.000003296 0.000000769 35 1 0.000000522 0.000002261 -0.000002670 36 1 0.000000721 0.000001329 -0.000003312 37 1 0.000001048 0.000000733 -0.000004559 38 1 -0.000000525 0.000001452 0.000001922 39 1 -0.000000238 0.000002603 0.000000413 40 1 0.000000433 -0.000003182 -0.000001152 41 1 -0.000000171 0.000002696 0.000000124 42 1 -0.000000518 -0.000004417 0.000003109 43 1 0.000000563 -0.000003419 -0.000001684 44 1 -0.000001521 0.000000372 0.000006320 45 1 0.000000381 -0.000001494 -0.000001301 46 1 -0.000000056 0.000003016 -0.000000468 47 1 0.000000085 0.000000593 -0.000000614 48 1 -0.000000331 0.000005133 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000020 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= 4.96D-11 DEPred=-4.46D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.71220190D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07475 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 -0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 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0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.632183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570499 2.601819 2 9 0 -3.556456 -0.945766 1.733655 3 9 0 -6.924674 -0.955656 -1.506392 4 8 0 -0.782368 0.315555 -1.214380 5 7 0 -2.183195 1.986167 0.810107 6 7 0 1.563178 -1.044156 0.236810 7 7 0 -1.974628 2.727572 -0.298774 8 7 0 -3.796984 3.457331 0.804354 9 7 0 8.658712 0.774854 -1.744831 10 6 0 -1.502787 -0.184659 -0.115628 11 6 0 -0.864155 -1.546699 0.272596 12 6 0 -1.375822 0.813210 1.054998 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773670 -2.474241 -0.935804 15 6 0 0.491474 -1.365342 0.888587 16 6 0 -3.929330 -0.768460 0.445785 17 6 0 -3.407585 -0.220029 -1.795905 18 6 0 2.655857 -0.935369 1.065363 19 6 0 -5.260857 -0.963160 0.138689 20 6 0 -4.734911 -0.405252 -2.157413 21 6 0 -3.278572 2.424588 1.443640 22 6 0 2.396177 -1.184055 2.385798 23 6 0 -5.638403 -0.773934 -1.178608 24 6 0 3.952388 -0.572936 0.483673 25 6 0 -2.967418 3.596914 -0.254018 26 6 0 5.120582 -0.540732 1.252548 27 6 0 4.028798 -0.250313 -0.875045 28 6 0 6.331267 -0.193747 0.685555 29 6 0 5.234923 0.097348 -1.453369 30 6 0 6.394925 0.127953 -0.674331 31 6 0 7.643815 0.485028 -1.264969 32 1 0 -1.519383 -1.987158 1.024905 33 1 0 -0.332475 1.112528 1.137390 34 1 0 -1.699292 0.378645 1.995723 35 1 0 -0.097708 -2.051116 -1.674390 36 1 0 -1.754208 -2.608769 -1.389382 37 1 0 -0.395086 -3.448612 -0.632412 38 1 0 -1.020623 1.253171 -1.304463 39 1 0 -2.679145 0.062835 -2.540884 40 1 0 -5.972219 -1.247834 0.898220 41 1 0 -5.068745 -0.268229 -3.174903 42 1 0 -3.646983 1.972233 2.349098 43 1 0 3.070681 -1.162164 3.224195 44 1 0 -3.088520 4.355637 -1.008762 45 1 0 5.089009 -0.794025 2.302689 46 1 0 3.126124 -0.275728 -1.466821 47 1 0 7.228936 -0.172608 1.286122 48 1 0 5.285631 0.346031 -2.503506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431147 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942331 3.366752 6.041698 2.975198 0.000000 6 N 2.557715 5.334874 8.665462 3.075119 4.852509 7 N 5.854570 4.486241 6.287088 2.842120 1.350110 8 N 7.009099 4.506520 5.881875 4.799370 2.183729 9 N 9.329630 12.816814 15.680990 9.467118 11.204550 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397899 1.444871 13 C 4.969664 2.361766 4.123880 2.411196 2.823169 14 C 3.953965 4.148029 6.361331 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978348 4.288663 16 C 5.208517 1.352435 3.580241 3.719489 3.281720 17 C 6.196502 3.606473 3.604841 2.741676 3.627358 18 C 2.533882 6.248164 9.919723 4.310851 5.658353 19 C 6.518450 2.334352 2.339794 4.850028 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586536 21 C 5.786234 3.394203 5.781246 4.212377 1.339189 22 C 1.710787 5.992989 10.103443 5.031228 5.788243 23 C 7.460360 3.584035 1.339761 4.976880 4.848877 24 C 3.972098 7.621299 11.064236 5.107907 6.655896 25 C 6.973529 4.993371 6.160699 4.057591 2.083716 26 C 4.694501 8.699799 12.364146 6.454749 7.741197 27 C 4.962213 8.051400 10.994301 4.856200 6.813988 28 C 6.065376 9.971516 13.457530 7.380579 8.789972 29 C 6.276755 9.409228 12.205222 6.025988 7.982446 30 C 6.749416 10.294720 13.389483 7.200027 8.901722 31 C 8.172472 11.682680 14.641542 8.428040 10.155269 32 H 2.789562 2.395098 6.057115 3.295463 4.034117 33 H 3.240566 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979911 6.916337 2.506293 5.178961 36 H 4.821522 3.970773 5.429566 3.086546 5.112261 37 H 3.909516 4.675122 7.043734 3.828528 5.900425 38 H 5.132726 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328356 3.895422 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749472 5.411931 42 H 5.647356 2.983570 5.846417 4.863021 2.123997 43 H 2.443170 6.796137 11.060209 6.060577 6.583542 44 H 7.927235 5.987044 6.570659 4.656488 3.121263 45 H 4.424295 8.665500 12.604118 6.933542 7.927309 46 H 4.889414 7.439683 10.073848 3.961017 6.203986 47 H 6.763421 10.822326 14.447698 8.406652 9.668253 48 H 7.096962 9.889630 12.319910 6.203498 8.333873 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022594 2.251759 0.000000 9 N 7.588300 10.907433 12.993782 0.000000 10 C 3.203605 2.955887 4.401568 10.335909 0.000000 11 C 2.479068 4.452977 5.824480 10.007228 1.553616 12 C 3.571689 2.419928 3.593915 10.417887 1.543447 13 C 4.634504 3.282763 4.147007 11.753359 1.526402 14 C 2.980105 5.376521 6.881288 10.009044 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525775 16 C 5.503392 4.073999 4.243041 12.870097 2.558148 17 C 5.433195 3.603210 4.520615 12.107350 2.540244 18 C 1.375602 6.059654 7.810448 6.845168 4.387781 19 C 6.825221 4.961066 4.703911 14.153541 3.846275 20 C 6.768045 4.570371 4.956947 13.451840 3.829383 21 C 6.077102 2.197288 1.320604 12.465420 3.520355 22 C 2.309027 6.450712 7.899283 7.753629 4.738970 23 C 7.344331 5.143725 5.022606 14.391902 4.310510 24 C 2.447715 6.828989 8.740632 5.378872 5.501713 25 C 6.504363 1.320374 1.351967 12.056261 4.057658 26 C 3.733669 7.964321 9.783065 4.820105 6.772570 27 C 2.818810 6.726144 8.820990 4.821162 5.583856 28 C 4.864076 8.859509 10.766892 3.501709 7.874921 29 C 4.200173 7.760722 9.897583 3.502326 6.875014 30 C 5.054680 8.772028 10.823413 2.586346 7.923618 31 C 6.447317 9.923558 12.000357 1.159432 9.242824 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009290 2.714333 4.196646 9.447891 2.149971 34 H 3.970120 3.295145 3.911263 11.019845 2.194021 35 H 2.724922 5.315168 7.083206 9.201411 2.808496 36 H 4.012178 5.451105 6.766312 10.954640 2.749904 37 H 3.220521 6.383692 7.831300 10.052184 3.485320 38 H 3.785401 2.023709 4.124756 9.701146 1.926958 39 H 5.190213 3.553059 4.895180 11.388049 2.706831 40 H 7.567110 5.763452 5.184500 15.004703 4.704684 41 H 7.498283 5.178852 5.597469 13.841105 4.699171 42 H 6.380137 3.221573 2.148081 13.023982 3.914670 43 H 3.348277 7.279870 8.623235 7.724594 5.746872 44 H 7.235158 2.096529 2.143890 12.302896 4.891475 45 H 4.094130 8.310489 9.963930 5.620194 7.047791 46 H 2.436317 6.033392 8.186782 5.638310 4.822948 47 H 5.827646 9.778984 11.618066 3.482617 8.843530 48 H 4.826863 7.952606 10.154606 3.483841 7.215692 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844043 4.482840 17 C 3.536635 3.650108 1.392175 3.571940 4.870411 18 C 3.659602 4.394550 5.859305 4.258456 2.213747 19 C 4.437278 4.369052 2.443102 4.855178 5.814931 20 C 4.710690 4.804967 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431468 5.994565 5.374467 22 C 3.902165 4.470802 6.135975 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918521 5.535127 6.990657 5.288241 3.573483 25 C 5.581916 3.463482 3.999216 6.491246 6.155766 26 C 6.147304 6.638934 8.275036 6.577959 4.716045 27 C 5.190249 5.836614 7.009420 5.292754 4.106865 28 C 7.333152 7.781367 9.375354 7.636071 5.959617 29 C 6.548328 7.106780 8.274734 6.556229 5.488582 30 C 7.509685 7.990285 9.379768 7.630762 6.286761 31 C 8.881305 9.319002 10.677041 8.928588 7.695301 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715431 1.085561 2.893357 4.193994 3.011096 35 H 2.152355 4.157824 3.520291 1.086954 2.717771 36 H 2.163876 4.222335 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735307 39 H 3.714896 3.897701 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647356 6.464768 41 H 5.585545 5.718326 3.413964 5.322380 6.973640 42 H 4.943569 2.859406 3.756033 6.230381 5.513559 43 H 4.933836 5.327186 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781297 7.211872 7.010413 45 H 6.334663 6.777461 8.535779 6.905213 4.843904 46 H 4.534674 5.273791 6.173961 4.508196 3.698186 47 H 8.271244 8.664128 10.352609 8.618362 6.853760 48 H 7.007784 7.566780 8.529132 6.864893 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742692 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408043 4.183933 6.830070 4.136326 4.805882 22 C 6.629359 7.218007 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712990 1.466531 9.227956 9.081443 25 C 4.524543 4.140074 7.341905 5.119410 4.771192 26 C 9.088654 9.062315 2.503127 10.449565 10.429618 27 C 8.083617 7.493243 2.473753 9.371953 8.858390 28 C 10.279476 10.050054 3.768673 11.630495 11.427489 29 C 9.398933 8.655115 3.749947 10.668680 10.007292 30 C 10.423456 9.872599 4.258852 11.734938 11.240867 31 C 11.765866 11.086589 5.685746 13.061320 12.442746 32 H 2.761965 3.826882 4.305870 3.979018 4.792619 33 H 4.117499 4.453788 3.623423 5.440114 5.704457 34 H 2.948088 4.201561 4.643224 4.234827 5.203653 35 H 4.563077 3.784565 4.041443 5.579338 4.944273 36 H 3.389060 2.933427 5.317397 4.164086 3.785491 37 H 4.564712 4.566466 4.301985 5.517952 5.515591 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348690 4.695144 7.058890 4.013357 5.210054 43 H 7.541533 8.249664 2.209994 8.886758 9.511145 44 H 5.392499 4.653829 8.080508 5.858779 5.166824 45 H 9.207561 9.450929 2.733346 10.575028 10.795974 46 H 7.326683 6.542229 2.658615 8.566894 7.892374 47 H 11.205717 11.074146 4.641507 12.567279 12.451734 48 H 9.739400 8.740316 4.614600 10.950963 10.054624 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761883 8.799299 0.000000 24 C 7.886283 2.532456 9.735854 0.000000 25 C 2.086434 7.654700 5.205126 8.112678 0.000000 26 C 8.909288 3.020017 11.032709 1.398887 9.208995 27 C 8.119670 3.764362 9.686129 1.398585 8.008361 28 C 9.988963 4.399599 12.127849 2.417356 10.085507 29 C 9.289150 4.943650 10.911638 2.417915 8.997989 30 C 10.165474 5.203435 12.077610 2.792527 9.993188 31 C 11.419150 6.606939 13.342030 4.219440 11.104239 32 H 4.767976 4.222393 4.826356 5.677431 5.908833 33 H 3.239565 3.778671 6.088962 4.650611 3.879576 34 H 2.642878 4.400802 5.188584 5.927334 4.126346 35 H 6.314423 4.843179 5.707564 4.821362 6.492529 36 H 5.973640 5.788565 4.300931 6.341781 6.424284 37 H 6.864325 4.693501 5.911396 5.330636 7.509960 38 H 3.744679 5.588615 5.044689 5.591327 3.222821 39 H 4.670505 7.182326 3.363508 7.316377 4.219309 40 H 4.586927 8.499823 2.156208 9.956161 5.816190 41 H 5.637989 9.353351 2.136689 9.739551 5.280764 42 H 1.077129 6.817865 4.894068 8.228496 3.142867 43 H 7.506542 1.076265 9.766450 2.938547 8.438330 44 H 3.127194 8.502536 5.730903 8.723106 1.077017 45 H 9.006322 2.722200 11.278173 2.156295 9.524867 46 H 7.535424 4.024991 8.783406 2.139035 7.321168 47 H 10.824877 5.058446 13.115064 3.397051 10.979387 48 H 9.656393 5.881786 11.060931 3.397835 9.151024 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782482 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799493 6.116269 8.060036 7.490505 8.366442 33 H 5.699329 4.992787 6.805583 6.224029 7.036307 34 H 6.921578 6.438005 8.156841 7.749756 8.526921 35 H 6.170801 4.572734 7.095836 5.753409 6.921181 36 H 7.649792 6.266579 8.689799 7.495007 8.626083 37 H 6.513942 5.464315 7.587820 6.704089 7.674492 38 H 6.889905 5.285973 7.752679 6.363172 7.526854 39 H 8.694260 6.918784 9.574093 7.988514 9.264286 40 H 11.120961 10.205873 12.350388 11.529940 12.542406 41 H 11.113009 9.383760 12.036152 10.452890 11.739912 42 H 9.186273 8.616985 10.345256 9.841861 10.648118 43 H 2.911300 4.307346 4.244284 5.305651 5.283324 44 H 9.822286 8.478730 10.597169 9.360043 10.388497 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862840 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353819 3.321063 0.000000 34 H 9.896317 2.563568 1.772995 0.000000 35 H 8.156644 3.051466 4.239088 4.683860 0.000000 36 H 9.894944 2.504062 4.717409 4.515151 1.770931 37 H 8.972045 2.479231 4.892864 4.822441 1.768374 38 H 8.698511 4.021748 2.540861 3.480893 3.450642 39 H 10.410077 4.273450 4.487584 4.651950 3.447233 40 H 13.895272 4.515573 6.118433 4.701898 6.463239 41 H 12.877284 5.761170 6.552451 6.205403 5.490121 42 H 11.948029 4.685825 3.632258 2.541240 6.706203 43 H 6.616600 5.156178 4.594611 5.160996 5.901277 44 H 11.411848 6.843176 4.766499 5.174297 7.101726 45 H 4.570689 6.835725 5.863902 6.895681 6.655785 46 H 4.585742 5.542421 4.546545 5.975120 3.686215 47 H 2.666959 8.938339 7.671286 8.973331 8.122385 48 H 2.667270 8.012595 6.738453 8.308627 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052692 4.603200 2.386699 0.000000 40 H 4.987673 6.187945 5.968680 4.938585 0.000000 41 H 4.433099 6.198563 4.711740 2.494348 4.285583 42 H 6.208415 6.989263 4.556680 5.338018 4.228546 43 H 6.830616 5.666816 6.563639 8.233908 9.337640 44 H 7.101282 8.264535 3.740179 4.576368 6.584162 45 H 7.984629 6.762909 7.384454 9.194488 11.159266 46 H 5.409872 4.812728 4.422602 5.913492 9.450833 47 H 9.684528 8.516964 8.763515 10.624098 13.250549 48 H 7.715663 7.083139 6.483012 7.969896 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128268 0.000000 43 H 10.392200 7.464399 0.000000 44 H 5.476641 4.155445 9.289769 0.000000 45 H 11.552508 9.163618 2.249077 10.215513 0.000000 46 H 8.370991 8.092562 4.774356 7.764095 4.281443 47 H 13.082157 11.136242 4.693233 11.498756 2.449256 48 H 10.394286 10.294848 6.323545 9.404127 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250567554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852358630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3323 2921. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000642 -0.000003333 -0.000002080 2 9 0.000000420 -0.000003533 -0.000000901 3 9 0.000000171 -0.000000192 -0.000000687 4 8 -0.000000194 0.000001367 0.000000610 5 7 -0.000000689 -0.000001764 0.000003034 6 7 0.000000301 0.000000177 -0.000001382 7 7 -0.000000955 -0.000000196 0.000003979 8 7 -0.000001087 -0.000002347 0.000005179 9 7 -0.000000476 0.000005196 0.000000626 10 6 0.000000041 -0.000000343 -0.000000007 11 6 0.000000508 -0.000000660 -0.000001951 12 6 -0.000000198 -0.000001934 0.000001363 13 6 0.000000081 -0.000000312 -0.000000197 14 6 0.000000710 0.000001042 -0.000003189 15 6 0.000000506 -0.000001036 -0.000001774 16 6 0.000000255 -0.000001895 -0.000000635 17 6 -0.000000091 0.000001344 0.000000057 18 6 0.000000342 -0.000000589 -0.000001397 19 6 0.000000251 -0.000001905 -0.000000839 20 6 -0.000000059 0.000001402 -0.000000087 21 6 -0.000000734 -0.000003070 0.000003715 22 6 0.000000521 -0.000002495 -0.000001632 23 6 0.000000150 -0.000000226 -0.000000507 24 6 0.000000193 0.000000628 -0.000000948 25 6 -0.000001177 -0.000000654 0.000005237 26 6 0.000000178 -0.000000083 -0.000000959 27 6 -0.000000047 0.000002503 -0.000000428 28 6 0.000000060 0.000001075 -0.000000472 29 6 -0.000000282 0.000003708 -0.000000144 30 6 -0.000000193 0.000002992 -0.000000101 31 6 -0.000000002 0.000004283 0.000000126 32 1 0.000000666 -0.000001898 -0.000002462 33 1 -0.000000310 -0.000001679 0.000001678 34 1 -0.000000026 -0.000003275 0.000000791 35 1 0.000000509 0.000002256 -0.000002657 36 1 0.000000717 0.000001325 -0.000003318 37 1 0.000001047 0.000000730 -0.000004561 38 1 -0.000000543 0.000001456 0.000001927 39 1 -0.000000229 0.000002599 0.000000411 40 1 0.000000442 -0.000003173 -0.000001152 41 1 -0.000000164 0.000002691 0.000000130 42 1 -0.000000509 -0.000004399 0.000003085 43 1 0.000000585 -0.000003423 -0.000001658 44 1 -0.000001529 0.000000377 0.000006320 45 1 0.000000397 -0.000001532 -0.000001319 46 1 -0.000000041 0.000003049 -0.000000451 47 1 0.000000155 0.000000565 -0.000000604 48 1 -0.000000313 0.000005183 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000001891 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 0.000000041 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= -2.96D-11 DEPred=-2.63D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.19996173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 -0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 -0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 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D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.323778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570527 2.601828 2 9 0 -3.556452 -0.945732 1.733667 3 9 0 -6.924679 -0.955653 -1.506371 4 8 0 -0.782364 0.315521 -1.214395 5 7 0 -2.183171 1.986172 0.810074 6 7 0 1.563171 -1.044161 0.236822 7 7 0 -1.974602 2.727561 -0.298818 8 7 0 -3.796946 3.457352 0.804310 9 7 0 8.658681 0.774927 -1.744823 10 6 0 -1.502782 -0.184672 -0.115634 11 6 0 -0.864160 -1.546711 0.272609 12 6 0 -1.375806 0.813212 1.054978 13 6 0 -2.968339 -0.395545 -0.486548 14 6 0 -0.773680 -2.474270 -0.935778 15 6 0 0.491469 -1.365354 0.888599 16 6 0 -3.929328 -0.768445 0.445795 17 6 0 -3.407585 -0.220058 -1.795906 18 6 0 2.655852 -0.935382 1.065373 19 6 0 -5.260858 -0.963140 0.138705 20 6 0 -4.734913 -0.405278 -2.157407 21 6 0 -3.278540 2.424612 1.443606 22 6 0 2.396176 -1.184080 2.385806 23 6 0 -5.638405 -0.773935 -1.178594 24 6 0 3.952378 -0.572936 0.483682 25 6 0 -2.967383 3.596912 -0.254069 26 6 0 5.120591 -0.540827 1.252532 27 6 0 4.028763 -0.250202 -0.875011 28 6 0 6.331272 -0.193824 0.685538 29 6 0 5.234883 0.097479 -1.453335 30 6 0 6.394904 0.127990 -0.674322 31 6 0 7.643789 0.485085 -1.264960 32 1 0 -1.519392 -1.987156 1.024924 33 1 0 -0.332456 1.112522 1.137362 34 1 0 -1.699277 0.378663 1.995710 35 1 0 -0.097715 -2.051159 -1.674370 36 1 0 -1.754219 -2.608798 -1.389357 37 1 0 -0.395103 -3.448639 -0.632373 38 1 0 -1.020613 1.253136 -1.304492 39 1 0 -2.679144 0.062787 -2.540891 40 1 0 -5.972220 -1.247796 0.898244 41 1 0 -5.068748 -0.268270 -3.174899 42 1 0 -3.646952 1.972273 2.349073 43 1 0 3.070682 -1.162190 3.224202 44 1 0 -3.088483 4.355627 -1.008822 45 1 0 5.089037 -0.794216 2.302650 46 1 0 3.126074 -0.275546 -1.466767 47 1 0 7.228956 -0.172760 1.286084 48 1 0 5.285571 0.346250 -2.503452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522113 4.239975 6.279265 0.000000 5 N 4.942355 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334864 8.665457 3.075109 4.852486 7 N 5.854596 4.486237 6.287091 2.842121 1.350110 8 N 7.009123 4.506516 5.881885 4.799372 2.183729 9 N 9.329629 12.816787 15.680972 9.467087 11.204480 10 C 3.788367 2.866476 5.650268 1.405871 2.456101 11 C 2.830360 3.121586 6.343817 2.384487 3.809190 12 C 3.545014 2.882659 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411195 2.823171 14 C 3.953954 4.148034 6.361334 2.803683 4.993017 15 C 1.743805 4.156428 7.804037 2.978351 4.288660 16 C 5.208522 1.352435 3.580241 3.719489 3.281720 17 C 6.196509 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919720 4.310849 5.658339 19 C 6.518452 2.334353 2.339794 4.850027 4.315245 20 C 7.350032 4.101380 2.349859 4.126920 4.586542 21 C 5.786257 3.394200 5.781253 4.212379 1.339189 22 C 1.710787 5.992986 10.103443 5.031238 5.788251 23 C 7.460362 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621284 11.064229 5.107896 6.655864 25 C 6.973555 4.993367 6.160706 4.057594 2.083716 26 C 4.694503 8.699800 12.364149 6.454761 7.741217 27 C 4.962210 8.051363 10.994279 4.856147 6.813883 28 C 6.065378 9.971511 13.457529 7.380582 8.789973 29 C 6.276752 9.409189 12.205198 6.025935 7.982337 30 C 6.749415 10.294696 13.389469 7.200001 8.901665 31 C 8.172471 11.682654 14.641526 8.428011 10.155205 32 H 2.789560 2.395098 6.057110 3.295463 4.034118 33 H 3.240595 3.871194 7.397572 2.523566 2.072566 34 H 3.183504 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979914 6.916343 2.506291 5.178961 36 H 4.821514 3.970782 5.429571 3.086544 5.112264 37 H 3.909496 4.675128 7.043737 3.828527 5.900426 38 H 5.132747 4.527241 6.306941 0.971598 2.521958 39 H 6.389907 4.478686 4.486872 2.328356 3.895429 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749472 5.411938 42 H 5.647375 2.983566 5.846425 4.863023 2.123997 43 H 2.443172 6.796135 11.060209 6.060588 6.583553 44 H 7.927261 5.987040 6.570666 4.656490 3.121264 45 H 4.424298 8.665517 12.604130 6.933575 7.927380 46 H 4.889407 7.439629 10.073815 3.960926 6.203826 47 H 6.763424 10.822331 14.447703 8.406667 9.668284 48 H 7.096959 9.889579 12.319876 6.203423 8.333722 6 7 8 9 10 6 N 0.000000 7 N 5.198907 0.000000 8 N 7.022571 2.251759 0.000000 9 N 7.588298 10.907357 12.993695 0.000000 10 C 3.203594 2.955888 4.401570 10.335881 0.000000 11 C 2.479067 4.452978 5.824481 10.007225 1.553615 12 C 3.571666 2.419928 3.593915 10.417835 1.543447 13 C 4.634496 3.282765 4.147013 11.753334 1.526401 14 C 2.980113 5.376522 6.881292 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503384 4.073998 4.243043 12.870073 2.558147 17 C 5.433189 3.603217 4.520626 12.107327 2.540244 18 C 1.375602 6.059643 7.810433 6.845167 4.387776 19 C 6.825215 4.961066 4.703915 14.153520 3.846275 20 C 6.768040 4.570377 4.956960 13.451821 3.829383 21 C 6.077078 2.197288 1.320604 12.465344 3.520357 22 C 2.309027 6.450724 7.899290 7.753629 4.738976 23 C 7.344326 5.143727 5.022615 14.391882 4.310510 24 C 2.447714 6.828959 8.740597 5.378871 5.501700 25 C 6.504341 1.320374 1.351967 12.056174 4.057660 26 C 3.733665 7.964347 9.783088 4.820106 6.772577 27 C 2.818810 6.726029 8.820872 4.821162 5.583811 28 C 4.864073 8.859514 10.766893 3.501709 7.874920 29 C 4.200172 7.760601 9.897456 3.502327 6.874968 30 C 5.054678 8.771967 10.823345 2.586346 7.923594 31 C 6.447315 9.923487 12.000278 1.159432 9.242797 32 H 3.318514 4.918137 5.905810 10.903842 2.133095 33 H 3.009261 2.714333 4.196646 9.447831 2.149971 34 H 3.970099 3.295146 3.911262 11.019796 2.194022 35 H 2.724929 5.315169 7.083209 9.201424 2.808495 36 H 4.012184 5.451107 6.766319 10.954653 2.749904 37 H 3.220536 6.383693 7.831303 10.052216 3.485320 38 H 3.785388 2.023711 4.124758 9.701099 1.926957 39 H 5.190208 3.553068 4.895193 11.388027 2.706832 40 H 7.567104 5.763450 5.184501 15.004681 4.704684 41 H 7.498280 5.178860 5.597485 13.841087 4.699171 42 H 6.380114 3.221573 2.148081 13.023910 3.914671 43 H 3.348277 7.279885 8.623245 7.724595 5.746879 44 H 7.235138 2.096529 2.143890 12.302803 4.891477 45 H 4.094124 8.310569 9.964012 5.620196 7.047817 46 H 2.436319 6.033213 8.186606 5.638311 4.822876 47 H 5.827642 9.779022 11.618104 3.482617 8.843541 48 H 4.826864 7.952433 10.154426 3.483842 7.215629 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056049 0.000000 15 C 1.500022 2.874118 3.847315 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482837 17 C 3.536633 3.650111 1.392175 3.571939 4.870410 18 C 3.659601 4.394537 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814928 20 C 4.710687 4.804970 2.431594 4.632977 6.124947 21 C 4.792898 2.523497 3.431473 5.994568 5.374463 22 C 3.902165 4.470808 6.135978 4.769224 2.429485 23 C 5.049415 5.067310 2.784126 5.159036 6.496032 24 C 4.918519 5.535100 6.990647 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147301 6.638948 8.275041 6.577943 4.716043 27 C 5.190247 5.836529 7.009384 5.292791 4.106864 28 C 7.333148 7.781366 9.375353 7.636062 5.959615 29 C 6.548326 7.106696 8.274697 6.556263 5.488580 30 C 7.509682 7.990240 9.379748 7.630774 6.286759 31 C 8.881302 9.318953 10.677018 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893359 4.193994 3.011090 35 H 2.152355 4.157821 3.520293 1.086954 2.717770 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426272 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884033 40 H 5.154904 5.039775 3.415740 5.647362 6.464765 41 H 5.585542 5.718329 3.413964 5.322378 6.973639 42 H 4.943569 2.859406 3.756038 6.230384 5.513553 43 H 4.933837 5.327195 7.129319 5.814302 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334657 6.777515 8.535800 6.905176 4.843900 46 H 4.534673 5.273663 6.173905 4.508261 3.698185 47 H 8.271240 8.664149 10.352618 8.618341 6.853758 48 H 7.007783 7.566666 8.529080 6.864944 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408045 4.183942 6.830053 4.136329 4.805892 22 C 6.629359 7.218012 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884222 7.712982 1.466531 9.227946 9.081437 25 C 4.524543 4.140084 7.341893 5.119412 4.771203 26 C 9.088657 9.062321 2.503127 10.449567 10.429623 27 C 8.083583 7.493212 2.473751 9.371924 8.858364 28 C 10.279474 10.050054 3.768673 11.630492 11.427489 29 C 9.398898 8.655082 3.749946 10.668650 10.007263 30 C 10.423436 9.872582 4.258851 11.734921 11.240852 31 C 11.765843 11.086569 5.685745 13.061300 12.442728 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117498 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201564 4.643209 4.234827 5.203656 35 H 4.563081 3.784566 4.041445 5.579343 4.944275 36 H 3.389068 2.933424 5.317399 4.164094 3.785491 37 H 4.564717 4.566464 4.301991 5.517957 5.515590 38 H 3.951066 2.847705 4.891039 4.997437 4.156179 39 H 3.342783 1.079644 6.516415 3.859795 2.142973 40 H 2.146600 3.859021 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348692 4.695152 7.058872 4.013361 5.210064 43 H 7.541533 8.249669 2.209993 8.886758 9.511149 44 H 5.392499 4.653839 8.080497 5.858781 5.166836 45 H 9.207578 9.450947 2.733345 10.575043 10.795989 46 H 7.326632 6.542179 2.658613 8.566852 7.892334 47 H 11.205723 11.074155 4.641507 12.567284 12.451741 48 H 9.739352 8.740268 4.614598 10.950921 10.054584 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761890 8.799299 0.000000 24 C 7.886249 2.532456 9.735846 0.000000 25 C 2.086434 7.654711 5.205133 8.112645 0.000000 26 C 8.909307 3.020021 11.032712 1.398886 9.209021 27 C 8.119562 3.764358 9.686104 1.398584 8.008240 28 C 9.988962 4.399602 12.127848 2.417355 10.085511 29 C 9.289036 4.943648 10.911611 2.417915 8.997858 30 C 10.165413 5.203435 12.077595 2.792526 9.993120 31 C 11.419080 6.606940 13.342012 4.219440 11.104160 32 H 4.767976 4.222393 4.826352 5.677431 5.908834 33 H 3.239565 3.778681 6.088963 4.650577 3.879577 34 H 2.642877 4.400804 5.188586 5.927308 4.126345 35 H 6.314424 4.843175 5.707569 4.821368 6.492531 36 H 5.973646 5.788562 4.300936 6.341786 6.424288 37 H 6.864327 4.693492 5.911398 5.330651 7.509963 38 H 3.744681 5.588629 5.044688 5.591310 3.222823 39 H 4.670515 7.182332 3.363508 7.316370 4.219322 40 H 4.586928 8.499820 2.156208 9.956151 5.816189 41 H 5.638001 9.353355 2.136689 9.739546 5.280778 42 H 1.077129 6.817867 4.894075 8.228462 3.142867 43 H 7.506550 1.076265 9.766451 2.938547 8.438344 44 H 3.127194 8.502549 5.730910 8.723074 1.077017 45 H 9.006396 2.722207 11.278187 2.156294 9.524953 46 H 7.535265 4.024984 8.783367 2.139035 7.320983 47 H 10.824908 5.058450 13.115069 3.397051 10.979428 48 H 9.656235 5.881782 11.060892 3.397835 9.150836 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799489 6.116272 8.060033 7.490507 8.366442 33 H 5.699347 4.992683 6.805582 6.223928 7.036254 34 H 6.921588 6.437931 8.156838 7.749681 8.526879 35 H 6.170784 4.572772 7.095825 5.753443 6.921191 36 H 7.649777 6.266610 8.689789 7.495036 8.626093 37 H 6.513917 5.464381 7.587808 6.704153 7.674518 38 H 6.889925 5.285894 7.752685 6.363091 7.526816 39 H 8.694267 6.918752 9.574095 7.988480 9.264269 40 H 11.120961 10.205845 12.350385 11.529911 12.542388 41 H 11.113014 9.383737 12.036153 10.452865 11.739899 42 H 9.186288 8.616885 10.345254 9.841755 10.648059 43 H 2.911307 4.307341 4.244289 5.305647 5.283324 44 H 9.822315 8.478605 10.597176 9.359906 10.388427 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353761 3.321064 0.000000 34 H 9.896272 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239082 4.683858 0.000000 36 H 9.894955 2.504063 4.717408 4.515155 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698468 4.021748 2.540862 3.480894 3.450640 39 H 10.410057 4.273445 4.487586 4.651954 3.447231 40 H 13.895252 4.515571 6.118432 4.701897 6.463245 41 H 12.877268 5.761164 6.552453 6.205406 5.490124 42 H 11.947962 4.685826 3.632258 2.541239 6.706204 43 H 6.616601 5.156178 4.594624 5.161001 5.901272 44 H 11.411765 6.843177 4.766499 5.174297 7.101729 45 H 4.570690 6.835717 5.863969 6.895728 6.655749 46 H 4.585743 5.542426 4.546388 5.975011 3.686287 47 H 2.666960 8.938335 7.671312 8.973348 8.122363 48 H 2.667270 8.012599 6.738318 8.308527 5.951027 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987682 6.187951 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208422 6.989266 4.556681 5.338027 4.228547 43 H 6.830612 5.666806 6.563655 8.233916 9.337638 44 H 7.101287 8.264538 3.740181 4.576382 6.584162 45 H 7.984596 6.762848 7.384508 9.194509 11.159279 46 H 5.409927 4.812839 4.422467 5.913440 9.450793 47 H 9.684508 8.516932 8.763541 10.624108 13.250553 48 H 7.715708 7.083232 6.482894 7.969846 11.868040 41 42 43 44 45 41 H 0.000000 42 H 6.128279 0.000000 43 H 10.392205 7.464403 0.000000 44 H 5.476656 4.155445 9.289785 0.000000 45 H 11.552523 9.163685 2.249094 10.215604 0.000000 46 H 8.370955 8.092416 4.774348 7.763903 4.281442 47 H 13.082165 11.136269 4.693242 11.498801 2.449258 48 H 10.394249 10.294704 6.323540 9.403925 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260424267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862215353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 5 cycles NFock= 5 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 0.000000692 -0.000003355 -0.000002009 2 9 0.000000332 -0.000003531 -0.000000926 3 9 0.000000217 -0.000000194 -0.000000663 4 8 -0.000000345 0.000001522 0.000000666 5 7 -0.000000490 -0.000001952 0.000002892 6 7 0.000000327 0.000000190 -0.000001415 7 7 -0.000000895 -0.000000280 0.000004097 8 7 -0.000001174 -0.000002306 0.000005156 9 7 -0.000000321 0.000005215 0.000000532 10 6 0.000000036 -0.000000287 -0.000000028 11 6 0.000000464 -0.000000646 -0.000001806 12 6 -0.000000296 -0.000001826 0.000001311 13 6 0.000000036 -0.000000267 -0.000000175 14 6 0.000000716 0.000001002 -0.000003244 15 6 0.000000478 -0.000001090 -0.000001801 16 6 0.000000185 -0.000001895 -0.000000604 17 6 -0.000000090 0.000001352 0.000000082 18 6 0.000000326 -0.000000654 -0.000001261 19 6 0.000000416 -0.000001897 -0.000000745 20 6 -0.000000041 0.000001421 -0.000000079 21 6 -0.000000721 -0.000003037 0.000003699 22 6 0.000000520 -0.000002464 -0.000001681 23 6 0.000000061 -0.000000230 -0.000000597 24 6 0.000000193 0.000000601 -0.000000886 25 6 -0.000001243 -0.000000655 0.000005242 26 6 0.000000296 -0.000000032 -0.000000954 27 6 0.000000042 0.000002540 -0.000000625 28 6 0.000000124 0.000001136 -0.000000628 29 6 -0.000000090 0.000003684 -0.000000055 30 6 -0.000000064 0.000003013 -0.000000224 31 6 -0.000000582 0.000004165 0.000000446 32 1 0.000000743 -0.000001931 -0.000002518 33 1 -0.000000336 -0.000001648 0.000001703 34 1 0.000000015 -0.000003336 0.000000719 35 1 0.000000532 0.000002250 -0.000002675 36 1 0.000000726 0.000001338 -0.000003301 37 1 0.000001041 0.000000743 -0.000004551 38 1 -0.000000499 0.000001415 0.000001933 39 1 -0.000000222 0.000002613 0.000000407 40 1 0.000000424 -0.000003185 -0.000001157 41 1 -0.000000173 0.000002698 0.000000110 42 1 -0.000000496 -0.000004419 0.000003097 43 1 0.000000554 -0.000003413 -0.000001681 44 1 -0.000001514 0.000000370 0.000006323 45 1 0.000000388 -0.000001480 -0.000001305 46 1 -0.000000037 0.000003018 -0.000000454 47 1 0.000000074 0.000000595 -0.000000616 48 1 -0.000000331 0.000005131 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000042 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -6.59D-11 DEPred=-3.32D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.88982262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 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-0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13251 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000028 0.000004 NO Predicted change in Energy=-7.721124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570511 2.601826 2 9 0 -3.556456 -0.945748 1.733661 3 9 0 -6.924675 -0.955655 -1.506384 4 8 0 -0.782366 0.315539 -1.214385 5 7 0 -2.183185 1.986170 0.810091 6 7 0 1.563175 -1.044158 0.236818 7 7 0 -1.974616 2.727567 -0.298795 8 7 0 -3.796970 3.457338 0.804327 9 7 0 8.658696 0.774889 -1.744830 10 6 0 -1.502784 -0.184665 -0.115629 11 6 0 -0.864157 -1.546704 0.272605 12 6 0 -1.375815 0.813212 1.054990 13 6 0 -2.968340 -0.395540 -0.486548 14 6 0 -0.773674 -2.474255 -0.935789 15 6 0 0.491473 -1.365347 0.888595 16 6 0 -3.929330 -0.768452 0.445790 17 6 0 -3.407583 -0.220043 -1.795905 18 6 0 2.655855 -0.935376 1.065369 19 6 0 -5.260858 -0.963150 0.138696 20 6 0 -4.734910 -0.405265 -2.157411 21 6 0 -3.278560 2.424598 1.443620 22 6 0 2.396178 -1.184066 2.385803 23 6 0 -5.638403 -0.773934 -1.178603 24 6 0 3.952384 -0.572937 0.483678 25 6 0 -2.967403 3.596911 -0.254046 26 6 0 5.120589 -0.540785 1.252538 27 6 0 4.028779 -0.250252 -0.875027 28 6 0 6.331271 -0.193792 0.685544 29 6 0 5.234902 0.097418 -1.453352 30 6 0 6.394914 0.127971 -0.674328 31 6 0 7.643802 0.485055 -1.264967 32 1 0 -1.519386 -1.987157 1.024917 33 1 0 -0.332467 1.112527 1.137378 34 1 0 -1.699286 0.378655 1.995718 35 1 0 -0.097710 -2.051137 -1.674378 36 1 0 -1.754213 -2.608782 -1.389367 37 1 0 -0.395094 -3.448625 -0.632390 38 1 0 -1.020617 1.253155 -1.304475 39 1 0 -2.679142 0.062811 -2.540886 40 1 0 -5.972220 -1.247814 0.898230 41 1 0 -5.068744 -0.268250 -3.174902 42 1 0 -3.646973 1.972251 2.349082 43 1 0 3.070683 -1.162175 3.224200 44 1 0 -3.088504 4.355629 -1.008795 45 1 0 5.089027 -0.794131 2.302667 46 1 0 3.126097 -0.275629 -1.466791 47 1 0 7.228949 -0.172695 1.286099 48 1 0 5.285599 0.346149 -2.503478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522105 4.239977 6.279265 0.000000 5 N 4.942344 3.366749 6.041699 2.975198 0.000000 6 N 2.557715 5.334871 8.665460 3.075114 4.852499 7 N 5.854583 4.486239 6.287089 2.842119 1.350110 8 N 7.009113 4.506515 5.881874 4.799368 2.183729 9 N 9.329629 12.816803 15.680979 9.467102 11.204517 10 C 3.788361 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121588 6.343818 2.384487 3.809189 12 C 3.545003 2.882660 6.362340 2.397899 1.444871 13 C 4.969669 2.361766 4.123880 2.411195 2.823169 14 C 3.953960 4.148032 6.361332 2.803684 4.993016 15 C 1.743805 4.156432 7.804039 2.978350 4.288662 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196506 3.606473 3.604841 2.741675 3.627360 18 C 2.533882 6.248163 9.919722 4.310850 5.658348 19 C 6.518453 2.334353 2.339793 4.850027 4.315244 20 C 7.350031 4.101380 2.349859 4.126920 4.586538 21 C 5.786248 3.394199 5.781245 4.212376 1.339189 22 C 1.710787 5.992990 10.103445 5.031233 5.788249 23 C 7.460363 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064232 5.107902 6.655883 25 C 6.973543 4.993367 6.160698 4.057590 2.083716 26 C 4.694502 8.699804 12.364148 6.454756 7.741213 27 C 4.962211 8.051383 10.994288 4.856172 6.813935 28 C 6.065377 9.971517 13.457530 7.380581 8.789978 29 C 6.276753 9.409210 12.205208 6.025960 7.982391 30 C 6.749415 10.294710 13.389475 7.200013 8.901696 31 C 8.172471 11.682669 14.641532 8.428025 10.155239 32 H 2.789561 2.395100 6.057114 3.295464 4.034117 33 H 3.240581 3.871196 7.397572 2.523566 2.072565 34 H 3.183495 2.296039 6.430380 3.339085 2.055231 35 H 4.384614 4.979913 6.916340 2.506293 5.178961 36 H 4.821518 3.970777 5.429568 3.086545 5.112262 37 H 3.909507 4.675126 7.043735 3.828529 5.900425 38 H 5.132736 4.527243 6.306941 0.971598 2.521956 39 H 6.389903 4.478686 4.486872 2.328355 3.895424 40 H 6.936103 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749471 5.411934 42 H 5.647369 2.983564 5.846417 4.863020 2.123997 43 H 2.443171 6.796140 11.060211 6.060582 6.583549 44 H 7.927248 5.987040 6.570658 4.656486 3.121263 45 H 4.424297 8.665514 12.604126 6.933561 7.927352 46 H 4.889410 7.439656 10.073829 3.960968 6.203902 47 H 6.763423 10.822333 14.447701 8.406661 9.668275 48 H 7.096960 9.889605 12.319889 6.203458 8.333795 6 7 8 9 10 6 N 0.000000 7 N 5.198918 0.000000 8 N 7.022584 2.251759 0.000000 9 N 7.588298 10.907396 12.993742 0.000000 10 C 3.203600 2.955887 4.401567 10.335895 0.000000 11 C 2.479067 4.452977 5.824479 10.007226 1.553616 12 C 3.571679 2.419928 3.593915 10.417863 1.543447 13 C 4.634500 3.282763 4.147006 11.753346 1.526402 14 C 2.980109 5.376520 6.881287 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525775 16 C 5.503389 4.073998 4.243038 12.870085 2.558148 17 C 5.433191 3.603212 4.520616 12.107336 2.540244 18 C 1.375602 6.059649 7.810443 6.845167 4.387779 19 C 6.825219 4.961066 4.703908 14.153530 3.846275 20 C 6.768042 4.570373 4.956948 13.451828 3.829383 21 C 6.077092 2.197288 1.320604 12.465386 3.520354 22 C 2.309027 6.450719 7.899289 7.753629 4.738974 23 C 7.344329 5.143725 5.022605 14.391890 4.310510 24 C 2.447715 6.828976 8.740618 5.378871 5.501707 25 C 6.504353 1.320374 1.351967 12.056219 4.057657 26 C 3.733667 7.964339 9.783084 4.820105 6.772575 27 C 2.818810 6.726084 8.820930 4.821161 5.583832 28 C 4.864074 8.859516 10.766900 3.501709 7.874922 29 C 4.200172 7.760659 9.897519 3.502326 6.874990 30 C 5.054679 8.771998 10.823382 2.586346 7.923606 31 C 6.447315 9.923523 12.000321 1.159432 9.242811 32 H 3.318514 4.918136 5.905808 10.903841 2.133096 33 H 3.009278 2.714333 4.196647 9.447864 2.149971 34 H 3.970111 3.295145 3.911263 11.019823 2.194021 35 H 2.724925 5.315168 7.083205 9.201415 2.808496 36 H 4.012180 5.451105 6.766311 10.954645 2.749904 37 H 3.220528 6.383692 7.831299 10.052199 3.485320 38 H 3.785395 2.023708 4.124755 9.701121 1.926958 39 H 5.190209 3.553063 4.895182 11.388034 2.706831 40 H 7.567108 5.763451 5.184495 15.004692 4.704684 41 H 7.498281 5.178855 5.597471 13.841092 4.699171 42 H 6.380128 3.221573 2.148081 13.023950 3.914669 43 H 3.348277 7.279878 8.623244 7.724595 5.746876 44 H 7.235148 2.096529 2.143890 12.302851 4.891474 45 H 4.094127 8.310535 9.963982 5.620195 7.047807 46 H 2.436318 6.033297 8.186689 5.638310 4.822910 47 H 5.827644 9.779008 11.618095 3.482617 8.843537 48 H 4.826863 7.952515 10.154512 3.483841 7.215659 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874121 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844045 4.482840 17 C 3.536634 3.650109 1.392175 3.571939 4.870410 18 C 3.659602 4.394546 5.859303 4.258457 2.213747 19 C 4.437279 4.369051 2.443102 4.855180 5.814930 20 C 4.710689 4.804969 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431467 5.994565 5.374466 22 C 3.902165 4.470807 6.135977 4.769226 2.429485 23 C 5.049416 5.067310 2.784127 5.159034 6.496034 24 C 4.918520 5.535116 6.990652 5.288243 3.573482 25 C 5.581915 3.463482 3.999215 6.491246 6.155765 26 C 6.147302 6.638946 8.275040 6.577949 4.716044 27 C 5.190248 5.836571 7.009401 5.292772 4.106864 28 C 7.333149 7.781371 9.375354 7.636065 5.959616 29 C 6.548327 7.106738 8.274714 6.556246 5.488581 30 C 7.509683 7.990265 9.379758 7.630767 6.286760 31 C 8.881303 9.318980 10.677029 8.928594 7.695299 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623095 34 H 2.715431 1.085561 2.893357 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897703 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647359 6.464768 41 H 5.585544 5.718327 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756032 6.230380 5.513557 43 H 4.933836 5.327192 7.129318 5.814305 3.485492 44 H 6.436400 4.443110 4.781296 7.211871 7.010413 45 H 6.334660 6.777494 8.535792 6.905192 4.843902 46 H 4.534673 5.273724 6.173930 4.508230 3.698185 47 H 8.271242 8.664144 10.352615 8.618349 6.853759 48 H 7.007783 7.566722 8.529104 6.864919 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616374 6.742690 0.000000 19 C 1.380283 2.780200 7.970812 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408040 4.183934 6.830065 4.136323 4.805883 22 C 6.629361 7.218010 1.368512 7.983012 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712986 1.466531 9.227952 9.081439 25 C 4.524540 4.140075 7.341901 5.119407 4.771194 26 C 9.088658 9.062318 2.503127 10.449568 10.429620 27 C 8.083600 7.493225 2.473752 9.371938 8.858374 28 C 10.279477 10.050053 3.768673 11.630495 11.427488 29 C 9.398915 8.655096 3.749946 10.668664 10.007275 30 C 10.423447 9.872589 4.258851 11.734930 11.240857 31 C 11.765855 11.086577 5.685745 13.061310 12.442735 32 H 2.761966 3.826880 4.305871 3.979018 4.792617 33 H 4.117499 4.453789 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563080 3.784565 4.041443 5.579341 4.944273 36 H 3.389063 2.933425 5.317398 4.164090 3.785490 37 H 4.564715 4.566465 4.301987 5.517954 5.515590 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635348 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695144 7.058885 4.013354 5.210055 43 H 7.541535 8.249666 2.209994 8.886760 9.511147 44 H 5.392496 4.653830 8.080504 5.858777 5.166825 45 H 9.207573 9.450939 2.733346 10.575039 10.795983 46 H 7.326656 6.542200 2.658614 8.566871 7.892351 47 H 11.205723 11.074150 4.641507 12.567284 12.451738 48 H 9.739375 8.740289 4.614599 10.950940 10.054600 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761883 8.799300 0.000000 24 C 7.886270 2.532457 9.735850 0.000000 25 C 2.086434 7.654707 5.205126 8.112664 0.000000 26 C 8.909305 3.020019 11.032711 1.398886 9.209014 27 C 8.119616 3.764360 9.686115 1.398585 8.008299 28 C 9.988969 4.399601 12.127849 2.417355 10.085514 29 C 9.289093 4.943649 10.911623 2.417915 8.997921 30 C 10.165447 5.203435 12.077601 2.792527 9.993156 31 C 11.419119 6.606939 13.342020 4.219440 11.104201 32 H 4.767975 4.222394 4.826355 5.677431 5.908833 33 H 3.239565 3.778677 6.088962 4.650597 3.879577 34 H 2.642878 4.400805 5.188585 5.927324 4.126346 35 H 6.314422 4.843176 5.707566 4.821363 6.492528 36 H 5.973640 5.788563 4.300933 6.341783 6.424283 37 H 6.864324 4.693496 5.911397 5.330642 7.509959 38 H 3.744678 5.588621 5.044688 5.591318 3.222819 39 H 4.670507 7.182328 3.363508 7.316372 4.219312 40 H 4.586924 8.499824 2.156208 9.956157 5.816186 41 H 5.637991 9.353353 2.136689 9.739547 5.280767 42 H 1.077129 6.817870 4.894067 8.228483 3.142867 43 H 7.506550 1.076265 9.766452 2.938547 8.438339 44 H 3.127194 8.502544 5.730903 8.723092 1.077017 45 H 9.006369 2.722205 11.278182 2.156294 9.524919 46 H 7.535341 4.024987 8.783383 2.139035 7.321069 47 H 10.824901 5.058448 13.115067 3.397051 10.979415 48 H 9.656312 5.881784 11.060908 3.397835 9.150925 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699344 4.992736 6.805588 6.223980 7.036283 34 H 6.921588 6.437968 8.156844 7.749719 8.526903 35 H 6.170790 4.572753 7.095827 5.753425 6.921184 36 H 7.649783 6.266594 8.689792 7.495021 8.626086 37 H 6.513927 5.464349 7.587811 6.704122 7.674504 38 H 6.889917 5.285931 7.752683 6.363129 7.526834 39 H 8.694262 6.918765 9.574092 7.988493 9.264275 40 H 11.120964 10.205859 12.350389 11.529925 12.542398 41 H 11.113011 9.383746 12.036151 10.452874 11.739903 42 H 9.186289 8.616935 10.345263 9.841809 10.648093 43 H 2.911304 4.307344 4.244288 5.305649 5.283324 44 H 9.822306 8.478665 10.597178 9.359972 10.388464 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353792 3.321063 0.000000 34 H 9.896297 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894948 2.504063 4.717409 4.515152 1.770931 37 H 8.972059 2.479231 4.892863 4.822441 1.768374 38 H 8.698489 4.021748 2.540861 3.480893 3.450642 39 H 10.410064 4.273447 4.487585 4.651951 3.447231 40 H 13.895262 4.515573 6.118433 4.701898 6.463242 41 H 12.877272 5.761168 6.552452 6.205404 5.490121 42 H 11.948000 4.685824 3.632259 2.541240 6.706202 43 H 6.616601 5.156178 4.594618 5.161001 5.901274 44 H 11.411808 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835721 5.863943 6.895712 6.655764 46 H 4.585742 5.542423 4.546464 5.975063 3.686253 47 H 2.666959 8.938337 7.671305 8.973346 8.122371 48 H 2.667270 8.012597 6.738385 8.308576 5.951000 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052687 4.603196 2.386700 0.000000 40 H 4.987677 6.187948 5.968679 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208415 6.989262 4.556679 5.338019 4.228542 43 H 6.830614 5.666811 6.563646 8.233911 9.337642 44 H 7.101281 8.264534 3.740177 4.576371 6.584159 45 H 7.984610 6.762875 7.384484 9.194498 11.159276 46 H 5.409900 4.812787 4.422530 5.913461 9.450812 47 H 9.684515 8.516945 8.763530 10.624102 13.250554 48 H 7.715685 7.083188 6.482949 7.969866 11.868059 41 42 43 44 45 41 H 0.000000 42 H 6.128269 0.000000 43 H 10.392203 7.464406 0.000000 44 H 5.476644 4.155445 9.289779 0.000000 45 H 11.552515 9.163663 2.249087 10.215567 0.000000 46 H 8.370969 8.092486 4.774351 7.763992 4.281442 47 H 13.082160 11.136265 4.693238 11.498786 2.449257 48 H 10.394263 10.294775 6.323542 9.404020 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898401 0.0621368 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9256130092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8857921123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2507 2058. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000679 -0.000003314 -0.000002044 2 9 0.000000418 -0.000003534 -0.000000922 3 9 0.000000158 -0.000000194 -0.000000692 4 8 -0.000000143 0.000001302 0.000000619 5 7 -0.000000752 -0.000001836 0.000003260 6 7 0.000000395 0.000000200 -0.000001434 7 7 -0.000000873 -0.000000221 0.000003813 8 7 -0.000000915 -0.000002505 0.000005122 9 7 -0.000000475 0.000005211 0.000000630 10 6 0.000000031 -0.000000363 -0.000000068 11 6 0.000000456 -0.000000641 -0.000001980 12 6 -0.000000175 -0.000001947 0.000001332 13 6 0.000000054 -0.000000323 -0.000000165 14 6 0.000000702 0.000001016 -0.000003188 15 6 0.000000470 -0.000001058 -0.000001742 16 6 0.000000262 -0.000001906 -0.000000628 17 6 -0.000000087 0.000001344 0.000000057 18 6 0.000000340 -0.000000574 -0.000001320 19 6 0.000000270 -0.000001901 -0.000000837 20 6 -0.000000060 0.000001407 -0.000000094 21 6 -0.000000810 -0.000002921 0.000003643 22 6 0.000000512 -0.000002511 -0.000001694 23 6 0.000000152 -0.000000227 -0.000000491 24 6 0.000000196 0.000000629 -0.000000927 25 6 -0.000001395 -0.000000471 0.000005387 26 6 0.000000145 -0.000000085 -0.000000977 27 6 -0.000000052 0.000002495 -0.000000406 28 6 0.000000046 0.000001075 -0.000000434 29 6 -0.000000312 0.000003701 -0.000000175 30 6 -0.000000187 0.000002995 -0.000000085 31 6 0.000000034 0.000004271 0.000000098 32 1 0.000000663 -0.000001886 -0.000002459 33 1 -0.000000273 -0.000001666 0.000001687 34 1 -0.000000039 -0.000003286 0.000000811 35 1 0.000000523 0.000002270 -0.000002670 36 1 0.000000718 0.000001329 -0.000003317 37 1 0.000001049 0.000000731 -0.000004561 38 1 -0.000000562 0.000001484 0.000001934 39 1 -0.000000232 0.000002602 0.000000411 40 1 0.000000439 -0.000003175 -0.000001154 41 1 -0.000000165 0.000002694 0.000000129 42 1 -0.000000478 -0.000004401 0.000003056 43 1 0.000000567 -0.000003427 -0.000001680 44 1 -0.000001497 0.000000345 0.000006325 45 1 0.000000395 -0.000001516 -0.000001325 46 1 -0.000000041 0.000003035 -0.000000462 47 1 0.000000158 0.000000580 -0.000000605 48 1 -0.000000307 0.000005170 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000001892 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 0.000000041 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= 4.96D-11 DEPred=-7.72D-12 R=-6.42D+00 Trust test=-6.42D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.01021145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 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0.00000 0.00000 0.00000 0.00273 D104 -3.13251 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000035 0.000004 NO Predicted change in Energy=-1.099598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570533 2.601828 2 9 0 -3.556451 -0.945726 1.733669 3 9 0 -6.924681 -0.955650 -1.506365 4 8 0 -0.782364 0.315516 -1.214399 5 7 0 -2.183167 1.986173 0.810069 6 7 0 1.563170 -1.044162 0.236822 7 7 0 -1.974600 2.727558 -0.298824 8 7 0 -3.796940 3.457353 0.804306 9 7 0 8.658678 0.774938 -1.744819 10 6 0 -1.502782 -0.184674 -0.115636 11 6 0 -0.864161 -1.546713 0.272608 12 6 0 -1.375803 0.813212 1.054974 13 6 0 -2.968340 -0.395546 -0.486548 14 6 0 -0.773681 -2.474274 -0.935778 15 6 0 0.491469 -1.365357 0.888599 16 6 0 -3.929328 -0.768442 0.445797 17 6 0 -3.407586 -0.220062 -1.795906 18 6 0 2.655851 -0.935384 1.065373 19 6 0 -5.260859 -0.963136 0.138710 20 6 0 -4.734915 -0.405281 -2.157405 21 6 0 -3.278534 2.424615 1.443604 22 6 0 2.396175 -1.184085 2.385806 23 6 0 -5.638407 -0.773933 -1.178590 24 6 0 3.952377 -0.572936 0.483684 25 6 0 -2.967380 3.596911 -0.254075 26 6 0 5.120592 -0.540836 1.252531 27 6 0 4.028760 -0.250191 -0.875007 28 6 0 6.331271 -0.193830 0.685539 29 6 0 5.234879 0.097492 -1.453331 30 6 0 6.394902 0.127996 -0.674319 31 6 0 7.643787 0.485093 -1.264957 32 1 0 -1.519393 -1.987157 1.024923 33 1 0 -0.332452 1.112521 1.137355 34 1 0 -1.699272 0.378665 1.995708 35 1 0 -0.097714 -2.051165 -1.674369 36 1 0 -1.754219 -2.608800 -1.389357 37 1 0 -0.395106 -3.448643 -0.632371 38 1 0 -1.020613 1.253132 -1.304497 39 1 0 -2.679146 0.062780 -2.540893 40 1 0 -5.972220 -1.247788 0.898249 41 1 0 -5.068751 -0.268275 -3.174897 42 1 0 -3.646944 1.972278 2.349072 43 1 0 3.070681 -1.162196 3.224202 44 1 0 -3.088480 4.355624 -1.008829 45 1 0 5.089039 -0.794234 2.302647 46 1 0 3.126070 -0.275529 -1.466761 47 1 0 7.228957 -0.172773 1.286083 48 1 0 5.285566 0.346272 -2.503446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522116 4.239976 6.279265 0.000000 5 N 4.942358 3.366746 6.041701 2.975199 0.000000 6 N 2.557715 5.334863 8.665458 3.075109 4.852482 7 N 5.854600 4.486235 6.287089 2.842121 1.350111 8 N 7.009125 4.506513 5.881885 4.799372 2.183728 9 N 9.329629 12.816784 15.680972 9.467085 11.204470 10 C 3.788369 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121588 6.343817 2.384487 3.809189 12 C 3.545017 2.882658 6.362341 2.397900 1.444871 13 C 4.969673 2.361766 4.123880 2.411195 2.823171 14 C 3.953953 4.148037 6.361336 2.803682 4.993017 15 C 1.743805 4.156427 7.804037 2.978353 4.288659 16 C 5.208522 1.352435 3.580241 3.719489 3.281718 17 C 6.196510 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248153 9.919720 4.310851 5.658336 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350032 4.101380 2.349859 4.126920 4.586543 21 C 5.786258 3.394197 5.781254 4.212379 1.339189 22 C 1.710787 5.992984 10.103442 5.031241 5.788251 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972097 7.621282 11.064229 5.107896 6.655859 25 C 6.973559 4.993364 6.160704 4.057594 2.083716 26 C 4.694503 8.699799 12.364149 6.454763 7.741216 27 C 4.962209 8.051359 10.994278 4.856143 6.813871 28 C 6.065378 9.971509 13.457529 7.380583 8.789970 29 C 6.276752 9.409185 12.205197 6.025931 7.982324 30 C 6.749415 10.294693 13.389469 7.200000 8.901657 31 C 8.172471 11.682651 14.641526 8.428009 10.155195 32 H 2.789559 2.395100 6.057109 3.295463 4.034118 33 H 3.240600 3.871194 7.397572 2.523566 2.072566 34 H 3.183505 2.296037 6.430382 3.339085 2.055231 35 H 4.384608 4.979917 6.916347 2.506291 5.178961 36 H 4.821513 3.970787 5.429574 3.086541 5.112264 37 H 3.909494 4.675130 7.043738 3.828528 5.900426 38 H 5.132752 4.527240 6.306940 0.971598 2.521958 39 H 6.389908 4.478686 4.486872 2.328356 3.895431 40 H 6.936099 2.573928 2.602825 5.817371 4.982288 41 H 8.297628 5.180735 2.588621 4.749472 5.411940 42 H 5.647375 2.983564 5.846428 4.863023 2.123997 43 H 2.443171 6.796133 11.060208 6.060591 6.583554 44 H 7.927265 5.987037 6.570663 4.656490 3.121264 45 H 4.424298 8.665517 12.604131 6.933580 7.927384 46 H 4.889407 7.439624 10.073814 3.960919 6.203809 47 H 6.763425 10.822330 14.447704 8.406670 9.668284 48 H 7.096958 9.889574 12.319875 6.203416 8.333705 6 7 8 9 10 6 N 0.000000 7 N 5.198905 0.000000 8 N 7.022568 2.251759 0.000000 9 N 7.588297 10.907348 12.993683 0.000000 10 C 3.203593 2.955887 4.401570 10.335877 0.000000 11 C 2.479067 4.452978 5.824481 10.007224 1.553615 12 C 3.571662 2.419928 3.593915 10.417826 1.543447 13 C 4.634495 3.282764 4.147012 11.753332 1.526402 14 C 2.980115 5.376521 6.881293 10.009062 2.538993 15 C 1.294806 4.923762 6.454153 8.844154 2.525774 16 C 5.503383 4.073996 4.243042 12.870071 2.558147 17 C 5.433189 3.603216 4.520628 12.107327 2.540244 18 C 1.375602 6.059642 7.810430 6.845167 4.387775 19 C 6.825215 4.961064 4.703913 14.153518 3.846275 20 C 6.768041 4.570377 4.956962 13.451821 3.829383 21 C 6.077074 2.197288 1.320604 12.465332 3.520357 22 C 2.309027 6.450727 7.899289 7.753629 4.738977 23 C 7.344326 5.143726 5.022615 14.391882 4.310510 24 C 2.447714 6.828956 8.740592 5.378871 5.501699 25 C 6.504339 1.320374 1.351967 12.056164 4.057659 26 C 3.733664 7.964349 9.783087 4.820106 6.772578 27 C 2.818810 6.726017 8.820859 4.821162 5.583806 28 C 4.864072 8.859514 10.766890 3.501709 7.874919 29 C 4.200172 7.760588 9.897442 3.502327 6.874964 30 C 5.054677 8.771960 10.823336 2.586346 7.923591 31 C 6.447314 9.923479 12.000267 1.159432 9.242794 32 H 3.318514 4.918136 5.905809 10.903842 2.133095 33 H 3.009256 2.714334 4.196646 9.447820 2.149971 34 H 3.970094 3.295146 3.911262 11.019787 2.194021 35 H 2.724930 5.315169 7.083211 9.201425 2.808496 36 H 4.012184 5.451105 6.766319 10.954655 2.749904 37 H 3.220539 6.383692 7.831303 10.052223 3.485320 38 H 3.785388 2.023710 4.124758 9.701094 1.926957 39 H 5.190209 3.553069 4.895196 11.388027 2.706831 40 H 7.567103 5.763447 5.184498 15.004679 4.704684 41 H 7.498281 5.178860 5.597488 13.841089 4.699171 42 H 6.380109 3.221573 2.148081 13.023897 3.914672 43 H 3.348277 7.279888 8.623245 7.724595 5.746880 44 H 7.235136 2.096529 2.143890 12.302793 4.891477 45 H 4.094124 8.310576 9.964017 5.620196 7.047820 46 H 2.436319 6.033195 8.186588 5.638311 4.822869 47 H 5.827642 9.779025 11.618104 3.482617 8.843541 48 H 4.826864 7.952415 10.154407 3.483842 7.215623 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844050 4.482837 17 C 3.536632 3.650112 1.392175 3.571939 4.870410 18 C 3.659601 4.394534 5.859300 4.258459 2.213747 19 C 4.437278 4.369051 2.443102 4.855185 5.814928 20 C 4.710687 4.804970 2.431594 4.632978 6.124947 21 C 4.792898 2.523497 3.431473 5.994569 5.374462 22 C 3.902166 4.470808 6.135978 4.769224 2.429484 23 C 5.049415 5.067310 2.784126 5.159038 6.496032 24 C 4.918519 5.535095 6.990646 5.288249 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147301 6.638947 8.275042 6.577943 4.716043 27 C 5.190247 5.836518 7.009381 5.292795 4.106864 28 C 7.333148 7.781363 9.375353 7.636062 5.959614 29 C 6.548326 7.106685 8.274694 6.556267 5.488580 30 C 7.509681 7.990233 9.379746 7.630776 6.286759 31 C 8.881302 9.318945 10.677016 8.928604 7.695299 32 H 1.090549 2.804209 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715430 1.085561 2.893359 4.193994 3.011088 35 H 2.152355 4.157821 3.520296 1.086954 2.717770 36 H 2.163876 4.222336 2.680979 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426272 2.679705 3.753729 3.735311 39 H 3.714893 3.897706 2.124624 3.555817 4.884034 40 H 5.154905 5.039775 3.415740 5.647365 6.464765 41 H 5.585542 5.718330 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756039 6.230385 5.513551 43 H 4.933837 5.327195 7.129319 5.814302 3.485492 44 H 6.436402 4.443111 4.781299 7.211875 7.010413 45 H 6.334657 6.777518 8.535802 6.905173 4.843900 46 H 4.534673 5.273648 6.173900 4.508268 3.698185 47 H 8.271239 8.664148 10.352618 8.618340 6.853758 48 H 7.007783 7.566652 8.529076 6.864950 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742690 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408044 4.183944 6.830049 4.136328 4.805894 22 C 6.629358 7.218012 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884220 7.712983 1.466531 9.227945 9.081437 25 C 4.524541 4.140085 7.341891 5.119409 4.771203 26 C 9.088656 9.062322 2.503127 10.449567 10.429624 27 C 8.083580 7.493211 2.473751 9.371922 8.858363 28 C 10.279473 10.050055 3.768673 11.630491 11.427490 29 C 9.398895 8.655080 3.749946 10.668648 10.007263 30 C 10.423434 9.872582 4.258851 11.734919 11.240852 31 C 11.765841 11.086568 5.685745 13.061299 12.442729 32 H 2.761963 3.826875 4.305871 3.979015 4.792612 33 H 4.117498 4.453790 3.623403 5.440113 5.704459 34 H 2.948088 4.201564 4.643204 4.234828 5.203657 35 H 4.563085 3.784569 4.041444 5.579348 4.944279 36 H 3.389072 2.933423 5.317400 4.164099 3.785491 37 H 4.564718 4.566464 4.301993 5.517958 5.515590 38 H 3.951065 2.847705 4.891040 4.997436 4.156179 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635342 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348692 4.695155 7.058867 4.013362 5.210067 43 H 7.541532 8.249670 2.209993 8.886757 9.511149 44 H 5.392496 4.653839 8.080497 5.858778 5.166835 45 H 9.207579 9.450950 2.733345 10.575043 10.795991 46 H 7.326628 6.542176 2.658613 8.566849 7.892332 47 H 11.205723 11.074157 4.641507 12.567284 12.451743 48 H 9.739348 8.740266 4.614598 10.950918 10.054582 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886243 2.532456 9.735846 0.000000 25 C 2.086434 7.654712 5.205131 8.112641 0.000000 26 C 8.909305 3.020021 11.032712 1.398886 9.209023 27 C 8.119549 3.764358 9.686103 1.398585 8.008228 28 C 9.988958 4.399602 12.127848 2.417355 10.085510 29 C 9.289022 4.943647 10.911610 2.417915 8.997845 30 C 10.165403 5.203435 12.077594 2.792526 9.993113 31 C 11.419069 6.606939 13.342012 4.219440 11.104151 32 H 4.767977 4.222393 4.826350 5.677431 5.908834 33 H 3.239565 3.778682 6.088963 4.650571 3.879577 34 H 2.642877 4.400802 5.188586 5.927301 4.126346 35 H 6.314426 4.843173 5.707573 4.821368 6.492532 36 H 5.973648 5.788561 4.300938 6.341787 6.424287 37 H 6.864327 4.693492 5.911399 5.330654 7.509963 38 H 3.744681 5.588632 5.044687 5.591310 3.222823 39 H 4.670518 7.182334 3.363508 7.316371 4.219324 40 H 4.586927 8.499819 2.156208 9.956149 5.816186 41 H 5.638004 9.353355 2.136689 9.739547 5.280779 42 H 1.077129 6.817864 4.894078 8.228454 3.142867 43 H 7.506549 1.076265 9.766450 2.938547 8.438346 44 H 3.127194 8.502551 5.730908 8.723071 1.077017 45 H 9.006399 2.722208 11.278188 2.156294 9.524960 46 H 7.535247 4.024984 8.783365 2.139035 7.320965 47 H 10.824907 5.058450 13.115070 3.397051 10.979431 48 H 9.656217 5.881782 11.060891 3.397835 9.150817 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782093 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799489 6.116272 8.060033 7.490508 8.366442 33 H 5.699346 4.992670 6.805579 6.223915 7.036245 34 H 6.921585 6.437920 8.156833 7.749670 8.526871 35 H 6.170782 4.572775 7.095823 5.753446 6.921192 36 H 7.649776 6.266613 8.689789 7.495039 8.626094 37 H 6.513917 5.464390 7.587809 6.704162 7.674523 38 H 6.889928 5.285887 7.752686 6.363084 7.526813 39 H 8.694269 6.918751 9.574097 7.988479 9.264269 40 H 11.120961 10.205843 12.350384 11.529908 12.542386 41 H 11.113016 9.383737 12.036155 10.452865 11.739900 42 H 9.186284 8.616871 10.345248 9.841741 10.648048 43 H 2.911307 4.307341 4.244290 5.305646 5.283323 44 H 9.822318 8.478593 10.597176 9.359892 10.388420 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353751 3.321065 0.000000 34 H 9.896263 2.563570 1.772995 0.000000 35 H 8.156657 3.051466 4.239080 4.683857 0.000000 36 H 9.894957 2.504063 4.717407 4.515155 1.770931 37 H 8.972081 2.479231 4.892860 4.822441 1.768374 38 H 8.698464 4.021748 2.540862 3.480894 3.450641 39 H 10.410058 4.273443 4.487587 4.651954 3.447233 40 H 13.895250 4.515571 6.118432 4.701898 6.463250 41 H 12.877269 5.761162 6.552454 6.205407 5.490127 42 H 11.947950 4.685826 3.632257 2.541239 6.706206 43 H 6.616601 5.156178 4.594625 5.160998 5.901270 44 H 11.411756 6.843176 4.766500 5.174297 7.101730 45 H 4.570690 6.835717 5.863973 6.895729 6.655745 46 H 4.585743 5.542426 4.546370 5.974997 3.686294 47 H 2.666960 8.938334 7.671311 8.973346 8.122360 48 H 2.667270 8.012600 6.738301 8.308514 5.951032 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931907 4.790585 0.000000 39 H 3.052681 4.603193 2.386701 0.000000 40 H 4.987688 6.187953 5.968677 4.938585 0.000000 41 H 4.433095 6.198560 4.711741 2.494348 4.285583 42 H 6.208424 6.989266 4.556682 5.338030 4.228548 43 H 6.830612 5.666805 6.563658 8.233917 9.337636 44 H 7.101285 8.264537 3.740181 4.576383 6.584157 45 H 7.984593 6.762845 7.384514 9.194512 11.159278 46 H 5.409932 4.812851 4.422455 5.913437 9.450790 47 H 9.684506 8.516932 8.763545 10.624111 13.250553 48 H 7.715713 7.083244 6.482883 7.969844 11.868037 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392205 7.464400 0.000000 44 H 5.476657 4.155445 9.289788 0.000000 45 H 11.552525 9.163686 2.249095 10.215612 0.000000 46 H 8.370954 8.092400 4.774347 7.763885 4.281442 47 H 13.082167 11.136265 4.693242 11.498805 2.449258 48 H 10.394249 10.294686 6.323539 9.403906 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621371 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9261896862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8863687941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3044 368. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000657 -0.000003357 -0.000002051 2 9 0.000000375 -0.000003539 -0.000000887 3 9 0.000000218 -0.000000190 -0.000000671 4 8 -0.000000329 0.000001497 0.000000633 5 7 -0.000000541 -0.000001799 0.000002764 6 7 0.000000172 0.000000137 -0.000001372 7 7 -0.000000962 -0.000000258 0.000004222 8 7 -0.000001363 -0.000002199 0.000005270 9 7 -0.000000377 0.000005189 0.000000564 10 6 0.000000044 -0.000000274 0.000000067 11 6 0.000000510 -0.000000679 -0.000001845 12 6 -0.000000268 -0.000001844 0.000001370 13 6 0.000000080 -0.000000296 -0.000000182 14 6 0.000000728 0.000001042 -0.000003221 15 6 0.000000533 -0.000001027 -0.000001868 16 6 0.000000195 -0.000001886 -0.000000683 17 6 -0.000000095 0.000001358 0.000000073 18 6 0.000000319 -0.000000635 -0.000001369 19 6 0.000000347 -0.000001908 -0.000000788 20 6 -0.000000051 0.000001417 -0.000000078 21 6 -0.000000611 -0.000003209 0.000003744 22 6 0.000000509 -0.000002477 -0.000001573 23 6 0.000000085 -0.000000236 -0.000000549 24 6 0.000000213 0.000000617 -0.000000925 25 6 -0.000000982 -0.000000805 0.000005092 26 6 0.000000321 -0.000000020 -0.000000922 27 6 0.000000032 0.000002525 -0.000000626 28 6 0.000000125 0.000001168 -0.000000697 29 6 -0.000000028 0.000003677 -0.000000024 30 6 -0.000000102 0.000003006 -0.000000205 31 6 -0.000000518 0.000004188 0.000000401 32 1 0.000000724 -0.000001924 -0.000002506 33 1 -0.000000383 -0.000001677 0.000001688 34 1 0.000000015 -0.000003295 0.000000717 35 1 0.000000507 0.000002238 -0.000002657 36 1 0.000000727 0.000001331 -0.000003308 37 1 0.000001039 0.000000743 -0.000004563 38 1 -0.000000496 0.000001420 0.000001916 39 1 -0.000000225 0.000002615 0.000000411 40 1 0.000000437 -0.000003185 -0.000001157 41 1 -0.000000171 0.000002700 0.000000120 42 1 -0.000000533 -0.000004409 0.000003121 43 1 0.000000591 -0.000003416 -0.000001646 44 1 -0.000001552 0.000000430 0.000006294 45 1 0.000000382 -0.000001481 -0.000001295 46 1 -0.000000046 0.000003009 -0.000000452 47 1 0.000000081 0.000000599 -0.000000606 48 1 -0.000000333 0.000005120 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001891 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 0.000000049 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -1.46D-11 DEPred=-1.10D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.57954021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.218508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570500 2.601826 2 9 0 -3.556459 -0.945758 1.733658 3 9 0 -6.924672 -0.955658 -1.506394 4 8 0 -0.782366 0.315550 -1.214378 5 7 0 -2.183194 1.986169 0.810101 6 7 0 1.563177 -1.044155 0.236816 7 7 0 -1.974624 2.727571 -0.298781 8 7 0 -3.796984 3.457331 0.804338 9 7 0 8.658704 0.774865 -1.744836 10 6 0 -1.502786 -0.184660 -0.115626 11 6 0 -0.864155 -1.546699 0.272604 12 6 0 -1.375822 0.813213 1.054997 13 6 0 -2.968340 -0.395537 -0.486548 14 6 0 -0.773671 -2.474246 -0.935793 15 6 0 0.491474 -1.365341 0.888594 16 6 0 -3.929330 -0.768457 0.445786 17 6 0 -3.407582 -0.220035 -1.795905 18 6 0 2.655857 -0.935371 1.065367 19 6 0 -5.260857 -0.963156 0.138689 20 6 0 -4.734907 -0.405259 -2.157414 21 6 0 -3.278573 2.424591 1.443629 22 6 0 2.396179 -1.184056 2.385802 23 6 0 -5.638401 -0.773936 -1.178610 24 6 0 3.952387 -0.572937 0.483675 25 6 0 -2.967415 3.596911 -0.254032 26 6 0 5.120588 -0.540764 1.252541 27 6 0 4.028788 -0.250279 -0.875035 28 6 0 6.331272 -0.193777 0.685546 29 6 0 5.234912 0.097385 -1.453361 30 6 0 6.394920 0.127959 -0.674332 31 6 0 7.643810 0.485037 -1.264972 32 1 0 -1.519383 -1.987156 1.024914 33 1 0 -0.332474 1.112530 1.137389 34 1 0 -1.699293 0.378651 1.995723 35 1 0 -0.097708 -2.051124 -1.674381 36 1 0 -1.754209 -2.608774 -1.389372 37 1 0 -0.395088 -3.448616 -0.632397 38 1 0 -1.020620 1.253166 -1.304465 39 1 0 -2.679140 0.062825 -2.540884 40 1 0 -5.972220 -1.247827 0.898220 41 1 0 -5.068739 -0.268239 -3.174906 42 1 0 -3.646987 1.972239 2.349087 43 1 0 3.070684 -1.162164 3.224199 44 1 0 -3.088516 4.355632 -1.008779 45 1 0 5.089022 -0.794087 2.302675 46 1 0 3.126109 -0.275671 -1.466804 47 1 0 7.228946 -0.172663 1.286105 48 1 0 5.285613 0.346095 -2.503493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431154 0.000000 3 F 8.721179 4.673638 0.000000 4 O 4.522099 4.239977 6.279264 0.000000 5 N 4.942338 3.366750 6.041698 2.975198 0.000000 6 N 2.557715 5.334875 8.665460 3.075116 4.852507 7 N 5.854575 4.486240 6.287088 2.842119 1.350110 8 N 7.009107 4.506515 5.881869 4.799367 2.183729 9 N 9.329630 12.816812 15.680982 9.467110 11.204540 10 C 3.788358 2.866478 5.650268 1.405870 2.456099 11 C 2.830361 3.121588 6.343818 2.384487 3.809189 12 C 3.544997 2.882661 6.362340 2.397899 1.444871 13 C 4.969668 2.361766 4.123880 2.411195 2.823168 14 C 3.953963 4.148030 6.361329 2.803685 4.993015 15 C 1.743805 4.156435 7.804040 2.978348 4.288663 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310849 5.658354 19 C 6.518454 2.334352 2.339793 4.850027 4.315244 20 C 7.350031 4.101380 2.349859 4.126919 4.586536 21 C 5.786243 3.394199 5.781242 4.212375 1.339189 22 C 1.710787 5.992994 10.103446 5.031229 5.788248 23 C 7.460364 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621300 11.064233 5.107904 6.655894 25 C 6.973536 4.993368 6.160696 4.057589 2.083716 26 C 4.694502 8.699807 12.364148 6.454753 7.741213 27 C 4.962212 8.051394 10.994292 4.856184 6.813964 28 C 6.065377 9.971521 13.457530 7.380581 8.789983 29 C 6.276754 9.409221 12.205212 6.025973 7.982422 30 C 6.749416 10.294719 13.389477 7.200020 8.901715 31 C 8.172472 11.682678 14.641535 8.428032 10.155261 32 H 2.789562 2.395100 6.057116 3.295464 4.034117 33 H 3.240572 3.871197 7.397571 2.523567 2.072565 34 H 3.183491 2.296040 6.430380 3.339085 2.055231 35 H 4.384616 4.979912 6.916336 2.506294 5.178961 36 H 4.821521 3.970773 5.429565 3.086547 5.112260 37 H 3.909512 4.675124 7.043733 3.828529 5.900425 38 H 5.132729 4.527244 6.306942 0.971598 2.521956 39 H 6.389901 4.478686 4.486872 2.328355 3.895422 40 H 6.936106 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411932 42 H 5.647365 2.983564 5.846412 4.863019 2.123997 43 H 2.443171 6.796144 11.060212 6.060578 6.583548 44 H 7.927241 5.987041 6.570656 4.656485 3.121263 45 H 4.424296 8.665514 12.604124 6.933553 7.927340 46 H 4.889412 7.439670 10.073835 3.960990 6.203943 47 H 6.763423 10.822336 14.447700 8.406658 9.668274 48 H 7.096961 9.889619 12.319895 6.203476 8.333836 6 7 8 9 10 6 N 0.000000 7 N 5.198925 0.000000 8 N 7.022592 2.251759 0.000000 9 N 7.588299 10.907420 12.993772 0.000000 10 C 3.203604 2.955887 4.401566 10.335903 0.000000 11 C 2.479067 4.452977 5.824478 10.007226 1.553616 12 C 3.571687 2.419927 3.593915 10.417881 1.543447 13 C 4.634502 3.282763 4.147003 11.753352 1.526402 14 C 2.980105 5.376520 6.881285 10.009044 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503391 4.073999 4.243036 12.870093 2.558148 17 C 5.433192 3.603211 4.520611 12.107340 2.540244 18 C 1.375602 6.059653 7.810450 6.845168 4.387781 19 C 6.825221 4.961066 4.703905 14.153536 3.846276 20 C 6.768042 4.570372 4.956942 13.451831 3.829383 21 C 6.077100 2.197288 1.320604 12.465412 3.520353 22 C 2.309027 6.450716 7.899290 7.753629 4.738972 23 C 7.344329 5.143725 5.022601 14.391894 4.310510 24 C 2.447715 6.828986 8.740631 5.378871 5.501711 25 C 6.504359 1.320374 1.351967 12.056247 4.057656 26 C 3.733667 7.964336 9.783085 4.820105 6.772575 27 C 2.818810 6.726114 8.820963 4.821161 5.583844 28 C 4.864075 8.859519 10.766907 3.501709 7.874923 29 C 4.200173 7.760692 9.897555 3.502326 6.875002 30 C 5.054679 8.772018 10.823406 2.586346 7.923613 31 C 6.447316 9.923545 12.000348 1.159432 9.242819 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009289 2.714332 4.196647 9.447885 2.149971 34 H 3.970119 3.295145 3.911263 11.019841 2.194021 35 H 2.724922 5.315168 7.083204 9.201410 2.808496 36 H 4.012177 5.451105 6.766308 10.954640 2.749904 37 H 3.220522 6.383692 7.831297 10.052187 3.485320 38 H 3.785398 2.023708 4.124754 9.701135 1.926958 39 H 5.190209 3.553060 4.895177 11.388038 2.706831 40 H 7.567110 5.763452 5.184494 15.004699 4.704684 41 H 7.498280 5.178853 5.597465 13.841094 4.699171 42 H 6.380136 3.221573 2.148081 13.023976 3.914668 43 H 3.348277 7.279874 8.623244 7.724595 5.746874 44 H 7.235154 2.096529 2.143890 12.302880 4.891473 45 H 4.094128 8.310520 9.963969 5.620195 7.047801 46 H 2.436318 6.033342 8.186734 5.638310 4.822928 47 H 5.827645 9.779004 11.618094 3.482617 8.843536 48 H 4.826864 7.952560 10.154561 3.483841 7.215675 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844043 4.482841 17 C 3.536634 3.650109 1.392175 3.571938 4.870410 18 C 3.659602 4.394552 5.859305 4.258455 2.213747 19 C 4.437279 4.369051 2.443102 4.855177 5.814932 20 C 4.710689 4.804968 2.431594 4.632975 6.124948 21 C 4.792897 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470807 6.135977 4.769227 2.429485 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918520 5.535126 6.990655 5.288240 3.573483 25 C 5.581914 3.463481 3.999213 6.491244 6.155766 26 C 6.147303 6.638947 8.275039 6.577951 4.716045 27 C 5.190248 5.836595 7.009410 5.292762 4.106865 28 C 7.333150 7.781376 9.375355 7.636065 5.959616 29 C 6.548327 7.106762 8.274723 6.556236 5.488581 30 C 7.509683 7.990281 9.379763 7.630762 6.286760 31 C 8.881304 9.318997 10.677035 8.928588 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088555 3.443723 4.166257 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431959 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714895 3.897702 2.124624 3.555820 4.884032 40 H 5.154905 5.039776 3.415740 5.647356 6.464770 41 H 5.585544 5.718326 3.413964 5.322378 6.973639 42 H 4.943568 2.859406 3.756029 6.230378 5.513560 43 H 4.933836 5.327191 7.129317 5.814306 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010413 45 H 6.334661 6.777486 8.535788 6.905199 4.843903 46 H 4.534673 5.273758 6.173943 4.508213 3.698186 47 H 8.271242 8.664144 10.352614 8.618352 6.853760 48 H 7.007783 7.566753 8.529116 6.864905 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742690 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408039 4.183930 6.830072 4.136321 4.805878 22 C 6.629363 7.218008 1.368512 7.983014 8.491156 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712986 1.466531 9.227955 9.081440 25 C 4.524540 4.140072 7.341906 5.119406 4.771190 26 C 9.088659 9.062316 2.503127 10.449569 10.429619 27 C 8.083608 7.493231 2.473752 9.371944 8.858379 28 C 10.279479 10.050052 3.768673 11.630497 11.427487 29 C 9.398924 8.655102 3.749947 10.668671 10.007279 30 C 10.423453 9.872592 4.258852 11.734935 11.240859 31 C 11.765862 11.086580 5.685746 13.061315 12.442737 32 H 2.761967 3.826882 4.305871 3.979020 4.792620 33 H 4.117499 4.453788 3.623425 5.440114 5.704457 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563077 3.784563 4.041441 5.579337 4.944270 36 H 3.389059 2.933425 5.317396 4.164085 3.785489 37 H 4.564713 4.566465 4.301985 5.517952 5.515590 38 H 3.951068 2.847705 4.891041 4.997439 4.156180 39 H 3.342784 1.079644 6.516412 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348684 4.695140 7.058893 4.013351 5.210050 43 H 7.541537 8.249665 2.209994 8.886763 9.511147 44 H 5.392496 4.653826 8.080508 5.858776 5.166822 45 H 9.207571 9.450934 2.733346 10.575037 10.795979 46 H 7.326668 6.542210 2.658614 8.566881 7.892358 47 H 11.205724 11.074148 4.641508 12.567284 12.451735 48 H 9.739386 8.740298 4.614599 10.950949 10.054607 21 22 23 24 25 21 C 0.000000 22 C 6.790643 0.000000 23 C 4.761879 8.799301 0.000000 24 C 7.886283 2.532457 9.735851 0.000000 25 C 2.086434 7.654705 5.205123 8.112675 0.000000 26 C 8.909307 3.020019 11.032711 1.398887 9.209012 27 C 8.119646 3.764361 9.686120 1.398585 8.008331 28 C 9.988977 4.399600 12.127849 2.417356 10.085519 29 C 9.289126 4.943650 10.911628 2.417915 8.997957 30 C 10.165469 5.203435 12.077604 2.792527 9.993178 31 C 11.419143 6.606939 13.342023 4.219440 11.104226 32 H 4.767974 4.222394 4.826358 5.677431 5.908832 33 H 3.239565 3.778676 6.088962 4.650610 3.879576 34 H 2.642878 4.400808 5.188585 5.927335 4.126346 35 H 6.314421 4.843177 5.707563 4.821360 6.492527 36 H 5.973637 5.788564 4.300930 6.341780 6.424281 37 H 6.864323 4.693498 5.911395 5.330637 7.509958 38 H 3.744677 5.588616 5.044689 5.591323 3.222819 39 H 4.670503 7.182325 3.363508 7.316371 4.219307 40 H 4.586922 8.499828 2.156208 9.956161 5.816186 41 H 5.637986 9.353352 2.136689 9.739547 5.280762 42 H 1.077129 6.817874 4.894063 8.228497 3.142867 43 H 7.506551 1.076265 9.766453 2.938547 8.438336 44 H 3.127194 8.502541 5.730900 8.723102 1.077017 45 H 9.006358 2.722203 11.278180 2.156294 9.524903 46 H 7.535382 4.024989 8.783391 2.139035 7.321116 47 H 10.824902 5.058447 13.115067 3.397051 10.979412 48 H 9.656355 5.881785 11.060916 3.397835 9.150975 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490505 8.366442 33 H 5.699345 4.992766 6.805594 6.224010 7.036303 34 H 6.921591 6.437990 8.156851 7.749742 8.526918 35 H 6.170792 4.572742 7.095828 5.753415 6.921179 36 H 7.649784 6.266586 8.689792 7.495012 8.626082 37 H 6.513929 5.464331 7.587811 6.704104 7.674494 38 H 6.889913 5.285951 7.752683 6.363150 7.526845 39 H 8.694259 6.918770 9.574090 7.988499 9.264277 40 H 11.120966 10.205866 12.350392 11.529933 12.542403 41 H 11.113008 9.383748 12.036149 10.452877 11.739903 42 H 9.186293 8.616964 10.345272 9.841840 10.648114 43 H 2.911302 4.307345 4.244287 5.305650 5.283324 44 H 9.822304 8.478698 10.597182 9.360009 10.388486 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353813 3.321063 0.000000 34 H 9.896314 2.563567 1.772995 0.000000 35 H 8.156643 3.051466 4.239089 4.683860 0.000000 36 H 9.894943 2.504063 4.717410 4.515151 1.770931 37 H 8.972048 2.479231 4.892864 4.822441 1.768374 38 H 8.698501 4.021748 2.540861 3.480893 3.450643 39 H 10.410067 4.273449 4.487584 4.651950 3.447230 40 H 13.895268 4.515575 6.118433 4.701898 6.463239 41 H 12.877273 5.761171 6.552451 6.205403 5.490119 42 H 11.948024 4.685823 3.632259 2.541240 6.706201 43 H 6.616601 5.156179 4.594616 5.161002 5.901274 44 H 11.411834 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835722 5.863932 6.895706 6.655770 46 H 4.585742 5.542422 4.546506 5.975093 3.686234 47 H 2.666959 8.938337 7.671305 8.973348 8.122374 48 H 2.667270 8.012596 6.738423 8.308605 5.950986 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987672 6.187945 5.968680 4.938585 0.000000 41 H 4.433097 6.198561 4.711740 2.494348 4.285583 42 H 6.208410 6.989261 4.556678 5.338015 4.228540 43 H 6.830615 5.666813 6.563641 8.233908 9.337646 44 H 7.101280 8.264533 3.740176 4.576366 6.584159 45 H 7.984617 6.762886 7.384471 9.194492 11.159276 46 H 5.409886 4.812759 4.422562 5.913471 9.450821 47 H 9.684518 8.516949 8.763525 10.624098 13.250556 48 H 7.715673 7.083163 6.482979 7.969876 11.868068 41 42 43 44 45 41 H 0.000000 42 H 6.128264 0.000000 43 H 10.392201 7.464409 0.000000 44 H 5.476639 4.155445 9.289775 0.000000 45 H 11.552511 9.163654 2.249083 10.215549 0.000000 46 H 8.370974 8.092525 4.774353 7.764040 4.281443 47 H 13.082157 11.136268 4.693236 11.498781 2.449257 48 H 10.394268 10.294815 6.323544 9.404073 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252993789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854784806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000629 -0.000003283 -0.000002136 2 9 0.000000426 -0.000003541 -0.000000935 3 9 0.000000093 -0.000000206 -0.000000709 4 8 -0.000000113 0.000001334 0.000000630 5 7 -0.000000644 -0.000001717 0.000003071 6 7 0.000000408 0.000000206 -0.000001382 7 7 -0.000001096 -0.000000277 0.000003996 8 7 -0.000001021 -0.000002330 0.000004990 9 7 -0.000000412 0.000005237 0.000000606 10 6 -0.000000020 -0.000000398 -0.000000076 11 6 0.000000499 -0.000000616 -0.000001982 12 6 -0.000000190 -0.000001895 0.000001349 13 6 0.000000014 -0.000000332 -0.000000253 14 6 0.000000686 0.000001000 -0.000003165 15 6 0.000000423 -0.000001112 -0.000001695 16 6 0.000000379 -0.000001893 -0.000000622 17 6 -0.000000056 0.000001334 0.000000128 18 6 0.000000421 -0.000000535 -0.000001322 19 6 0.000000205 -0.000001918 -0.000000825 20 6 -0.000000038 0.000001407 -0.000000100 21 6 -0.000000656 -0.000003081 0.000003685 22 6 0.000000552 -0.000002523 -0.000001729 23 6 0.000000207 -0.000000206 -0.000000513 24 6 0.000000147 0.000000628 -0.000000938 25 6 -0.000001224 -0.000000506 0.000005358 26 6 0.000000177 -0.000000076 -0.000001014 27 6 -0.000000043 0.000002490 -0.000000355 28 6 0.000000043 0.000001100 -0.000000546 29 6 -0.000000232 0.000003703 -0.000000128 30 6 -0.000000113 0.000003004 -0.000000062 31 6 -0.000000173 0.000004204 0.000000180 32 1 0.000000649 -0.000001870 -0.000002460 33 1 -0.000000276 -0.000001681 0.000001684 34 1 -0.000000041 -0.000003288 0.000000837 35 1 0.000000525 0.000002280 -0.000002676 36 1 0.000000714 0.000001322 -0.000003325 37 1 0.000001053 0.000000723 -0.000004566 38 1 -0.000000559 0.000001454 0.000001938 39 1 -0.000000260 0.000002589 0.000000423 40 1 0.000000431 -0.000003179 -0.000001140 41 1 -0.000000168 0.000002693 0.000000138 42 1 -0.000000533 -0.000004417 0.000003123 43 1 0.000000576 -0.000003425 -0.000001682 44 1 -0.000001524 0.000000339 0.000006361 45 1 0.000000385 -0.000001520 -0.000001308 46 1 -0.000000056 0.000003030 -0.000000472 47 1 0.000000125 0.000000583 -0.000000613 48 1 -0.000000317 0.000005164 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001891 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 0.000000040 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= 5.00D-11 DEPred=-2.22D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.30318479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 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0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.146171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570526 2.601826 2 9 0 -3.556453 -0.945736 1.733666 3 9 0 -6.924680 -0.955652 -1.506372 4 8 0 -0.782365 0.315524 -1.214394 5 7 0 -2.183173 1.986171 0.810077 6 7 0 1.563171 -1.044161 0.236820 7 7 0 -1.974606 2.727561 -0.298814 8 7 0 -3.796948 3.457350 0.804317 9 7 0 8.658685 0.774921 -1.744821 10 6 0 -1.502783 -0.184671 -0.115634 11 6 0 -0.864160 -1.546710 0.272606 12 6 0 -1.375807 0.813211 1.054979 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773679 -2.474267 -0.935783 15 6 0 0.491470 -1.365354 0.888596 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407586 -0.220055 -1.795906 18 6 0 2.655852 -0.935381 1.065371 19 6 0 -5.260858 -0.963141 0.138705 20 6 0 -4.734914 -0.405274 -2.157407 21 6 0 -3.278541 2.424610 1.443612 22 6 0 2.396176 -1.184080 2.385804 23 6 0 -5.638406 -0.773934 -1.178594 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967387 3.596912 -0.254062 26 6 0 5.120589 -0.540812 1.252535 27 6 0 4.028768 -0.250218 -0.875015 28 6 0 6.331270 -0.193811 0.685542 29 6 0 5.234889 0.097461 -1.453339 30 6 0 6.394906 0.127987 -0.674322 31 6 0 7.643792 0.485080 -1.264959 32 1 0 -1.519391 -1.987158 1.024920 33 1 0 -0.332457 1.112522 1.137363 34 1 0 -1.699277 0.378660 1.995711 35 1 0 -0.097714 -2.051155 -1.674373 36 1 0 -1.754217 -2.608794 -1.389362 37 1 0 -0.395102 -3.448637 -0.632379 38 1 0 -1.020615 1.253140 -1.304490 39 1 0 -2.679145 0.062792 -2.540891 40 1 0 -5.972220 -1.247798 0.898243 41 1 0 -5.068750 -0.268265 -3.174899 42 1 0 -3.646951 1.972270 2.349078 43 1 0 3.070681 -1.162190 3.224201 44 1 0 -3.088487 4.355628 -1.008814 45 1 0 5.089032 -0.794186 2.302657 46 1 0 3.126081 -0.275574 -1.466775 47 1 0 7.228952 -0.172735 1.286092 48 1 0 5.285580 0.346219 -2.503459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522112 4.239976 6.279265 0.000000 5 N 4.942353 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852487 7 N 5.854594 4.486237 6.287089 2.842120 1.350110 8 N 7.009120 4.506517 5.881885 4.799372 2.183729 9 N 9.329629 12.816790 15.680975 9.467091 11.204486 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288660 16 C 5.208521 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604842 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310850 5.658339 19 C 6.518451 2.334353 2.339794 4.850027 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786253 3.394200 5.781254 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788250 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621285 11.064230 5.107898 6.655866 25 C 6.973553 4.993366 6.160705 4.057594 2.083716 26 C 4.694502 8.699799 12.364148 6.454759 7.741211 27 C 4.962210 8.051368 10.994283 4.856155 6.813896 28 C 6.065377 9.971510 13.457529 7.380581 8.789969 29 C 6.276753 9.409194 12.205203 6.025943 7.982350 30 C 6.749415 10.294699 13.389472 7.200005 8.901670 31 C 8.172471 11.682657 14.641529 8.428015 10.155210 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240592 3.871194 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506292 5.178961 36 H 4.821515 3.970783 5.429572 3.086543 5.112264 37 H 3.909498 4.675128 7.043737 3.828528 5.900426 38 H 5.132746 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895429 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647372 2.983568 5.846428 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060588 6.583551 44 H 7.927259 5.987039 6.570664 4.656490 3.121263 45 H 4.424297 8.665513 12.604128 6.933571 7.927367 46 H 4.889408 7.439637 10.073821 3.960940 6.203848 47 H 6.763424 10.822329 14.447702 8.406665 9.668275 48 H 7.096959 9.889586 12.319882 6.203434 8.333741 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907365 12.993702 0.000000 10 C 3.203595 2.955887 4.401570 10.335884 0.000000 11 C 2.479067 4.452977 5.824481 10.007225 1.553615 12 C 3.571668 2.419928 3.593915 10.417839 1.543447 13 C 4.634497 3.282763 4.147013 11.753337 1.526402 14 C 2.980113 5.376521 6.881293 10.009058 2.538993 15 C 1.294806 4.923762 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243044 12.870076 2.558147 17 C 5.433190 3.603215 4.520627 12.107331 2.540244 18 C 1.375602 6.059644 7.810433 6.845167 4.387777 19 C 6.825216 4.961065 4.703915 14.153523 3.846275 20 C 6.768041 4.570375 4.956961 13.451824 3.829383 21 C 6.077080 2.197288 1.320604 12.465349 3.520357 22 C 2.309027 6.450724 7.899288 7.753629 4.738975 23 C 7.344327 5.143726 5.022616 14.391886 4.310510 24 C 2.447714 6.828963 8.740599 5.378871 5.501702 25 C 6.504343 1.320374 1.351967 12.056182 4.057659 26 C 3.733665 7.964342 9.783080 4.820105 6.772576 27 C 2.818810 6.726044 8.820887 4.821162 5.583817 28 C 4.864073 8.859512 10.766888 3.501709 7.874919 29 C 4.200172 7.760617 9.897471 3.502327 6.874975 30 C 5.054678 8.771974 10.823350 2.586346 7.923597 31 C 6.447315 9.923495 12.000284 1.159432 9.242800 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009263 2.714334 4.196646 9.447835 2.149971 34 H 3.970099 3.295146 3.911262 11.019799 2.194021 35 H 2.724929 5.315168 7.083210 9.201422 2.808496 36 H 4.012183 5.451105 6.766319 10.954652 2.749904 37 H 3.220535 6.383692 7.831303 10.052215 3.485320 38 H 3.785390 2.023710 4.124758 9.701104 1.926957 39 H 5.190209 3.553066 4.895194 11.388031 2.706831 40 H 7.567105 5.763449 5.184501 15.004684 4.704684 41 H 7.498281 5.178858 5.597486 13.841092 4.699171 42 H 6.380115 3.221573 2.148081 13.023914 3.914672 43 H 3.348277 7.279884 8.623243 7.724594 5.746879 44 H 7.235140 2.096529 2.143890 12.302813 4.891477 45 H 4.094125 8.310555 9.963996 5.620195 7.047813 46 H 2.436318 6.033238 8.186630 5.638311 4.822886 47 H 5.827643 9.779014 11.618093 3.482617 8.843538 48 H 4.826864 7.952456 10.154449 3.483841 7.215638 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389898 3.844048 4.482837 17 C 3.536633 3.650111 1.392174 3.571939 4.870410 18 C 3.659601 4.394537 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124947 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159037 6.496032 24 C 4.918520 5.535102 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147301 6.638943 8.275040 6.577947 4.716044 27 C 5.190248 5.836539 7.009390 5.292786 4.106864 28 C 7.333148 7.781363 9.375353 7.636064 5.959615 29 C 6.548327 7.106705 8.274702 6.556259 5.488580 30 C 7.509682 7.990244 9.379751 7.630773 6.286759 31 C 8.881302 9.318957 10.677021 8.928601 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735310 39 H 3.714893 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039775 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756040 6.230385 5.513553 43 H 4.933836 5.327193 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334658 6.777505 8.535797 6.905182 4.843901 46 H 4.534673 5.273680 6.173914 4.508252 3.698185 47 H 8.271240 8.664143 10.352616 8.618345 6.853758 48 H 7.007783 7.566680 8.529088 6.864938 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183943 6.830053 4.136330 4.805893 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524543 4.140084 7.341894 5.119411 4.771202 26 C 9.088656 9.062320 2.503127 10.449566 10.429622 27 C 8.083588 7.493217 2.473751 9.371928 8.858369 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398903 8.655087 3.749946 10.668654 10.007269 30 C 10.423439 9.872585 4.258851 11.734923 11.240855 31 C 11.765846 11.086572 5.685745 13.061303 12.442732 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117498 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643209 4.234827 5.203656 35 H 4.563083 3.784568 4.041444 5.579345 4.944277 36 H 3.389068 2.933424 5.317399 4.164095 3.785491 37 H 4.564717 4.566464 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891040 4.997437 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348694 4.695154 7.058871 4.013364 5.210066 43 H 7.541533 8.249669 2.209993 8.886757 9.511148 44 H 5.392498 4.653838 8.080498 5.858780 5.166834 45 H 9.207574 9.450945 2.733345 10.575040 10.795987 46 H 7.326640 6.542188 2.658613 8.566859 7.892341 47 H 11.205721 11.074154 4.641507 12.567283 12.451741 48 H 9.739359 8.740277 4.614599 10.950928 10.054591 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886251 2.532456 9.735847 0.000000 25 C 2.086434 7.654709 5.205132 8.112648 0.000000 26 C 8.909300 3.020020 11.032711 1.398886 9.209015 27 C 8.119575 3.764359 9.686108 1.398585 8.008256 28 C 9.988957 4.399601 12.127848 2.417355 10.085507 29 C 9.289049 4.943648 10.911616 2.417915 8.997875 30 C 10.165417 5.203435 12.077597 2.792526 9.993127 31 C 11.419085 6.606939 13.342015 4.219440 11.104168 32 H 4.767977 4.222393 4.826352 5.677431 5.908834 33 H 3.239564 3.778679 6.088963 4.650579 3.879577 34 H 2.642877 4.400802 5.188586 5.927309 4.126345 35 H 6.314426 4.843175 5.707571 4.821367 6.492532 36 H 5.973647 5.788562 4.300937 6.341786 6.424288 37 H 6.864328 4.693494 5.911398 5.330651 7.509963 38 H 3.744681 5.588628 5.044688 5.591313 3.222823 39 H 4.670516 7.182332 3.363508 7.316372 4.219322 40 H 4.586929 8.499820 2.156208 9.956152 5.816188 41 H 5.638002 9.353355 2.136689 9.739548 5.280777 42 H 1.077129 6.817864 4.894078 8.228463 3.142867 43 H 7.506547 1.076265 9.766450 2.938547 8.438343 44 H 3.127194 8.502548 5.730909 8.723078 1.077017 45 H 9.006380 2.722206 11.278185 2.156294 9.524938 46 H 7.535286 4.024985 8.783374 2.139035 7.321009 47 H 10.824898 5.058449 13.115068 3.397051 10.979418 48 H 9.656255 5.881783 11.060899 3.397835 9.150861 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366442 33 H 5.699341 4.992695 6.805579 6.223940 7.036258 34 H 6.921583 6.437939 8.156835 7.749689 8.526882 35 H 6.170787 4.572767 7.095827 5.753438 6.921190 36 H 7.649780 6.266606 8.689792 7.495033 8.626092 37 H 6.513923 5.464374 7.587812 6.704146 7.674517 38 H 6.889922 5.285906 7.752684 6.363103 7.526821 39 H 8.694267 6.918758 9.574095 7.988486 9.264272 40 H 11.120961 10.205850 12.350384 11.529915 12.542390 41 H 11.113014 9.383742 12.036154 10.452870 11.739902 42 H 9.186280 8.616896 10.345248 9.841766 10.648062 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822309 8.478622 10.597172 9.359924 10.388435 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353765 3.321064 0.000000 34 H 9.896274 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972074 2.479232 4.892860 4.822441 1.768374 38 H 8.698473 4.021747 2.540862 3.480894 3.450641 39 H 10.410061 4.273444 4.487586 4.651953 3.447233 40 H 13.895255 4.515571 6.118432 4.701898 6.463247 41 H 12.877272 5.761164 6.552453 6.205406 5.490125 42 H 11.947966 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594622 5.160999 5.901272 44 H 11.411774 6.843176 4.766500 5.174297 7.101729 45 H 4.570690 6.835718 5.863957 6.895718 6.655754 46 H 4.585743 5.542425 4.546409 5.975024 3.686277 47 H 2.666960 8.938335 7.671304 8.973342 8.122367 48 H 2.667270 8.012599 6.738334 8.308539 5.951020 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987684 6.187951 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208423 6.989266 4.556682 5.338029 4.228550 43 H 6.830613 5.666807 6.563654 8.233916 9.337637 44 H 7.101286 8.264537 3.740181 4.576381 6.584160 45 H 7.984602 6.762859 7.384500 9.194506 11.159276 46 H 5.409919 4.812824 4.422487 5.913449 9.450800 47 H 9.684512 8.516940 8.763537 10.624107 13.250552 48 H 7.715702 7.083221 6.482911 7.969855 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128281 0.000000 43 H 10.392204 7.464399 0.000000 44 H 5.476655 4.155445 9.289784 0.000000 45 H 11.552521 9.163669 2.249091 10.215588 0.000000 46 H 8.370962 8.092435 4.774349 7.763931 4.281442 47 H 13.082164 11.136258 4.693240 11.498792 2.449258 48 H 10.394257 10.294721 6.323541 9.403953 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259049351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860840456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3346 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2263 2026. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000708 -0.000003363 -0.000001997 2 9 0.000000389 -0.000003538 -0.000000875 3 9 0.000000251 -0.000000184 -0.000000664 4 8 -0.000000298 0.000001436 0.000000604 5 7 -0.000000678 -0.000001922 0.000003047 6 7 0.000000280 0.000000164 -0.000001457 7 7 -0.000000731 -0.000000178 0.000003976 8 7 -0.000001105 -0.000002429 0.000005318 9 7 -0.000000420 0.000005171 0.000000585 10 6 0.000000066 -0.000000287 0.000000047 11 6 0.000000472 -0.000000707 -0.000001909 12 6 -0.000000240 -0.000001940 0.000001342 13 6 0.000000118 -0.000000283 -0.000000125 14 6 0.000000722 0.000001058 -0.000003224 15 6 0.000000523 -0.000001005 -0.000001805 16 6 0.000000115 -0.000001895 -0.000000667 17 6 -0.000000115 0.000001360 0.000000016 18 6 0.000000265 -0.000000659 -0.000001336 19 6 0.000000358 -0.000001899 -0.000000819 20 6 -0.000000079 0.000001409 -0.000000074 21 6 -0.000000832 -0.000002965 0.000003666 22 6 0.000000479 -0.000002464 -0.000001565 23 6 0.000000078 -0.000000248 -0.000000506 24 6 0.000000233 0.000000620 -0.000000925 25 6 -0.000001295 -0.000000698 0.000005212 26 6 0.000000275 -0.000000031 -0.000000907 27 6 0.000000004 0.000002512 -0.000000594 28 6 0.000000096 0.000001138 -0.000000597 29 6 -0.000000110 0.000003681 -0.000000076 30 6 -0.000000122 0.000003004 -0.000000205 31 6 -0.000000336 0.000004245 0.000000314 32 1 0.000000708 -0.000001932 -0.000002481 33 1 -0.000000322 -0.000001663 0.000001682 34 1 -0.000000000 -0.000003281 0.000000734 35 1 0.000000509 0.000002243 -0.000002654 36 1 0.000000722 0.000001332 -0.000003307 37 1 0.000001041 0.000000742 -0.000004553 38 1 -0.000000518 0.000001466 0.000001915 39 1 -0.000000200 0.000002625 0.000000394 40 1 0.000000451 -0.000003179 -0.000001169 41 1 -0.000000166 0.000002701 0.000000116 42 1 -0.000000471 -0.000004389 0.000003032 43 1 0.000000561 -0.000003421 -0.000001675 44 1 -0.000001517 0.000000396 0.000006293 45 1 0.000000389 -0.000001483 -0.000001315 46 1 -0.000000043 0.000003013 -0.000000453 47 1 0.000000111 0.000000597 -0.000000599 48 1 -0.000000324 0.000005128 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006293 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000038 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -3.59D-11 DEPred=-1.15D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.65532254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 -0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 -0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.589333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570496 2.601824 2 9 0 -3.556459 -0.945762 1.733656 3 9 0 -6.924671 -0.955659 -1.506396 4 8 0 -0.782367 0.315554 -1.214377 5 7 0 -2.183197 1.986169 0.810104 6 7 0 1.563178 -1.044154 0.236814 7 7 0 -1.974627 2.727573 -0.298776 8 7 0 -3.796989 3.457329 0.804344 9 7 0 8.658709 0.774855 -1.744837 10 6 0 -1.502786 -0.184658 -0.115626 11 6 0 -0.864155 -1.546697 0.272602 12 6 0 -1.375823 0.813213 1.054999 13 6 0 -2.968340 -0.395537 -0.486548 14 6 0 -0.773669 -2.474242 -0.935796 15 6 0 0.491475 -1.365339 0.888592 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407582 -0.220032 -1.795905 18 6 0 2.655858 -0.935369 1.065366 19 6 0 -5.260857 -0.963159 0.138687 20 6 0 -4.734908 -0.405256 -2.157414 21 6 0 -3.278577 2.424588 1.443632 22 6 0 2.396179 -1.184052 2.385801 23 6 0 -5.638401 -0.773936 -1.178611 24 6 0 3.952388 -0.572936 0.483674 25 6 0 -2.967419 3.596911 -0.254026 26 6 0 5.120587 -0.540753 1.252543 27 6 0 4.028792 -0.250291 -0.875039 28 6 0 6.331272 -0.193769 0.685548 29 6 0 5.234917 0.097370 -1.453365 30 6 0 6.394923 0.127954 -0.674333 31 6 0 7.643813 0.485029 -1.264973 32 1 0 -1.519382 -1.987156 1.024912 33 1 0 -0.332476 1.112531 1.137391 34 1 0 -1.699295 0.378649 1.995724 35 1 0 -0.097707 -2.051119 -1.674383 36 1 0 -1.754208 -2.608770 -1.389375 37 1 0 -0.395086 -3.448612 -0.632402 38 1 0 -1.020621 1.253170 -1.304462 39 1 0 -2.679140 0.062830 -2.540883 40 1 0 -5.972219 -1.247832 0.898218 41 1 0 -5.068740 -0.268235 -3.174906 42 1 0 -3.646991 1.972233 2.349090 43 1 0 3.070683 -1.162160 3.224198 44 1 0 -3.088521 4.355634 -1.008771 45 1 0 5.089018 -0.794066 2.302679 46 1 0 3.126115 -0.275691 -1.466810 47 1 0 7.228944 -0.172647 1.286109 48 1 0 5.285620 0.346070 -2.503499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522098 4.239977 6.279265 0.000000 5 N 4.942334 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665460 3.075117 4.852509 7 N 5.854572 4.486241 6.287089 2.842120 1.350110 8 N 7.009104 4.506515 5.881868 4.799367 2.183729 9 N 9.329630 12.816815 15.680984 9.467114 11.204549 10 C 3.788356 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809189 12 C 3.544994 2.882662 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411195 2.823168 14 C 3.953964 4.148029 6.361329 2.803685 4.993015 15 C 1.743805 4.156434 7.804040 2.978348 4.288663 16 C 5.208521 1.352435 3.580241 3.719489 3.281719 17 C 6.196504 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310850 5.658356 19 C 6.518453 2.334352 2.339793 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126919 4.586536 21 C 5.786239 3.394199 5.781240 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031228 5.788247 23 C 7.460363 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064234 5.107906 6.655898 25 C 6.973533 4.993368 6.160696 4.057589 2.083716 26 C 4.694501 8.699806 12.364147 6.454752 7.741211 27 C 4.962213 8.051397 10.994295 4.856190 6.813976 28 C 6.065377 9.971521 13.457530 7.380581 8.789984 29 C 6.276755 9.409225 12.205215 6.025979 7.982435 30 C 6.749416 10.294721 13.389479 7.200023 8.901722 31 C 8.172472 11.682681 14.641537 8.428036 10.155269 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240569 3.871197 7.397571 2.523567 2.072565 34 H 3.183488 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979911 6.916335 2.506294 5.178961 36 H 4.821522 3.970772 5.429564 3.086547 5.112260 37 H 3.909515 4.675123 7.043733 3.828529 5.900425 38 H 5.132727 4.527244 6.306942 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328355 3.895421 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647362 2.983563 5.846411 4.863019 2.123997 43 H 2.443171 6.796143 11.060211 6.060577 6.583546 44 H 7.927237 5.987042 6.570656 4.656486 3.121263 45 H 4.424296 8.665511 12.604123 6.933550 7.927332 46 H 4.889412 7.439675 10.073839 3.961000 6.203962 47 H 6.763422 10.822334 14.447700 8.406657 9.668271 48 H 7.096962 9.889624 12.319900 6.203485 8.333854 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022595 2.251759 0.000000 9 N 7.588299 10.907430 12.993783 0.000000 10 C 3.203605 2.955887 4.401566 10.335907 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571690 2.419927 3.593915 10.417888 1.543447 13 C 4.634503 3.282764 4.147003 11.753356 1.526402 14 C 2.980104 5.376521 6.881285 10.009043 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503392 4.073999 4.243036 12.870096 2.558148 17 C 5.433193 3.603211 4.520610 12.107344 2.540244 18 C 1.375602 6.059655 7.810452 6.845168 4.387781 19 C 6.825221 4.961067 4.703905 14.153539 3.846275 20 C 6.768043 4.570372 4.956941 13.451834 3.829383 21 C 6.077103 2.197288 1.320604 12.465422 3.520353 22 C 2.309027 6.450714 7.899288 7.753630 4.738971 23 C 7.344330 5.143726 5.022600 14.391897 4.310510 24 C 2.447715 6.828990 8.740636 5.378872 5.501713 25 C 6.504363 1.320374 1.351967 12.056259 4.057656 26 C 3.733668 7.964334 9.783083 4.820105 6.772574 27 C 2.818810 6.726128 8.820977 4.821162 5.583849 28 C 4.864076 8.859520 10.766907 3.501709 7.874924 29 C 4.200173 7.760707 9.897571 3.502326 6.875008 30 C 5.054680 8.772026 10.823414 2.586346 7.923616 31 C 6.447316 9.923555 12.000358 1.159432 9.242822 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009292 2.714332 4.196647 9.447893 2.149971 34 H 3.970121 3.295145 3.911263 11.019846 2.194021 35 H 2.724921 5.315169 7.083204 9.201408 2.808496 36 H 4.012177 5.451106 6.766307 10.954638 2.749904 37 H 3.220521 6.383692 7.831297 10.052183 3.485320 38 H 3.785400 2.023709 4.124754 9.701141 1.926958 39 H 5.190210 3.553060 4.895176 11.388042 2.706831 40 H 7.567110 5.763452 5.184494 15.004701 4.704684 41 H 7.498281 5.178853 5.597464 13.841097 4.699171 42 H 6.380139 3.221573 2.148080 13.023986 3.914667 43 H 3.348277 7.279872 8.623242 7.724595 5.746873 44 H 7.235157 2.096529 2.143890 12.302893 4.891474 45 H 4.094129 8.310511 9.963960 5.620195 7.047798 46 H 2.436317 6.033363 8.186754 5.638310 4.822936 47 H 5.827645 9.779001 11.618091 3.482617 8.843535 48 H 4.826863 7.952581 10.154582 3.483841 7.215682 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482841 17 C 3.536634 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394553 5.859305 4.258455 2.213747 19 C 4.437279 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994563 5.374468 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918520 5.535129 6.990657 5.288240 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147303 6.638945 8.275039 6.577953 4.716045 27 C 5.190248 5.836605 7.009414 5.292758 4.106865 28 C 7.333151 7.781376 9.375356 7.636066 5.959616 29 C 6.548328 7.106772 8.274728 6.556232 5.488581 30 C 7.509684 7.990286 9.379766 7.630761 6.286761 31 C 8.881304 9.319003 10.677038 8.928587 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647355 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327189 7.129316 5.814306 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010413 45 H 6.334662 6.777479 8.535786 6.905203 4.843903 46 H 4.534673 5.273773 6.173950 4.508206 3.698186 47 H 8.271243 8.664142 10.352613 8.618354 6.853760 48 H 7.007783 7.566766 8.529122 6.864899 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183929 6.830074 4.136320 4.805877 22 C 6.629362 7.218008 1.368512 7.983014 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712988 1.466531 9.227956 9.081441 25 C 4.524540 4.140071 7.341907 5.119407 4.771189 26 C 9.088658 9.062316 2.503128 10.449568 10.429618 27 C 8.083612 7.493235 2.473752 9.371948 8.858382 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398928 8.655106 3.749947 10.668675 10.007283 30 C 10.423455 9.872595 4.258852 11.734937 11.240862 31 C 11.765865 11.086584 5.685746 13.061318 12.442740 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623427 5.440114 5.704457 34 H 2.948088 4.201561 4.643227 4.234827 5.203654 35 H 4.563076 3.784563 4.041441 5.579336 4.944270 36 H 3.389058 2.933425 5.317396 4.164084 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891041 4.997439 4.156180 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348683 4.695139 7.058895 4.013350 5.210048 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653826 8.080510 5.858777 5.166822 45 H 9.207569 9.450933 2.733346 10.575035 10.795977 46 H 7.326673 6.542217 2.658614 8.566886 7.892363 47 H 11.205723 11.074148 4.641508 12.567284 12.451735 48 H 9.739392 8.740304 4.614599 10.950954 10.054613 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761878 8.799301 0.000000 24 C 7.886287 2.532457 9.735852 0.000000 25 C 2.086434 7.654703 5.205123 8.112679 0.000000 26 C 8.909305 3.020018 11.032710 1.398887 9.209010 27 C 8.119659 3.764361 9.686123 1.398585 8.008346 28 C 9.988978 4.399600 12.127850 2.417356 10.085520 29 C 9.289140 4.943650 10.911632 2.417915 8.997973 30 C 10.165476 5.203435 12.077607 2.792527 9.993187 31 C 11.419152 6.606940 13.342026 4.219440 11.104237 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650614 3.879576 34 H 2.642878 4.400806 5.188585 5.927337 4.126346 35 H 6.314421 4.843177 5.707563 4.821360 6.492527 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693499 5.911395 5.330635 7.509958 38 H 3.744678 5.588615 5.044689 5.591325 3.222819 39 H 4.670502 7.182325 3.363508 7.316373 4.219307 40 H 4.586922 8.499827 2.156208 9.956162 5.816187 41 H 5.637985 9.353351 2.136689 9.739548 5.280761 42 H 1.077129 6.817872 4.894061 8.228501 3.142867 43 H 7.506549 1.076265 9.766452 2.938547 8.438334 44 H 3.127194 8.502539 5.730901 8.723107 1.077017 45 H 9.006350 2.722202 11.278178 2.156294 9.524894 46 H 7.535400 4.024989 8.783396 2.139035 7.321138 47 H 10.824899 5.058447 13.115066 3.397051 10.979409 48 H 9.656374 5.881785 11.060921 3.397835 9.150998 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699343 4.992777 6.805595 6.224021 7.036309 34 H 6.921590 6.437998 8.156851 7.749750 8.526923 35 H 6.170794 4.572738 7.095829 5.753411 6.921178 36 H 7.649786 6.266582 8.689793 7.495009 8.626081 37 H 6.513932 5.464323 7.587811 6.704096 7.674491 38 H 6.889911 5.285960 7.752683 6.363160 7.526850 39 H 8.694259 6.918775 9.574091 7.988504 9.264280 40 H 11.120965 10.205869 12.350391 11.529936 12.542405 41 H 11.113008 9.383752 12.036150 10.452881 11.739906 42 H 9.186291 8.616976 10.345272 9.841853 10.648122 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822301 8.478713 10.597182 9.360026 10.388495 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353820 3.321063 0.000000 34 H 9.896319 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504063 4.717410 4.515151 1.770931 37 H 8.972044 2.479231 4.892864 4.822441 1.768374 38 H 8.698507 4.021748 2.540861 3.480893 3.450643 39 H 10.410071 4.273450 4.487584 4.651950 3.447231 40 H 13.895271 4.515574 6.118433 4.701898 6.463238 41 H 12.877277 5.761171 6.552451 6.205403 5.490119 42 H 11.948033 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156179 4.594614 5.161001 5.901275 44 H 11.411846 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863925 6.895700 6.655774 46 H 4.585742 5.542421 4.546524 5.975105 3.686226 47 H 2.666960 8.938338 7.671302 8.973345 8.122376 48 H 2.667270 8.012595 6.738438 8.308616 5.950980 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052691 4.603199 2.386699 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989260 4.556678 5.338014 4.228539 43 H 6.830616 5.666814 6.563639 8.233908 9.337645 44 H 7.101280 8.264533 3.740177 4.576365 6.584159 45 H 7.984620 6.762893 7.384466 9.194491 11.159274 46 H 5.409880 4.812746 4.422577 5.913478 9.450826 47 H 9.684520 8.516952 8.763523 10.624098 13.250555 48 H 7.715668 7.083152 6.482993 7.969883 11.868073 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392201 7.464408 0.000000 44 H 5.476638 4.155445 9.289773 0.000000 45 H 11.552510 9.163647 2.249082 10.215540 0.000000 46 H 8.370979 8.092541 4.774354 7.764063 4.281443 47 H 13.082157 11.136265 4.693235 11.498778 2.449257 48 H 10.394274 10.294832 6.323544 9.404097 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251761845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853552862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1343 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3323 2921. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000608 -0.000003280 -0.000002151 2 9 0.000000418 -0.000003543 -0.000000920 3 9 0.000000101 -0.000000206 -0.000000706 4 8 -0.000000117 0.000001361 0.000000633 5 7 -0.000000536 -0.000001768 0.000003010 6 7 0.000000389 0.000000199 -0.000001342 7 7 -0.000001159 -0.000000259 0.000003987 8 7 -0.000001050 -0.000002268 0.000004912 9 7 -0.000000404 0.000005237 0.000000599 10 6 -0.000000022 -0.000000397 -0.000000057 11 6 0.000000513 -0.000000620 -0.000001957 12 6 -0.000000185 -0.000001887 0.000001367 13 6 0.000000031 -0.000000317 -0.000000271 14 6 0.000000693 0.000001001 -0.000003162 15 6 0.000000412 -0.000001120 -0.000001720 16 6 0.000000367 -0.000001899 -0.000000602 17 6 -0.000000082 0.000001336 0.000000100 18 6 0.000000434 -0.000000528 -0.000001327 19 6 0.000000190 -0.000001918 -0.000000831 20 6 -0.000000033 0.000001405 -0.000000081 21 6 -0.000000662 -0.000003075 0.000003708 22 6 0.000000572 -0.000002528 -0.000001752 23 6 0.000000213 -0.000000197 -0.000000545 24 6 0.000000136 0.000000620 -0.000000930 25 6 -0.000001189 -0.000000535 0.000005397 26 6 0.000000179 -0.000000072 -0.000001029 27 6 -0.000000038 0.000002493 -0.000000358 28 6 0.000000054 0.000001099 -0.000000547 29 6 -0.000000227 0.000003701 -0.000000124 30 6 -0.000000133 0.000002994 -0.000000053 31 6 -0.000000183 0.000004207 0.000000191 32 1 0.000000652 -0.000001872 -0.000002466 33 1 -0.000000302 -0.000001676 0.000001681 34 1 -0.000000036 -0.000003301 0.000000831 35 1 0.000000525 0.000002277 -0.000002679 36 1 0.000000713 0.000001324 -0.000003323 37 1 0.000001052 0.000000726 -0.000004568 38 1 -0.000000552 0.000001452 0.000001935 39 1 -0.000000261 0.000002584 0.000000433 40 1 0.000000428 -0.000003180 -0.000001132 41 1 -0.000000168 0.000002690 0.000000145 42 1 -0.000000553 -0.000004445 0.000003179 43 1 0.000000585 -0.000003422 -0.000001672 44 1 -0.000001521 0.000000337 0.000006360 45 1 0.000000388 -0.000001519 -0.000001304 46 1 -0.000000047 0.000003034 -0.000000471 47 1 0.000000122 0.000000584 -0.000000618 48 1 -0.000000316 0.000005167 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001891 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 0.000000040 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 3.41D-11 DEPred=-1.59D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.56651813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.328680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570526 2.601825 2 9 0 -3.556452 -0.945738 1.733665 3 9 0 -6.924680 -0.955651 -1.506372 4 8 0 -0.782365 0.315526 -1.214394 5 7 0 -2.183173 1.986171 0.810079 6 7 0 1.563172 -1.044161 0.236819 7 7 0 -1.974607 2.727561 -0.298811 8 7 0 -3.796948 3.457350 0.804320 9 7 0 8.658686 0.774918 -1.744821 10 6 0 -1.502783 -0.184671 -0.115634 11 6 0 -0.864160 -1.546710 0.272605 12 6 0 -1.375807 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773679 -2.474266 -0.935785 15 6 0 0.491470 -1.365354 0.888595 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407586 -0.220053 -1.795906 18 6 0 2.655852 -0.935381 1.065370 19 6 0 -5.260858 -0.963142 0.138704 20 6 0 -4.734915 -0.405272 -2.157407 21 6 0 -3.278541 2.424609 1.443614 22 6 0 2.396175 -1.184079 2.385803 23 6 0 -5.638406 -0.773933 -1.178595 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967388 3.596912 -0.254059 26 6 0 5.120588 -0.540805 1.252536 27 6 0 4.028770 -0.250226 -0.875018 28 6 0 6.331269 -0.193804 0.685544 29 6 0 5.234891 0.097452 -1.453341 30 6 0 6.394907 0.127986 -0.674322 31 6 0 7.643794 0.485078 -1.264959 32 1 0 -1.519391 -1.987158 1.024918 33 1 0 -0.332458 1.112521 1.137364 34 1 0 -1.699278 0.378658 1.995711 35 1 0 -0.097714 -2.051153 -1.674375 36 1 0 -1.754217 -2.608793 -1.389364 37 1 0 -0.395101 -3.448636 -0.632382 38 1 0 -1.020615 1.253141 -1.304488 39 1 0 -2.679146 0.062795 -2.540890 40 1 0 -5.972220 -1.247800 0.898242 41 1 0 -5.068750 -0.268262 -3.174899 42 1 0 -3.646952 1.972268 2.349080 43 1 0 3.070681 -1.162189 3.224200 44 1 0 -3.088488 4.355629 -1.008811 45 1 0 5.089029 -0.794172 2.302660 46 1 0 3.126085 -0.275587 -1.466779 47 1 0 7.228950 -0.172723 1.286095 48 1 0 5.285584 0.346204 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942351 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852488 7 N 5.854592 4.486237 6.287088 2.842120 1.350110 8 N 7.009118 4.506517 5.881886 4.799372 2.183729 9 N 9.329629 12.816791 15.680977 9.467093 11.204488 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288660 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310850 5.658339 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786252 3.394201 5.781254 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621286 11.064231 5.107898 6.655867 25 C 6.973551 4.993367 6.160705 4.057594 2.083716 26 C 4.694502 8.699798 12.364148 6.454758 7.741208 27 C 4.962211 8.051370 10.994285 4.856158 6.813902 28 C 6.065377 9.971509 13.457529 7.380581 8.789967 29 C 6.276753 9.409196 12.205204 6.025946 7.982356 30 C 6.749415 10.294700 13.389473 7.200006 8.901672 31 C 8.172471 11.682658 14.641530 8.428016 10.155213 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240591 3.871195 7.397572 2.523566 2.072566 34 H 3.183499 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979915 6.916345 2.506292 5.178961 36 H 4.821515 3.970782 5.429572 3.086543 5.112264 37 H 3.909499 4.675128 7.043737 3.828528 5.900426 38 H 5.132745 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647370 2.983569 5.846428 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060587 6.583550 44 H 7.927257 5.987040 6.570664 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933568 7.927360 46 H 4.889409 7.439640 10.073824 3.960946 6.203858 47 H 6.763424 10.822327 14.447702 8.406664 9.668271 48 H 7.096960 9.889589 12.319885 6.203438 8.333750 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022574 2.251759 0.000000 9 N 7.588298 10.907368 12.993706 0.000000 10 C 3.203596 2.955887 4.401571 10.335885 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571668 2.419928 3.593915 10.417841 1.543447 13 C 4.634497 3.282763 4.147013 11.753339 1.526402 14 C 2.980113 5.376521 6.881293 10.009058 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243044 12.870077 2.558148 17 C 5.433190 3.603214 4.520627 12.107333 2.540244 18 C 1.375602 6.059644 7.810433 6.845167 4.387777 19 C 6.825216 4.961065 4.703916 14.153524 3.846275 20 C 6.768042 4.570375 4.956961 13.451826 3.829383 21 C 6.077081 2.197288 1.320604 12.465352 3.520357 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344328 5.143725 5.022616 14.391887 4.310510 24 C 2.447714 6.828963 8.740600 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056186 4.057660 26 C 3.733666 7.964338 9.783077 4.820106 6.772575 27 C 2.818810 6.726051 8.820893 4.821162 5.583820 28 C 4.864074 8.859509 10.766885 3.501709 7.874919 29 C 4.200172 7.760623 9.897478 3.502327 6.874977 30 C 5.054678 8.771976 10.823353 2.586346 7.923598 31 C 6.447315 9.923498 12.000287 1.159432 9.242802 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009264 2.714334 4.196646 9.447837 2.149971 34 H 3.970100 3.295146 3.911262 11.019801 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451105 6.766320 10.954652 2.749904 37 H 3.220535 6.383692 7.831304 10.052213 3.485320 38 H 3.785391 2.023709 4.124758 9.701107 1.926957 39 H 5.190210 3.553066 4.895194 11.388033 2.706831 40 H 7.567105 5.763449 5.184502 15.004685 4.704684 41 H 7.498281 5.178857 5.597485 13.841093 4.699171 42 H 6.380116 3.221573 2.148081 13.023916 3.914672 43 H 3.348277 7.279883 8.623241 7.724594 5.746878 44 H 7.235141 2.096529 2.143890 12.302817 4.891477 45 H 4.094126 8.310548 9.963988 5.620195 7.047810 46 H 2.436318 6.033250 8.186641 5.638311 4.822891 47 H 5.827643 9.779009 11.618087 3.482617 8.843537 48 H 4.826864 7.952466 10.154460 3.483842 7.215642 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535102 6.990649 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638941 8.275039 6.577948 4.716044 27 C 5.190248 5.836544 7.009392 5.292784 4.106864 28 C 7.333149 7.781362 9.375352 7.636066 5.959615 29 C 6.548327 7.106710 8.274705 6.556258 5.488580 30 C 7.509682 7.990246 9.379752 7.630773 6.286759 31 C 8.881303 9.318959 10.677022 8.928601 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859406 3.756040 6.230386 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334658 6.777499 8.535795 6.905186 4.843901 46 H 4.534673 5.273688 6.173917 4.508248 3.698185 47 H 8.271241 8.664140 10.352615 8.618348 6.853759 48 H 7.007783 7.566687 8.529091 6.864935 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742691 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408046 4.183943 6.830053 4.136331 4.805893 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712985 1.466531 9.227948 9.081439 25 C 4.524543 4.140084 7.341893 5.119411 4.771202 26 C 9.088655 9.062320 2.503127 10.449566 10.429622 27 C 8.083590 7.493220 2.473752 9.371930 8.858371 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398905 8.655090 3.749946 10.668656 10.007271 30 C 10.423440 9.872586 4.258851 11.734924 11.240856 31 C 11.765847 11.086574 5.685746 13.061304 12.442733 32 H 2.761963 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643209 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389068 2.933425 5.317399 4.164095 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891040 4.997437 4.156179 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695154 7.058871 4.013364 5.210066 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653838 8.080498 5.858780 5.166834 45 H 9.207573 9.450943 2.733345 10.575038 10.795986 46 H 7.326643 6.542191 2.658613 8.566862 7.892344 47 H 11.205720 11.074153 4.641507 12.567282 12.451740 48 H 9.739362 8.740280 4.614599 10.950931 10.054594 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886252 2.532456 9.735848 0.000000 25 C 2.086434 7.654708 5.205132 8.112649 0.000000 26 C 8.909296 3.020020 11.032711 1.398886 9.209011 27 C 8.119581 3.764359 9.686110 1.398585 8.008263 28 C 9.988955 4.399601 12.127848 2.417355 10.085505 29 C 9.289055 4.943648 10.911618 2.417915 8.997882 30 C 10.165419 5.203435 12.077599 2.792526 9.993129 31 C 11.419087 6.606939 13.342017 4.219440 11.104171 32 H 4.767977 4.222393 4.826352 5.677431 5.908834 33 H 3.239564 3.778678 6.088963 4.650580 3.879577 34 H 2.642877 4.400802 5.188586 5.927309 4.126346 35 H 6.314425 4.843175 5.707571 4.821367 6.492532 36 H 5.973647 5.788562 4.300937 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330650 7.509963 38 H 3.744681 5.588627 5.044688 5.591313 3.222823 39 H 4.670516 7.182332 3.363508 7.316373 4.219321 40 H 4.586930 8.499820 2.156208 9.956152 5.816189 41 H 5.638002 9.353354 2.136689 9.739549 5.280777 42 H 1.077129 6.817863 4.894078 8.228463 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730909 8.723078 1.077017 45 H 9.006373 2.722205 11.278183 2.156294 9.524930 46 H 7.535296 4.024986 8.783377 2.139035 7.321021 47 H 10.824893 5.058449 13.115068 3.397051 10.979413 48 H 9.656264 5.881783 11.060902 3.397835 9.150872 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699338 4.992701 6.805577 6.223945 7.036260 34 H 6.921581 6.437943 8.156833 7.749693 8.526883 35 H 6.170789 4.572765 7.095828 5.753437 6.921190 36 H 7.649782 6.266604 8.689793 7.495031 8.626092 37 H 6.513926 5.464370 7.587814 6.704143 7.674516 38 H 6.889920 5.285910 7.752682 6.363108 7.526823 39 H 8.694266 6.918761 9.574095 7.988489 9.264274 40 H 11.120960 10.205851 12.350384 11.529917 12.542391 41 H 11.113014 9.383744 12.036154 10.452872 11.739904 42 H 9.186277 8.616901 10.345246 9.841772 10.648064 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822305 8.478629 10.597170 9.359932 10.388438 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353767 3.321064 0.000000 34 H 9.896276 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972073 2.479232 4.892860 4.822441 1.768374 38 H 8.698475 4.021747 2.540862 3.480894 3.450641 39 H 10.410063 4.273445 4.487586 4.651953 3.447233 40 H 13.895256 4.515571 6.118432 4.701898 6.463247 41 H 12.877273 5.761165 6.552453 6.205406 5.490125 42 H 11.947968 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901273 44 H 11.411777 6.843176 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863950 6.895713 6.655758 46 H 4.585743 5.542425 4.546418 5.975031 3.686273 47 H 2.666960 8.938336 7.671300 8.973339 8.122369 48 H 2.667270 8.012598 6.738342 8.308545 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987684 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338029 4.228551 43 H 6.830613 5.666808 6.563653 8.233915 9.337637 44 H 7.101286 8.264537 3.740180 4.576380 6.584161 45 H 7.984605 6.762865 7.384495 9.194505 11.159274 46 H 5.409916 4.812817 4.422496 5.913453 9.450802 47 H 9.684514 8.516943 8.763534 10.624107 13.250551 48 H 7.715700 7.083215 6.482918 7.969859 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128281 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476654 4.155445 9.289782 0.000000 45 H 11.552520 9.163662 2.249090 10.215580 0.000000 46 H 8.370965 8.092444 4.774349 7.763943 4.281442 47 H 13.082164 11.136254 4.693239 11.498786 2.449258 48 H 10.394260 10.294729 6.323541 9.403965 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258542816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860333924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 484 431. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000718 -0.000003372 -0.000001991 2 9 0.000000382 -0.000003530 -0.000000909 3 9 0.000000231 -0.000000186 -0.000000669 4 8 -0.000000316 0.000001441 0.000000611 5 7 -0.000000762 -0.000001867 0.000003060 6 7 0.000000259 0.000000160 -0.000001473 7 7 -0.000000696 -0.000000212 0.000004029 8 7 -0.000001136 -0.000002439 0.000005400 9 7 -0.000000418 0.000005173 0.000000585 10 6 0.000000048 -0.000000282 0.000000043 11 6 0.000000468 -0.000000707 -0.000001902 12 6 -0.000000253 -0.000001912 0.000001330 13 6 0.000000088 -0.000000296 -0.000000119 14 6 0.000000720 0.000001056 -0.000003228 15 6 0.000000539 -0.000000996 -0.000001803 16 6 0.000000146 -0.000001887 -0.000000685 17 6 -0.000000078 0.000001358 0.000000067 18 6 0.000000254 -0.000000669 -0.000001347 19 6 0.000000392 -0.000001897 -0.000000795 20 6 -0.000000072 0.000001416 -0.000000096 21 6 -0.000000772 -0.000003025 0.000003653 22 6 0.000000464 -0.000002458 -0.000001539 23 6 0.000000068 -0.000000255 -0.000000491 24 6 0.000000246 0.000000625 -0.000000931 25 6 -0.000001273 -0.000000709 0.000005145 26 6 0.000000282 -0.000000032 -0.000000899 27 6 0.000000012 0.000002516 -0.000000608 28 6 0.000000100 0.000001139 -0.000000598 29 6 -0.000000108 0.000003683 -0.000000076 30 6 -0.000000116 0.000003010 -0.000000218 31 6 -0.000000360 0.000004234 0.000000325 32 1 0.000000720 -0.000001932 -0.000002489 33 1 -0.000000326 -0.000001667 0.000001687 34 1 0.000000003 -0.000003274 0.000000720 35 1 0.000000508 0.000002240 -0.000002653 36 1 0.000000727 0.000001332 -0.000003305 37 1 0.000001041 0.000000741 -0.000004554 38 1 -0.000000515 0.000001455 0.000001912 39 1 -0.000000201 0.000002627 0.000000390 40 1 0.000000448 -0.000003179 -0.000001173 41 1 -0.000000170 0.000002701 0.000000105 42 1 -0.000000459 -0.000004368 0.000002997 43 1 0.000000562 -0.000003422 -0.000001671 44 1 -0.000001522 0.000000416 0.000006276 45 1 0.000000389 -0.000001483 -0.000001315 46 1 -0.000000045 0.000003011 -0.000000452 47 1 0.000000109 0.000000595 -0.000000598 48 1 -0.000000325 0.000005125 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001891 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 0.000000042 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= -1.86D-11 DEPred=-1.33D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.97531452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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-0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.652332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570493 2.601824 2 9 0 -3.556459 -0.945765 1.733655 3 9 0 -6.924671 -0.955660 -1.506397 4 8 0 -0.782367 0.315557 -1.214376 5 7 0 -2.183199 1.986168 0.810107 6 7 0 1.563179 -1.044154 0.236813 7 7 0 -1.974630 2.727574 -0.298772 8 7 0 -3.796993 3.457327 0.804347 9 7 0 8.658712 0.774848 -1.744838 10 6 0 -1.502786 -0.184657 -0.115625 11 6 0 -0.864154 -1.546696 0.272601 12 6 0 -1.375825 0.813213 1.055000 13 6 0 -2.968340 -0.395536 -0.486548 14 6 0 -0.773668 -2.474240 -0.935798 15 6 0 0.491476 -1.365337 0.888591 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407582 -0.220030 -1.795905 18 6 0 2.655858 -0.935367 1.065365 19 6 0 -5.260857 -0.963161 0.138686 20 6 0 -4.734907 -0.405255 -2.157415 21 6 0 -3.278580 2.424586 1.443635 22 6 0 2.396179 -1.184050 2.385800 23 6 0 -5.638400 -0.773937 -1.178612 24 6 0 3.952389 -0.572936 0.483674 25 6 0 -2.967423 3.596912 -0.254022 26 6 0 5.120587 -0.540746 1.252544 27 6 0 4.028795 -0.250300 -0.875042 28 6 0 6.331272 -0.193764 0.685549 29 6 0 5.234920 0.097360 -1.453368 30 6 0 6.394925 0.127950 -0.674334 31 6 0 7.643816 0.485024 -1.264973 32 1 0 -1.519381 -1.987155 1.024911 33 1 0 -0.332478 1.112532 1.137394 34 1 0 -1.699296 0.378648 1.995725 35 1 0 -0.097707 -2.051115 -1.674385 36 1 0 -1.754207 -2.608768 -1.389377 37 1 0 -0.395084 -3.448610 -0.632405 38 1 0 -1.020622 1.253173 -1.304460 39 1 0 -2.679140 0.062834 -2.540883 40 1 0 -5.972219 -1.247836 0.898216 41 1 0 -5.068739 -0.268232 -3.174906 42 1 0 -3.646994 1.972230 2.349092 43 1 0 3.070683 -1.162157 3.224198 44 1 0 -3.088525 4.355635 -1.008766 45 1 0 5.089016 -0.794052 2.302682 46 1 0 3.126119 -0.275704 -1.466814 47 1 0 7.228943 -0.172636 1.286112 48 1 0 5.285625 0.346053 -2.503503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942332 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075118 4.852512 7 N 5.854570 4.486242 6.287089 2.842120 1.350110 8 N 7.009102 4.506516 5.881868 4.799367 2.183729 9 N 9.329630 12.816817 15.680986 9.467117 11.204556 10 C 3.788355 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544992 2.882662 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248168 9.919723 4.310850 5.658357 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786237 3.394199 5.781240 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031227 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107907 6.655901 25 C 6.973530 4.993369 6.160695 4.057590 2.083716 26 C 4.694501 8.699806 12.364147 6.454752 7.741210 27 C 4.962213 8.051400 10.994297 4.856195 6.813985 28 C 6.065377 9.971522 13.457530 7.380581 8.789985 29 C 6.276755 9.409228 12.205217 6.025984 7.982444 30 C 6.749416 10.294723 13.389480 7.200026 8.901728 31 C 8.172472 11.682683 14.641539 8.428039 10.155276 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916334 2.506294 5.178961 36 H 4.821523 3.970771 5.429564 3.086548 5.112260 37 H 3.909516 4.675122 7.043732 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647360 2.983563 5.846410 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060576 6.583545 44 H 7.927235 5.987042 6.570655 4.656486 3.121263 45 H 4.424295 8.665509 12.604122 6.933547 7.927328 46 H 4.889413 7.439679 10.073842 3.961008 6.203975 47 H 6.763422 10.822334 14.447700 8.406656 9.668270 48 H 7.096962 9.889628 12.319903 6.203492 8.333866 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588300 10.907438 12.993792 0.000000 10 C 3.203606 2.955887 4.401566 10.335910 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571692 2.419927 3.593915 10.417893 1.543447 13 C 4.634503 3.282764 4.147002 11.753358 1.526402 14 C 2.980104 5.376521 6.881285 10.009041 2.538993 15 C 1.294806 4.923762 6.454158 8.844156 2.525775 16 C 5.503393 4.074000 4.243036 12.870098 2.558148 17 C 5.433193 3.603211 4.520609 12.107346 2.540244 18 C 1.375602 6.059656 7.810454 6.845168 4.387782 19 C 6.825222 4.961067 4.703905 14.153541 3.846275 20 C 6.768043 4.570372 4.956940 13.451836 3.829383 21 C 6.077105 2.197288 1.320604 12.465430 3.520353 22 C 2.309027 6.450713 7.899288 7.753630 4.738971 23 C 7.344330 5.143726 5.022599 14.391899 4.310510 24 C 2.447715 6.828993 8.740639 5.378872 5.501714 25 C 6.504365 1.320374 1.351967 12.056267 4.057656 26 C 3.733668 7.964333 9.783082 4.820105 6.772574 27 C 2.818810 6.726138 8.820987 4.821162 5.583853 28 C 4.864076 8.859520 10.766909 3.501709 7.874924 29 C 4.200173 7.760717 9.897581 3.502326 6.875011 30 C 5.054680 8.772032 10.823421 2.586346 7.923618 31 C 6.447316 9.923562 12.000366 1.159432 9.242824 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009295 2.714332 4.196647 9.447898 2.149972 34 H 3.970123 3.295145 3.911263 11.019851 2.194021 35 H 2.724920 5.315169 7.083203 9.201407 2.808496 36 H 4.012176 5.451106 6.766307 10.954637 2.749904 37 H 3.220519 6.383692 7.831297 10.052180 3.485320 38 H 3.785401 2.023709 4.124755 9.701146 1.926958 39 H 5.190211 3.553059 4.895175 11.388044 2.706831 40 H 7.567111 5.763453 5.184494 15.004703 4.704684 41 H 7.498281 5.178853 5.597462 13.841099 4.699171 42 H 6.380141 3.221573 2.148080 13.023992 3.914667 43 H 3.348277 7.279871 8.623241 7.724595 5.746873 44 H 7.235160 2.096529 2.143890 12.302902 4.891474 45 H 4.094129 8.310506 9.963955 5.620195 7.047797 46 H 2.436317 6.033377 8.186768 5.638310 4.822942 47 H 5.827646 9.779000 11.618089 3.482617 8.843535 48 H 4.826863 7.952596 10.154597 3.483841 7.215687 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394554 5.859305 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431464 5.994562 5.374468 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535132 6.990657 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638945 8.275039 6.577954 4.716045 27 C 5.190248 5.836612 7.009417 5.292755 4.106865 28 C 7.333151 7.781377 9.375356 7.636066 5.959616 29 C 6.548328 7.106779 8.274731 6.556229 5.488581 30 C 7.509684 7.990290 9.379767 7.630759 6.286761 31 C 8.881304 9.319007 10.677040 8.928585 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647354 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010413 45 H 6.334662 6.777476 8.535784 6.905205 4.843904 46 H 4.534673 5.273783 6.173954 4.508201 3.698186 47 H 8.271243 8.664141 10.352613 8.618355 6.853760 48 H 7.007784 7.566776 8.529126 6.864895 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183928 6.830076 4.136320 4.805876 22 C 6.629362 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140071 7.341909 5.119407 4.771189 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083615 7.493238 2.473752 9.371950 8.858384 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398931 8.655109 3.749947 10.668677 10.007286 30 C 10.423457 9.872596 4.258852 11.734938 11.240863 31 C 11.765866 11.086586 5.685746 13.061319 12.442742 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623429 5.440114 5.704456 34 H 2.948088 4.201561 4.643229 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579336 4.944270 36 H 3.389058 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348683 4.695138 7.058897 4.013349 5.210047 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392497 4.653826 8.080511 5.858777 5.166821 45 H 9.207567 9.450931 2.733346 10.575034 10.795976 46 H 7.326677 6.542221 2.658615 8.566889 7.892366 47 H 11.205722 11.074147 4.641508 12.567283 12.451735 48 H 9.739396 8.740308 4.614600 10.950958 10.054616 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761878 8.799300 0.000000 24 C 7.886291 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205123 8.112683 0.000000 26 C 8.909305 3.020018 11.032710 1.398887 9.209009 27 C 8.119668 3.764361 9.686125 1.398585 8.008356 28 C 9.988979 4.399600 12.127850 2.417356 10.085521 29 C 9.289150 4.943650 10.911634 2.417915 8.997985 30 C 10.165482 5.203435 12.077608 2.792527 9.993193 31 C 11.419159 6.606940 13.342028 4.219441 11.104245 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650617 3.879576 34 H 2.642878 4.400806 5.188584 5.927339 4.126346 35 H 6.314421 4.843178 5.707562 4.821359 6.492527 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693500 5.911394 5.330633 7.509958 38 H 3.744678 5.588614 5.044689 5.591327 3.222820 39 H 4.670501 7.182325 3.363508 7.316374 4.219306 40 H 4.586922 8.499827 2.156208 9.956163 5.816187 41 H 5.637984 9.353351 2.136689 9.739548 5.280760 42 H 1.077129 6.817872 4.894060 8.228504 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438334 44 H 3.127194 8.502539 5.730900 8.723111 1.077017 45 H 9.006346 2.722202 11.278177 2.156295 9.524889 46 H 7.535413 4.024990 8.783399 2.139035 7.321152 47 H 10.824898 5.058447 13.115066 3.397051 10.979407 48 H 9.656387 5.881785 11.060924 3.397835 9.151013 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699342 4.992786 6.805596 6.224030 7.036314 34 H 6.921590 6.438005 8.156852 7.749756 8.526927 35 H 6.170795 4.572735 7.095830 5.753408 6.921177 36 H 7.649787 6.266580 8.689794 7.495006 8.626080 37 H 6.513933 5.464318 7.587812 6.704091 7.674488 38 H 6.889910 5.285967 7.752684 6.363167 7.526854 39 H 8.694259 6.918777 9.574091 7.988507 9.264281 40 H 11.120965 10.205871 12.350392 11.529938 12.542406 41 H 11.113008 9.383754 12.036150 10.452883 11.739907 42 H 9.186291 8.616984 10.345274 9.841862 10.648127 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822300 8.478724 10.597183 9.360038 10.388502 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353825 3.321062 0.000000 34 H 9.896323 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972041 2.479231 4.892865 4.822441 1.768374 38 H 8.698511 4.021748 2.540861 3.480893 3.450643 39 H 10.410073 4.273451 4.487583 4.651950 3.447231 40 H 13.895272 4.515574 6.118433 4.701898 6.463237 41 H 12.877278 5.761172 6.552451 6.205403 5.490119 42 H 11.948039 4.685822 3.632260 2.541240 6.706200 43 H 6.616601 5.156179 4.594613 5.161001 5.901276 44 H 11.411854 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863920 6.895697 6.655777 46 H 4.585742 5.542421 4.546536 5.975114 3.686221 47 H 2.666960 8.938338 7.671301 8.973345 8.122378 48 H 2.667270 8.012595 6.738449 8.308624 5.950976 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987670 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989259 4.556678 5.338013 4.228538 43 H 6.830616 5.666815 6.563638 8.233907 9.337645 44 H 7.101280 8.264533 3.740177 4.576365 6.584160 45 H 7.984622 6.762897 7.384463 9.194489 11.159273 46 H 5.409876 4.812737 4.422588 5.913482 9.450829 47 H 9.684521 8.516954 8.763522 10.624098 13.250555 48 H 7.715664 7.083144 6.483002 7.969887 11.868076 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392200 7.464407 0.000000 44 H 5.476637 4.155445 9.289772 0.000000 45 H 11.552509 9.163642 2.249080 10.215534 0.000000 46 H 8.370982 8.092553 4.774355 7.764078 4.281443 47 H 13.082156 11.136264 4.693235 11.498776 2.449256 48 H 10.394277 10.294844 6.323545 9.404114 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250806529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852597548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1445 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000601 -0.000003274 -0.000002155 2 9 0.000000417 -0.000003547 -0.000000904 3 9 0.000000110 -0.000000205 -0.000000703 4 8 -0.000000109 0.000001370 0.000000634 5 7 -0.000000484 -0.000001782 0.000002974 6 7 0.000000392 0.000000200 -0.000001328 7 7 -0.000001203 -0.000000267 0.000003992 8 7 -0.000001073 -0.000002242 0.000004866 9 7 -0.000000409 0.000005237 0.000000600 10 6 -0.000000020 -0.000000396 -0.000000053 11 6 0.000000514 -0.000000611 -0.000001952 12 6 -0.000000186 -0.000001886 0.000001371 13 6 0.000000038 -0.000000314 -0.000000278 14 6 0.000000694 0.000001000 -0.000003163 15 6 0.000000411 -0.000001130 -0.000001728 16 6 0.000000355 -0.000001900 -0.000000600 17 6 -0.000000094 0.000001336 0.000000086 18 6 0.000000438 -0.000000521 -0.000001322 19 6 0.000000179 -0.000001919 -0.000000836 20 6 -0.000000036 0.000001403 -0.000000075 21 6 -0.000000652 -0.000003080 0.000003723 22 6 0.000000583 -0.000002533 -0.000001763 23 6 0.000000216 -0.000000194 -0.000000555 24 6 0.000000129 0.000000617 -0.000000925 25 6 -0.000001162 -0.000000520 0.000005410 26 6 0.000000180 -0.000000073 -0.000001030 27 6 -0.000000043 0.000002494 -0.000000359 28 6 0.000000055 0.000001098 -0.000000548 29 6 -0.000000226 0.000003700 -0.000000121 30 6 -0.000000138 0.000002991 -0.000000048 31 6 -0.000000166 0.000004212 0.000000186 32 1 0.000000649 -0.000001873 -0.000002465 33 1 -0.000000305 -0.000001677 0.000001679 34 1 -0.000000033 -0.000003306 0.000000834 35 1 0.000000526 0.000002278 -0.000002679 36 1 0.000000711 0.000001323 -0.000003324 37 1 0.000001052 0.000000727 -0.000004567 38 1 -0.000000550 0.000001449 0.000001938 39 1 -0.000000264 0.000002581 0.000000433 40 1 0.000000428 -0.000003180 -0.000001132 41 1 -0.000000167 0.000002689 0.000000149 42 1 -0.000000565 -0.000004453 0.000003202 43 1 0.000000585 -0.000003420 -0.000001673 44 1 -0.000001523 0.000000327 0.000006370 45 1 0.000000387 -0.000001520 -0.000001302 46 1 -0.000000047 0.000003036 -0.000000470 47 1 0.000000123 0.000000583 -0.000000618 48 1 -0.000000315 0.000005170 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006370 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000044 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 3.23D-11 DEPred=-1.65D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.11330032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 -0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 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0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.605348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570526 2.601824 2 9 0 -3.556452 -0.945738 1.733665 3 9 0 -6.924680 -0.955650 -1.506372 4 8 0 -0.782365 0.315526 -1.214394 5 7 0 -2.183173 1.986171 0.810079 6 7 0 1.563172 -1.044161 0.236818 7 7 0 -1.974607 2.727561 -0.298811 8 7 0 -3.796948 3.457350 0.804321 9 7 0 8.658686 0.774918 -1.744820 10 6 0 -1.502783 -0.184671 -0.115634 11 6 0 -0.864160 -1.546711 0.272604 12 6 0 -1.375807 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773679 -2.474266 -0.935786 15 6 0 0.491470 -1.365355 0.888595 16 6 0 -3.929329 -0.768447 0.445793 17 6 0 -3.407587 -0.220053 -1.795906 18 6 0 2.655852 -0.935381 1.065370 19 6 0 -5.260859 -0.963142 0.138704 20 6 0 -4.734915 -0.405272 -2.157407 21 6 0 -3.278541 2.424609 1.443615 22 6 0 2.396175 -1.184079 2.385803 23 6 0 -5.638407 -0.773933 -1.178595 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967387 3.596913 -0.254058 26 6 0 5.120587 -0.540803 1.252537 27 6 0 4.028770 -0.250228 -0.875018 28 6 0 6.331269 -0.193802 0.685545 29 6 0 5.234892 0.097450 -1.453342 30 6 0 6.394907 0.127986 -0.674322 31 6 0 7.643794 0.485078 -1.264959 32 1 0 -1.519391 -1.987159 1.024918 33 1 0 -0.332457 1.112521 1.137364 34 1 0 -1.699277 0.378658 1.995711 35 1 0 -0.097714 -2.051153 -1.674376 36 1 0 -1.754218 -2.608793 -1.389365 37 1 0 -0.395101 -3.448636 -0.632383 38 1 0 -1.020615 1.253141 -1.304488 39 1 0 -2.679146 0.062795 -2.540891 40 1 0 -5.972220 -1.247800 0.898242 41 1 0 -5.068751 -0.268262 -3.174898 42 1 0 -3.646951 1.972268 2.349081 43 1 0 3.070680 -1.162190 3.224200 44 1 0 -3.088488 4.355629 -1.008810 45 1 0 5.089028 -0.794169 2.302661 46 1 0 3.126086 -0.275590 -1.466780 47 1 0 7.228949 -0.172719 1.286096 48 1 0 5.285585 0.346200 -2.503464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942350 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852488 7 N 5.854592 4.486237 6.287088 2.842120 1.350110 8 N 7.009117 4.506518 5.881886 4.799373 2.183729 9 N 9.329629 12.816791 15.680977 9.467093 11.204488 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545009 2.882659 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310850 5.658339 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786251 3.394202 5.781255 4.212379 1.339189 22 C 1.710787 5.992985 10.103442 5.031237 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621285 11.064231 5.107898 6.655867 25 C 6.973550 4.993367 6.160705 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454758 7.741206 27 C 4.962211 8.051370 10.994285 4.856159 6.813903 28 C 6.065377 9.971509 13.457529 7.380580 8.789966 29 C 6.276753 9.409197 12.205205 6.025947 7.982357 30 C 6.749415 10.294700 13.389473 7.200006 8.901671 31 C 8.172471 11.682658 14.641531 8.428017 10.155212 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240590 3.871195 7.397572 2.523566 2.072566 34 H 3.183499 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970782 5.429572 3.086543 5.112264 37 H 3.909500 4.675128 7.043737 3.828528 5.900426 38 H 5.132745 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647370 2.983570 5.846429 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060587 6.583550 44 H 7.927257 5.987040 6.570665 4.656490 3.121264 45 H 4.424297 8.665510 12.604126 6.933567 7.927357 46 H 4.889409 7.439641 10.073825 3.960947 6.203860 47 H 6.763424 10.822327 14.447701 8.406663 9.668269 48 H 7.096960 9.889590 12.319886 6.203439 8.333751 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022574 2.251759 0.000000 9 N 7.588298 10.907368 12.993705 0.000000 10 C 3.203596 2.955887 4.401571 10.335885 0.000000 11 C 2.479067 4.452977 5.824482 10.007226 1.553615 12 C 3.571668 2.419928 3.593915 10.417841 1.543447 13 C 4.634497 3.282763 4.147014 11.753339 1.526402 14 C 2.980113 5.376521 6.881293 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844155 2.525774 16 C 5.503385 4.073997 4.243045 12.870077 2.558148 17 C 5.433191 3.603214 4.520627 12.107333 2.540244 18 C 1.375602 6.059644 7.810432 6.845168 4.387776 19 C 6.825216 4.961065 4.703917 14.153524 3.846275 20 C 6.768042 4.570375 4.956961 13.451827 3.829383 21 C 6.077080 2.197288 1.320604 12.465352 3.520358 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344328 5.143725 5.022617 14.391887 4.310510 24 C 2.447714 6.828963 8.740600 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056185 4.057660 26 C 3.733666 7.964337 9.783075 4.820106 6.772574 27 C 2.818810 6.726052 8.820894 4.821162 5.583820 28 C 4.864074 8.859508 10.766884 3.501709 7.874918 29 C 4.200172 7.760624 9.897479 3.502327 6.874978 30 C 5.054678 8.771976 10.823352 2.586346 7.923598 31 C 6.447315 9.923497 12.000287 1.159432 9.242802 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009264 2.714334 4.196646 9.447837 2.149971 34 H 3.970100 3.295146 3.911263 11.019801 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451105 6.766320 10.954653 2.749904 37 H 3.220535 6.383692 7.831304 10.052214 3.485320 38 H 3.785391 2.023709 4.124759 9.701107 1.926957 39 H 5.190210 3.553066 4.895194 11.388033 2.706832 40 H 7.567105 5.763449 5.184503 15.004685 4.704684 41 H 7.498282 5.178857 5.597486 13.841094 4.699171 42 H 6.380116 3.221573 2.148081 13.023916 3.914673 43 H 3.348277 7.279882 8.623240 7.724595 5.746878 44 H 7.235140 2.096529 2.143890 12.302817 4.891477 45 H 4.094126 8.310546 9.963985 5.620195 7.047810 46 H 2.436318 6.033252 8.186643 5.638311 4.822892 47 H 5.827643 9.779007 11.618085 3.482617 8.843536 48 H 4.826864 7.952468 10.154461 3.483842 7.215643 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535102 6.990649 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638940 8.275039 6.577949 4.716044 27 C 5.190248 5.836545 7.009392 5.292784 4.106864 28 C 7.333149 7.781361 9.375352 7.636066 5.959615 29 C 6.548327 7.106710 8.274705 6.556257 5.488580 30 C 7.509683 7.990245 9.379752 7.630774 6.286760 31 C 8.881303 9.318959 10.677022 8.928601 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859406 3.756040 6.230386 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334659 6.777497 8.535794 6.905187 4.843901 46 H 4.534673 5.273689 6.173918 4.508247 3.698185 47 H 8.271241 8.664138 10.352614 8.618348 6.853759 48 H 7.007783 7.566688 8.529092 6.864934 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742691 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408047 4.183944 6.830053 4.136331 4.805893 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712985 1.466531 9.227948 9.081439 25 C 4.524543 4.140084 7.341893 5.119412 4.771203 26 C 9.088654 9.062319 2.503127 10.449565 10.429622 27 C 8.083591 7.493220 2.473752 9.371931 8.858371 28 C 10.279473 10.050054 3.768673 11.630491 11.427489 29 C 9.398906 8.655090 3.749946 10.668657 10.007272 30 C 10.423440 9.872587 4.258851 11.734924 11.240856 31 C 11.765847 11.086574 5.685746 13.061304 12.442734 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117499 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389068 2.933425 5.317400 4.164095 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891040 4.997437 4.156179 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695155 7.058871 4.013365 5.210067 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653838 8.080498 5.858781 5.166834 45 H 9.207572 9.450943 2.733345 10.575038 10.795986 46 H 7.326644 6.542192 2.658613 8.566863 7.892345 47 H 11.205720 11.074153 4.641507 12.567281 12.451740 48 H 9.739363 8.740281 4.614599 10.950931 10.054595 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761893 8.799298 0.000000 24 C 7.886251 2.532456 9.735848 0.000000 25 C 2.086434 7.654708 5.205133 8.112648 0.000000 26 C 8.909295 3.020020 11.032711 1.398886 9.209009 27 C 8.119582 3.764359 9.686111 1.398585 8.008264 28 C 9.988953 4.399601 12.127848 2.417355 10.085503 29 C 9.289056 4.943648 10.911618 2.417915 8.997883 30 C 10.165418 5.203435 12.077599 2.792527 9.993129 31 C 11.419087 6.606939 13.342017 4.219440 11.104170 32 H 4.767978 4.222393 4.826352 5.677432 5.908834 33 H 3.239564 3.778678 6.088963 4.650579 3.879577 34 H 2.642877 4.400801 5.188586 5.927309 4.126346 35 H 6.314426 4.843176 5.707571 4.821367 6.492532 36 H 5.973648 5.788563 4.300937 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330650 7.509963 38 H 3.744681 5.588627 5.044688 5.591313 3.222823 39 H 4.670517 7.182332 3.363508 7.316373 4.219322 40 H 4.586930 8.499819 2.156208 9.956152 5.816189 41 H 5.638002 9.353354 2.136689 9.739549 5.280777 42 H 1.077129 6.817862 4.894079 8.228463 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730909 8.723078 1.077017 45 H 9.006370 2.722205 11.278183 2.156294 9.524927 46 H 7.535298 4.024986 8.783377 2.139035 7.321023 47 H 10.824891 5.058449 13.115067 3.397051 10.979411 48 H 9.656265 5.881783 11.060903 3.397835 9.150874 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992702 6.805576 6.223946 7.036259 34 H 6.921580 6.437943 8.156832 7.749693 8.526883 35 H 6.170789 4.572765 7.095829 5.753437 6.921191 36 H 7.649782 6.266604 8.689794 7.495031 8.626093 37 H 6.513927 5.464369 7.587814 6.704142 7.674516 38 H 6.889919 5.285911 7.752682 6.363108 7.526823 39 H 8.694266 6.918761 9.574095 7.988489 9.264274 40 H 11.120960 10.205852 12.350384 11.529917 12.542391 41 H 11.113014 9.383745 12.036154 10.452873 11.739904 42 H 9.186276 8.616902 10.345244 9.841772 10.648063 43 H 2.911305 4.307342 4.244288 5.305648 5.283323 44 H 9.822303 8.478631 10.597168 9.359933 10.388437 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353767 3.321064 0.000000 34 H 9.896276 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239082 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972073 2.479232 4.892860 4.822441 1.768374 38 H 8.698475 4.021747 2.540862 3.480894 3.450641 39 H 10.410063 4.273445 4.487586 4.651953 3.447233 40 H 13.895256 4.515571 6.118432 4.701898 6.463247 41 H 12.877274 5.761165 6.552453 6.205406 5.490125 42 H 11.947968 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594620 5.160997 5.901273 44 H 11.411777 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863948 6.895711 6.655759 46 H 4.585743 5.542425 4.546420 5.975032 3.686272 47 H 2.666960 8.938336 7.671299 8.973338 8.122370 48 H 2.667270 8.012598 6.738343 8.308546 5.951016 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338029 4.228552 43 H 6.830613 5.666808 6.563653 8.233915 9.337636 44 H 7.101286 8.264538 3.740181 4.576380 6.584161 45 H 7.984605 6.762866 7.384494 9.194504 11.159273 46 H 5.409915 4.812815 4.422498 5.913454 9.450803 47 H 9.684515 8.516944 8.763533 10.624107 13.250550 48 H 7.715699 7.083214 6.482920 7.969860 11.868050 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464397 0.000000 44 H 5.476655 4.155445 9.289782 0.000000 45 H 11.552519 9.163660 2.249089 10.215577 0.000000 46 H 8.370966 8.092446 4.774350 7.763946 4.281442 47 H 13.082164 11.136251 4.693239 11.498783 2.449258 48 H 10.394261 10.294731 6.323541 9.403967 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258447776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860238890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2313 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000724 -0.000003381 -0.000001982 2 9 0.000000381 -0.000003526 -0.000000916 3 9 0.000000233 -0.000000186 -0.000000668 4 8 -0.000000329 0.000001439 0.000000609 5 7 -0.000000788 -0.000001860 0.000003067 6 7 0.000000262 0.000000160 -0.000001482 7 7 -0.000000660 -0.000000200 0.000004029 8 7 -0.000001122 -0.000002451 0.000005438 9 7 -0.000000408 0.000005174 0.000000580 10 6 0.000000055 -0.000000277 0.000000036 11 6 0.000000468 -0.000000713 -0.000001898 12 6 -0.000000258 -0.000001913 0.000001325 13 6 0.000000089 -0.000000294 -0.000000116 14 6 0.000000721 0.000001055 -0.000003232 15 6 0.000000538 -0.000000987 -0.000001800 16 6 0.000000148 -0.000001888 -0.000000676 17 6 -0.000000076 0.000001358 0.000000069 18 6 0.000000254 -0.000000678 -0.000001347 19 6 0.000000401 -0.000001896 -0.000000790 20 6 -0.000000069 0.000001417 -0.000000098 21 6 -0.000000791 -0.000003018 0.000003648 22 6 0.000000456 -0.000002449 -0.000001537 23 6 0.000000060 -0.000000257 -0.000000494 24 6 0.000000252 0.000000626 -0.000000930 25 6 -0.000001291 -0.000000733 0.000005130 26 6 0.000000281 -0.000000031 -0.000000899 27 6 0.000000017 0.000002517 -0.000000612 28 6 0.000000100 0.000001139 -0.000000596 29 6 -0.000000108 0.000003683 -0.000000077 30 6 -0.000000109 0.000003013 -0.000000226 31 6 -0.000000386 0.000004228 0.000000338 32 1 0.000000723 -0.000001934 -0.000002490 33 1 -0.000000322 -0.000001665 0.000001689 34 1 0.000000001 -0.000003274 0.000000718 35 1 0.000000508 0.000002239 -0.000002652 36 1 0.000000728 0.000001333 -0.000003304 37 1 0.000001040 0.000000740 -0.000004553 38 1 -0.000000517 0.000001454 0.000001913 39 1 -0.000000199 0.000002630 0.000000389 40 1 0.000000447 -0.000003179 -0.000001173 41 1 -0.000000170 0.000002702 0.000000103 42 1 -0.000000451 -0.000004363 0.000002982 43 1 0.000000560 -0.000003423 -0.000001670 44 1 -0.000001521 0.000000421 0.000006272 45 1 0.000000390 -0.000001482 -0.000001316 46 1 -0.000000045 0.000003011 -0.000000452 47 1 0.000000107 0.000000595 -0.000000598 48 1 -0.000000326 0.000005123 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001891 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 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= -3.46D-11 DEPred=-1.61D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.47079405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.836873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570491 2.601823 2 9 0 -3.556459 -0.945766 1.733654 3 9 0 -6.924671 -0.955661 -1.506399 4 8 0 -0.782368 0.315560 -1.214375 5 7 0 -2.183201 1.986168 0.810109 6 7 0 1.563179 -1.044153 0.236813 7 7 0 -1.974631 2.727575 -0.298770 8 7 0 -3.796996 3.457326 0.804350 9 7 0 8.658714 0.774843 -1.744839 10 6 0 -1.502787 -0.184656 -0.115625 11 6 0 -0.864154 -1.546695 0.272600 12 6 0 -1.375826 0.813213 1.055001 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773668 -2.474238 -0.935799 15 6 0 0.491476 -1.365336 0.888591 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407582 -0.220028 -1.795905 18 6 0 2.655859 -0.935367 1.065365 19 6 0 -5.260856 -0.963163 0.138685 20 6 0 -4.734907 -0.405253 -2.157415 21 6 0 -3.278582 2.424584 1.443637 22 6 0 2.396179 -1.184048 2.385800 23 6 0 -5.638400 -0.773937 -1.178613 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967425 3.596912 -0.254019 26 6 0 5.120586 -0.540742 1.252545 27 6 0 4.028797 -0.250305 -0.875043 28 6 0 6.331272 -0.193760 0.685550 29 6 0 5.234923 0.097353 -1.453369 30 6 0 6.394926 0.127948 -0.674335 31 6 0 7.643817 0.485020 -1.264974 32 1 0 -1.519381 -1.987155 1.024910 33 1 0 -0.332479 1.112533 1.137395 34 1 0 -1.699297 0.378647 1.995725 35 1 0 -0.097706 -2.051113 -1.674386 36 1 0 -1.754206 -2.608766 -1.389378 37 1 0 -0.395083 -3.448608 -0.632407 38 1 0 -1.020623 1.253175 -1.304459 39 1 0 -2.679140 0.062837 -2.540882 40 1 0 -5.972219 -1.247838 0.898215 41 1 0 -5.068739 -0.268230 -3.174906 42 1 0 -3.646996 1.972228 2.349093 43 1 0 3.070683 -1.162155 3.224198 44 1 0 -3.088527 4.355636 -1.008763 45 1 0 5.089015 -0.794043 2.302684 46 1 0 3.126122 -0.275713 -1.466817 47 1 0 7.228942 -0.172630 1.286114 48 1 0 5.285628 0.346042 -2.503505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522095 4.239977 6.279265 0.000000 5 N 4.942331 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075119 4.852513 7 N 5.854568 4.486242 6.287089 2.842120 1.350110 8 N 7.009100 4.506516 5.881867 4.799367 2.183729 9 N 9.329630 12.816819 15.680987 9.467119 11.204561 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953966 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248168 9.919724 4.310850 5.658358 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786236 3.394199 5.781239 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031227 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621303 11.064235 5.107908 6.655903 25 C 6.973529 4.993369 6.160695 4.057590 2.083716 26 C 4.694501 8.699806 12.364147 6.454751 7.741210 27 C 4.962213 8.051402 10.994298 4.856198 6.813991 28 C 6.065377 9.971522 13.457531 7.380582 8.789986 29 C 6.276755 9.409230 12.205218 6.025987 7.982450 30 C 6.749416 10.294724 13.389481 7.200027 8.901732 31 C 8.172472 11.682684 14.641540 8.428041 10.155280 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430379 3.339085 2.055231 35 H 4.384618 4.979910 6.916334 2.506294 5.178962 36 H 4.821523 3.970770 5.429563 3.086548 5.112260 37 H 3.909517 4.675121 7.043732 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895420 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411930 42 H 5.647359 2.983563 5.846409 4.863019 2.123997 43 H 2.443170 6.796143 11.060211 6.060575 6.583545 44 H 7.927234 5.987042 6.570655 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933546 7.927325 46 H 4.889413 7.439682 10.073843 3.961012 6.203983 47 H 6.763422 10.822334 14.447699 8.406656 9.668269 48 H 7.096962 9.889631 12.319904 6.203496 8.333874 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022598 2.251759 0.000000 9 N 7.588300 10.907443 12.993797 0.000000 10 C 3.203607 2.955887 4.401565 10.335911 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571693 2.419927 3.593915 10.417896 1.543447 13 C 4.634504 3.282764 4.147002 11.753359 1.526402 14 C 2.980103 5.376521 6.881285 10.009040 2.538993 15 C 1.294806 4.923762 6.454158 8.844156 2.525775 16 C 5.503393 4.074000 4.243036 12.870099 2.558148 17 C 5.433193 3.603211 4.520608 12.107347 2.540244 18 C 1.375602 6.059657 7.810455 6.845168 4.387782 19 C 6.825222 4.961067 4.703904 14.153542 3.846275 20 C 6.768044 4.570372 4.956939 13.451837 3.829383 21 C 6.077106 2.197288 1.320604 12.465435 3.520353 22 C 2.309027 6.450713 7.899288 7.753630 4.738971 23 C 7.344331 5.143725 5.022598 14.391900 4.310510 24 C 2.447715 6.828995 8.740642 5.378872 5.501715 25 C 6.504366 1.320374 1.351967 12.056273 4.057656 26 C 3.733668 7.964332 9.783082 4.820105 6.772574 27 C 2.818810 6.726144 8.820993 4.821162 5.583856 28 C 4.864076 8.859521 10.766910 3.501709 7.874924 29 C 4.200173 7.760724 9.897589 3.502326 6.875014 30 C 5.054680 8.772036 10.823425 2.586346 7.923620 31 C 6.447317 9.923566 12.000371 1.159432 9.242826 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009297 2.714331 4.196647 9.447902 2.149972 34 H 3.970124 3.295145 3.911263 11.019854 2.194021 35 H 2.724920 5.315170 7.083203 9.201406 2.808496 36 H 4.012176 5.451106 6.766307 10.954636 2.749904 37 H 3.220518 6.383692 7.831296 10.052178 3.485320 38 H 3.785402 2.023709 4.124755 9.701149 1.926958 39 H 5.190211 3.553059 4.895174 11.388045 2.706831 40 H 7.567111 5.763453 5.184493 15.004704 4.704684 41 H 7.498281 5.178852 5.597461 13.841100 4.699171 42 H 6.380142 3.221573 2.148080 13.023997 3.914667 43 H 3.348277 7.279870 8.623241 7.724595 5.746873 44 H 7.235161 2.096529 2.143890 12.302908 4.891474 45 H 4.094130 8.310503 9.963951 5.620195 7.047795 46 H 2.436317 6.033387 8.186778 5.638310 4.822945 47 H 5.827646 9.778999 11.618089 3.482617 8.843535 48 H 4.826863 7.952605 10.154607 3.483841 7.215690 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394555 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535134 6.990658 5.288238 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638945 8.275038 6.577954 4.716045 27 C 5.190248 5.836616 7.009419 5.292753 4.106865 28 C 7.333151 7.781378 9.375356 7.636066 5.959617 29 C 6.548328 7.106784 8.274733 6.556227 5.488581 30 C 7.509684 7.990293 9.379769 7.630759 6.286761 31 C 8.881305 9.319011 10.677041 8.928584 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715432 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230377 5.513561 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010413 45 H 6.334662 6.777474 8.535784 6.905207 4.843904 46 H 4.534673 5.273790 6.173957 4.508198 3.698186 47 H 8.271243 8.664140 10.352613 8.618356 6.853760 48 H 7.007784 7.566782 8.529129 6.864892 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183927 6.830077 4.136320 4.805875 22 C 6.629362 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140070 7.341910 5.119406 4.771188 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083616 7.493239 2.473753 9.371951 8.858386 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398933 8.655111 3.749947 10.668679 10.007287 30 C 10.423458 9.872597 4.258852 11.734939 11.240864 31 C 11.765868 11.086587 5.685746 13.061321 12.442743 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623430 5.440114 5.704456 34 H 2.948088 4.201561 4.643230 4.234827 5.203653 35 H 4.563075 3.784563 4.041441 5.579335 4.944270 36 H 3.389057 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695137 7.058898 4.013348 5.210047 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392497 4.653825 8.080512 5.858777 5.166820 45 H 9.207567 9.450930 2.733346 10.575034 10.795976 46 H 7.326680 6.542223 2.658615 8.566891 7.892368 47 H 11.205722 11.074147 4.641508 12.567283 12.451735 48 H 9.739398 8.740311 4.614600 10.950960 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886293 2.532457 9.735853 0.000000 25 C 2.086434 7.654702 5.205122 8.112685 0.000000 26 C 8.909305 3.020018 11.032710 1.398887 9.209009 27 C 8.119674 3.764361 9.686126 1.398585 8.008363 28 C 9.988980 4.399599 12.127850 2.417356 10.085522 29 C 9.289156 4.943650 10.911635 2.417915 8.997992 30 C 10.165486 5.203435 12.077609 2.792527 9.993198 31 C 11.419164 6.606940 13.342029 4.219441 11.104250 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650619 3.879576 34 H 2.642878 4.400806 5.188584 5.927341 4.126346 35 H 6.314420 4.843178 5.707561 4.821359 6.492527 36 H 5.973635 5.788565 4.300928 6.341779 6.424281 37 H 6.864322 4.693500 5.911394 5.330632 7.509958 38 H 3.744678 5.588613 5.044689 5.591328 3.222819 39 H 4.670500 7.182324 3.363508 7.316374 4.219305 40 H 4.586922 8.499827 2.156208 9.956163 5.816187 41 H 5.637983 9.353351 2.136689 9.739549 5.280760 42 H 1.077129 6.817873 4.894060 8.228506 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438333 44 H 3.127194 8.502538 5.730900 8.723113 1.077017 45 H 9.006343 2.722201 11.278177 2.156295 9.524886 46 H 7.535422 4.024990 8.783401 2.139035 7.321162 47 H 10.824898 5.058446 13.115066 3.397051 10.979406 48 H 9.656395 5.881786 11.060926 3.397835 9.151024 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699342 4.992791 6.805596 6.224035 7.036317 34 H 6.921590 6.438009 8.156852 7.749760 8.526929 35 H 6.170796 4.572733 7.095830 5.753407 6.921177 36 H 7.649787 6.266578 8.689794 7.495005 8.626080 37 H 6.513934 5.464314 7.587812 6.704087 7.674486 38 H 6.889910 5.285971 7.752684 6.363171 7.526856 39 H 8.694259 6.918779 9.574091 7.988509 9.264282 40 H 11.120965 10.205873 12.350392 11.529940 12.542407 41 H 11.113008 9.383755 12.036150 10.452884 11.739908 42 H 9.186291 8.616990 10.345275 9.841868 10.648131 43 H 2.911301 4.307346 4.244285 5.305651 5.283324 44 H 9.822300 8.478731 10.597184 9.360046 10.388507 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353829 3.321062 0.000000 34 H 9.896326 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972039 2.479231 4.892865 4.822441 1.768374 38 H 8.698514 4.021748 2.540861 3.480893 3.450643 39 H 10.410074 4.273451 4.487583 4.651950 3.447231 40 H 13.895274 4.515574 6.118433 4.701898 6.463236 41 H 12.877279 5.761172 6.552450 6.205403 5.490118 42 H 11.948043 4.685821 3.632260 2.541240 6.706200 43 H 6.616601 5.156179 4.594613 5.161000 5.901276 44 H 11.411859 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863918 6.895695 6.655779 46 H 4.585742 5.542421 4.546544 5.975119 3.686217 47 H 2.666960 8.938338 7.671301 8.973344 8.122379 48 H 2.667270 8.012594 6.738456 8.308629 5.950973 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987669 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208408 6.989259 4.556678 5.338012 4.228538 43 H 6.830616 5.666815 6.563637 8.233907 9.337645 44 H 7.101280 8.264533 3.740177 4.576364 6.584160 45 H 7.984624 6.762899 7.384460 9.194488 11.159272 46 H 5.409873 4.812732 4.422595 5.913485 9.450831 47 H 9.684522 8.516955 8.763521 10.624097 13.250554 48 H 7.715662 7.083139 6.483009 7.969890 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128260 0.000000 43 H 10.392200 7.464407 0.000000 44 H 5.476637 4.155445 9.289771 0.000000 45 H 11.552508 9.163640 2.249080 10.215531 0.000000 46 H 8.370984 8.092560 4.774355 7.764088 4.281443 47 H 13.082156 11.136264 4.693234 11.498775 2.449256 48 H 10.394279 10.294852 6.323545 9.404125 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250236747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852027764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1295 383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000597 -0.000003266 -0.000002159 2 9 0.000000416 -0.000003550 -0.000000898 3 9 0.000000111 -0.000000205 -0.000000704 4 8 -0.000000100 0.000001370 0.000000638 5 7 -0.000000455 -0.000001792 0.000002969 6 7 0.000000389 0.000000202 -0.000001321 7 7 -0.000001235 -0.000000278 0.000003988 8 7 -0.000001081 -0.000002236 0.000004830 9 7 -0.000000414 0.000005237 0.000000603 10 6 -0.000000023 -0.000000400 -0.000000052 11 6 0.000000513 -0.000000604 -0.000001950 12 6 -0.000000182 -0.000001886 0.000001375 13 6 0.000000037 -0.000000315 -0.000000278 14 6 0.000000693 0.000000999 -0.000003160 15 6 0.000000412 -0.000001139 -0.000001733 16 6 0.000000349 -0.000001901 -0.000000605 17 6 -0.000000098 0.000001335 0.000000081 18 6 0.000000437 -0.000000515 -0.000001318 19 6 0.000000175 -0.000001919 -0.000000839 20 6 -0.000000039 0.000001402 -0.000000072 21 6 -0.000000642 -0.000003080 0.000003729 22 6 0.000000590 -0.000002541 -0.000001769 23 6 0.000000220 -0.000000193 -0.000000554 24 6 0.000000123 0.000000616 -0.000000925 25 6 -0.000001150 -0.000000495 0.000005428 26 6 0.000000182 -0.000000074 -0.000001029 27 6 -0.000000046 0.000002495 -0.000000360 28 6 0.000000057 0.000001098 -0.000000549 29 6 -0.000000227 0.000003701 -0.000000120 30 6 -0.000000139 0.000002990 -0.000000044 31 6 -0.000000153 0.000004214 0.000000180 32 1 0.000000648 -0.000001871 -0.000002465 33 1 -0.000000308 -0.000001676 0.000001679 34 1 -0.000000032 -0.000003308 0.000000835 35 1 0.000000528 0.000002279 -0.000002680 36 1 0.000000710 0.000001323 -0.000003325 37 1 0.000001053 0.000000727 -0.000004567 38 1 -0.000000549 0.000001450 0.000001937 39 1 -0.000000265 0.000002579 0.000000434 40 1 0.000000428 -0.000003179 -0.000001131 41 1 -0.000000167 0.000002689 0.000000151 42 1 -0.000000571 -0.000004458 0.000003213 43 1 0.000000586 -0.000003420 -0.000001673 44 1 -0.000001523 0.000000322 0.000006374 45 1 0.000000386 -0.000001521 -0.000001301 46 1 -0.000000047 0.000003037 -0.000000469 47 1 0.000000123 0.000000583 -0.000000619 48 1 -0.000000315 0.000005172 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001892 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 0.000000047 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -5.91D-12 DEPred=-1.84D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.68094597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 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D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.874672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570527 2.601824 2 9 0 -3.556452 -0.945738 1.733665 3 9 0 -6.924681 -0.955650 -1.506371 4 8 0 -0.782365 0.315525 -1.214394 5 7 0 -2.183172 1.986170 0.810079 6 7 0 1.563171 -1.044161 0.236818 7 7 0 -1.974606 2.727561 -0.298812 8 7 0 -3.796946 3.457350 0.804321 9 7 0 8.658686 0.774920 -1.744820 10 6 0 -1.502783 -0.184672 -0.115635 11 6 0 -0.864160 -1.546711 0.272604 12 6 0 -1.375807 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773679 -2.474267 -0.935786 15 6 0 0.491470 -1.365355 0.888595 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407587 -0.220053 -1.795906 18 6 0 2.655852 -0.935382 1.065370 19 6 0 -5.260859 -0.963142 0.138705 20 6 0 -4.734915 -0.405272 -2.157407 21 6 0 -3.278540 2.424610 1.443615 22 6 0 2.396175 -1.184080 2.385803 23 6 0 -5.638407 -0.773933 -1.178594 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967386 3.596913 -0.254059 26 6 0 5.120587 -0.540803 1.252537 27 6 0 4.028770 -0.250227 -0.875018 28 6 0 6.331268 -0.193802 0.685545 29 6 0 5.234891 0.097451 -1.453341 30 6 0 6.394907 0.127986 -0.674321 31 6 0 7.643794 0.485079 -1.264958 32 1 0 -1.519391 -1.987159 1.024917 33 1 0 -0.332457 1.112520 1.137363 34 1 0 -1.699277 0.378658 1.995711 35 1 0 -0.097714 -2.051153 -1.674376 36 1 0 -1.754218 -2.608793 -1.389365 37 1 0 -0.395102 -3.448637 -0.632383 38 1 0 -1.020615 1.253141 -1.304489 39 1 0 -2.679147 0.062794 -2.540891 40 1 0 -5.972220 -1.247799 0.898242 41 1 0 -5.068751 -0.268262 -3.174898 42 1 0 -3.646950 1.972269 2.349081 43 1 0 3.070680 -1.162191 3.224200 44 1 0 -3.088487 4.355629 -1.008810 45 1 0 5.089028 -0.794169 2.302661 46 1 0 3.126085 -0.275590 -1.466779 47 1 0 7.228948 -0.172718 1.286097 48 1 0 5.285585 0.346201 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522111 4.239976 6.279266 0.000000 5 N 4.942351 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852487 7 N 5.854592 4.486237 6.287088 2.842120 1.350110 8 N 7.009117 4.506518 5.881887 4.799373 2.183729 9 N 9.329629 12.816791 15.680977 9.467093 11.204487 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919721 4.310850 5.658338 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786251 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992984 10.103442 5.031237 5.788248 23 C 7.460360 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621285 11.064231 5.107898 6.655866 25 C 6.973551 4.993368 6.160706 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454757 7.741205 27 C 4.962211 8.051370 10.994285 4.856158 6.813902 28 C 6.065377 9.971508 13.457529 7.380580 8.789965 29 C 6.276753 9.409196 12.205205 6.025946 7.982356 30 C 6.749415 10.294699 13.389473 7.200006 8.901670 31 C 8.172471 11.682657 14.641531 8.428016 10.155211 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240591 3.871195 7.397572 2.523566 2.072566 34 H 3.183499 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909499 4.675128 7.043738 3.828527 5.900426 38 H 5.132745 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647370 2.983570 5.846430 4.863024 2.123997 43 H 2.443171 6.796133 11.060208 6.060587 6.583549 44 H 7.927257 5.987040 6.570665 4.656490 3.121264 45 H 4.424297 8.665510 12.604126 6.933567 7.927357 46 H 4.889409 7.439641 10.073825 3.960947 6.203859 47 H 6.763424 10.822326 14.447701 8.406663 9.668268 48 H 7.096960 9.889589 12.319886 6.203439 8.333750 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907367 12.993703 0.000000 10 C 3.203596 2.955887 4.401571 10.335885 0.000000 11 C 2.479067 4.452977 5.824482 10.007226 1.553615 12 C 3.571668 2.419928 3.593915 10.417840 1.543447 13 C 4.634497 3.282763 4.147014 11.753339 1.526402 14 C 2.980113 5.376520 6.881293 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844155 2.525774 16 C 5.503385 4.073997 4.243045 12.870077 2.558148 17 C 5.433191 3.603214 4.520628 12.107333 2.540244 18 C 1.375602 6.059643 7.810432 6.845168 4.387776 19 C 6.825216 4.961065 4.703917 14.153524 3.846275 20 C 6.768042 4.570375 4.956962 13.451827 3.829383 21 C 6.077080 2.197288 1.320604 12.465350 3.520358 22 C 2.309027 6.450722 7.899285 7.753629 4.738975 23 C 7.344328 5.143725 5.022618 14.391887 4.310510 24 C 2.447714 6.828962 8.740598 5.378871 5.501702 25 C 6.504343 1.320374 1.351967 12.056184 4.057660 26 C 3.733666 7.964336 9.783074 4.820106 6.772574 27 C 2.818810 6.726051 8.820893 4.821162 5.583820 28 C 4.864074 8.859507 10.766882 3.501709 7.874918 29 C 4.200172 7.760623 9.897477 3.502327 6.874977 30 C 5.054678 8.771975 10.823351 2.586346 7.923597 31 C 6.447315 9.923496 12.000285 1.159432 9.242801 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009263 2.714334 4.196646 9.447836 2.149971 34 H 3.970099 3.295146 3.911263 11.019800 2.194021 35 H 2.724929 5.315168 7.083211 9.201424 2.808496 36 H 4.012183 5.451105 6.766321 10.954653 2.749904 37 H 3.220535 6.383692 7.831304 10.052214 3.485320 38 H 3.785390 2.023709 4.124759 9.701106 1.926957 39 H 5.190210 3.553066 4.895195 11.388033 2.706832 40 H 7.567105 5.763449 5.184503 15.004685 4.704684 41 H 7.498282 5.178857 5.597487 13.841094 4.699171 42 H 6.380115 3.221573 2.148081 13.023914 3.914673 43 H 3.348277 7.279882 8.623240 7.724594 5.746878 44 H 7.235140 2.096529 2.143890 12.302815 4.891477 45 H 4.094126 8.310545 9.963984 5.620195 7.047809 46 H 2.436318 6.033251 8.186642 5.638311 4.822892 47 H 5.827643 9.779006 11.618083 3.482617 8.843536 48 H 4.826864 7.952467 10.154460 3.483842 7.215642 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431475 5.994570 5.374463 22 C 3.902165 4.470805 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535101 6.990649 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638939 8.275039 6.577949 4.716044 27 C 5.190248 5.836544 7.009392 5.292784 4.106864 28 C 7.333149 7.781360 9.375352 7.636067 5.959615 29 C 6.548327 7.106709 8.274705 6.556258 5.488580 30 C 7.509683 7.990244 9.379752 7.630774 6.286760 31 C 8.881303 9.318958 10.677022 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011089 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943571 2.859406 3.756041 6.230386 5.513553 43 H 4.933836 5.327191 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334659 6.777497 8.535794 6.905187 4.843901 46 H 4.534673 5.273688 6.173918 4.508248 3.698185 47 H 8.271241 8.664138 10.352614 8.618349 6.853759 48 H 7.007783 7.566687 8.529092 6.864935 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742691 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408047 4.183944 6.830052 4.136332 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712985 1.466531 9.227947 9.081439 25 C 4.524544 4.140085 7.341893 5.119412 4.771203 26 C 9.088654 9.062319 2.503127 10.449565 10.429622 27 C 8.083590 7.493220 2.473752 9.371931 8.858371 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398906 8.655090 3.749946 10.668657 10.007272 30 C 10.423440 9.872587 4.258851 11.734924 11.240856 31 C 11.765847 11.086574 5.685746 13.061304 12.442734 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117499 4.453790 3.623406 5.440114 5.704458 34 H 2.948088 4.201563 4.643208 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517957 5.515591 38 H 3.951066 2.847705 4.891040 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695156 7.058870 4.013365 5.210068 43 H 7.541532 8.249668 2.209993 8.886756 9.511148 44 H 5.392499 4.653839 8.080497 5.858781 5.166835 45 H 9.207572 9.450943 2.733345 10.575037 10.795986 46 H 7.326644 6.542192 2.658613 8.566863 7.892345 47 H 11.205720 11.074153 4.641507 12.567281 12.451740 48 H 9.739363 8.740281 4.614599 10.950931 10.054595 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761893 8.799298 0.000000 24 C 7.886250 2.532456 9.735848 0.000000 25 C 2.086434 7.654707 5.205133 8.112647 0.000000 26 C 8.909294 3.020020 11.032710 1.398886 9.209008 27 C 8.119581 3.764359 9.686111 1.398585 8.008263 28 C 9.988952 4.399601 12.127848 2.417355 10.085502 29 C 9.289055 4.943648 10.911618 2.417915 8.997881 30 C 10.165417 5.203435 12.077599 2.792527 9.993128 31 C 11.419085 6.606939 13.342017 4.219440 11.104169 32 H 4.767978 4.222393 4.826352 5.677432 5.908834 33 H 3.239564 3.778677 6.088963 4.650578 3.879577 34 H 2.642877 4.400801 5.188586 5.927308 4.126346 35 H 6.314426 4.843176 5.707571 4.821368 6.492532 36 H 5.973648 5.788563 4.300937 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330651 7.509963 38 H 3.744681 5.588627 5.044688 5.591313 3.222823 39 H 4.670517 7.182332 3.363508 7.316373 4.219322 40 H 4.586931 8.499819 2.156208 9.956152 5.816190 41 H 5.638003 9.353354 2.136689 9.739549 5.280778 42 H 1.077129 6.817862 4.894080 8.228462 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730909 8.723077 1.077017 45 H 9.006369 2.722205 11.278183 2.156294 9.524926 46 H 7.535297 4.024986 8.783378 2.139035 7.321022 47 H 10.824889 5.058449 13.115067 3.397051 10.979409 48 H 9.656264 5.881783 11.060903 3.397835 9.150873 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699336 4.992701 6.805575 6.223944 7.036258 34 H 6.921579 6.437942 8.156832 7.749692 8.526882 35 H 6.170790 4.572765 7.095829 5.753437 6.921191 36 H 7.649782 6.266605 8.689794 7.495032 8.626093 37 H 6.513927 5.464370 7.587815 6.704143 7.674517 38 H 6.889919 5.285911 7.752681 6.363108 7.526822 39 H 8.694266 6.918761 9.574095 7.988489 9.264274 40 H 11.120959 10.205851 12.350383 11.529917 12.542391 41 H 11.113014 9.383745 12.036154 10.452873 11.739904 42 H 9.186274 8.616901 10.345243 9.841771 10.648062 43 H 2.911305 4.307342 4.244288 5.305648 5.283323 44 H 9.822302 8.478629 10.597167 9.359931 10.388436 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353766 3.321064 0.000000 34 H 9.896275 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239082 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972074 2.479232 4.892860 4.822441 1.768374 38 H 8.698475 4.021747 2.540862 3.480894 3.450641 39 H 10.410063 4.273445 4.487586 4.651953 3.447233 40 H 13.895256 4.515571 6.118432 4.701898 6.463247 41 H 12.877274 5.761164 6.552453 6.205406 5.490125 42 H 11.947966 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594620 5.160997 5.901273 44 H 11.411775 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863947 6.895711 6.655759 46 H 4.585743 5.542425 4.546419 5.975031 3.686272 47 H 2.666960 8.938336 7.671298 8.973337 8.122370 48 H 2.667270 8.012599 6.738342 8.308545 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208425 6.989268 4.556682 5.338030 4.228552 43 H 6.830613 5.666808 6.563653 8.233915 9.337636 44 H 7.101287 8.264538 3.740181 4.576381 6.584161 45 H 7.984606 6.762866 7.384494 9.194505 11.159273 46 H 5.409916 4.812816 4.422497 5.913454 9.450803 47 H 9.684515 8.516945 8.763533 10.624107 13.250550 48 H 7.715700 7.083215 6.482919 7.969860 11.868050 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464397 0.000000 44 H 5.476655 4.155445 9.289782 0.000000 45 H 11.552520 9.163658 2.249089 10.215577 0.000000 46 H 8.370966 8.092445 4.774350 7.763945 4.281442 47 H 13.082164 11.136250 4.693239 11.498782 2.449258 48 H 10.394261 10.294729 6.323541 9.403966 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258533516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860324635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3044 368. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000728 -0.000003390 -0.000001975 2 9 0.000000381 -0.000003524 -0.000000921 3 9 0.000000234 -0.000000185 -0.000000667 4 8 -0.000000342 0.000001440 0.000000608 5 7 -0.000000806 -0.000001853 0.000003062 6 7 0.000000261 0.000000158 -0.000001488 7 7 -0.000000633 -0.000000189 0.000004038 8 7 -0.000001118 -0.000002452 0.000005469 9 7 -0.000000402 0.000005174 0.000000577 10 6 0.000000060 -0.000000270 0.000000034 11 6 0.000000469 -0.000000718 -0.000001896 12 6 -0.000000264 -0.000001912 0.000001321 13 6 0.000000090 -0.000000292 -0.000000115 14 6 0.000000722 0.000001055 -0.000003236 15 6 0.000000537 -0.000000979 -0.000001799 16 6 0.000000152 -0.000001887 -0.000000671 17 6 -0.000000073 0.000001359 0.000000072 18 6 0.000000256 -0.000000684 -0.000001350 19 6 0.000000407 -0.000001896 -0.000000785 20 6 -0.000000065 0.000001418 -0.000000100 21 6 -0.000000802 -0.000003019 0.000003645 22 6 0.000000449 -0.000002440 -0.000001534 23 6 0.000000054 -0.000000258 -0.000000498 24 6 0.000000257 0.000000626 -0.000000928 25 6 -0.000001298 -0.000000760 0.000005112 26 6 0.000000280 -0.000000029 -0.000000899 27 6 0.000000021 0.000002517 -0.000000615 28 6 0.000000099 0.000001139 -0.000000595 29 6 -0.000000107 0.000003683 -0.000000076 30 6 -0.000000107 0.000003015 -0.000000231 31 6 -0.000000401 0.000004225 0.000000346 32 1 0.000000726 -0.000001936 -0.000002490 33 1 -0.000000321 -0.000001666 0.000001690 34 1 0.000000000 -0.000003273 0.000000716 35 1 0.000000507 0.000002237 -0.000002652 36 1 0.000000729 0.000001334 -0.000003303 37 1 0.000001040 0.000000741 -0.000004553 38 1 -0.000000517 0.000001451 0.000001914 39 1 -0.000000197 0.000002632 0.000000389 40 1 0.000000446 -0.000003180 -0.000001173 41 1 -0.000000170 0.000002702 0.000000101 42 1 -0.000000446 -0.000004360 0.000002973 43 1 0.000000559 -0.000003423 -0.000001670 44 1 -0.000001521 0.000000425 0.000006268 45 1 0.000000391 -0.000001481 -0.000001318 46 1 -0.000000045 0.000003010 -0.000000452 47 1 0.000000106 0.000000594 -0.000000597 48 1 -0.000000326 0.000005122 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001891 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 0.000000049 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= 4.09D-12 DEPred=-1.87D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.00549005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00001 -0.00001 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.057597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570489 2.601823 2 9 0 -3.556459 -0.945768 1.733654 3 9 0 -6.924670 -0.955662 -1.506400 4 8 0 -0.782368 0.315561 -1.214375 5 7 0 -2.183202 1.986168 0.810110 6 7 0 1.563180 -1.044153 0.236812 7 7 0 -1.974633 2.727576 -0.298768 8 7 0 -3.796998 3.457325 0.804351 9 7 0 8.658715 0.774839 -1.744839 10 6 0 -1.502787 -0.184655 -0.115625 11 6 0 -0.864153 -1.546694 0.272600 12 6 0 -1.375827 0.813213 1.055002 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474237 -0.935800 15 6 0 0.491476 -1.365335 0.888590 16 6 0 -3.929330 -0.768462 0.445783 17 6 0 -3.407582 -0.220027 -1.795905 18 6 0 2.655859 -0.935366 1.065364 19 6 0 -5.260856 -0.963164 0.138684 20 6 0 -4.734907 -0.405252 -2.157416 21 6 0 -3.278584 2.424583 1.443638 22 6 0 2.396179 -1.184047 2.385800 23 6 0 -5.638400 -0.773937 -1.178614 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967427 3.596912 -0.254017 26 6 0 5.120586 -0.540739 1.252545 27 6 0 4.028798 -0.250309 -0.875044 28 6 0 6.331272 -0.193758 0.685550 29 6 0 5.234924 0.097349 -1.453371 30 6 0 6.394927 0.127946 -0.674335 31 6 0 7.643819 0.485017 -1.264975 32 1 0 -1.519380 -1.987155 1.024909 33 1 0 -0.332480 1.112534 1.137396 34 1 0 -1.699298 0.378647 1.995726 35 1 0 -0.097706 -2.051111 -1.674387 36 1 0 -1.754205 -2.608765 -1.389379 37 1 0 -0.395082 -3.448607 -0.632408 38 1 0 -1.020623 1.253177 -1.304458 39 1 0 -2.679140 0.062839 -2.540882 40 1 0 -5.972219 -1.247840 0.898214 41 1 0 -5.068739 -0.268228 -3.174907 42 1 0 -3.646998 1.972226 2.349094 43 1 0 3.070683 -1.162154 3.224197 44 1 0 -3.088529 4.355636 -1.008761 45 1 0 5.089014 -0.794036 2.302685 46 1 0 3.126123 -0.275719 -1.466819 47 1 0 7.228942 -0.172625 1.286115 48 1 0 5.285630 0.346034 -2.503507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522095 4.239977 6.279265 0.000000 5 N 4.942330 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075119 4.852514 7 N 5.854567 4.486242 6.287089 2.842120 1.350110 8 N 7.009099 4.506516 5.881866 4.799367 2.183729 9 N 9.329630 12.816820 15.680988 9.467121 11.204564 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362339 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953966 4.148027 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978347 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248169 9.919724 4.310850 5.658359 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786235 3.394199 5.781238 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031226 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621304 11.064235 5.107908 6.655905 25 C 6.973528 4.993369 6.160694 4.057589 2.083716 26 C 4.694501 8.699806 12.364147 6.454751 7.741210 27 C 4.962213 8.051404 10.994299 4.856200 6.813995 28 C 6.065376 9.971522 13.457531 7.380582 8.789987 29 C 6.276755 9.409231 12.205219 6.025989 7.982455 30 C 6.749416 10.294725 13.389481 7.200028 8.901734 31 C 8.172472 11.682685 14.641540 8.428042 10.155283 32 H 2.789563 2.395098 6.057117 3.295464 4.034117 33 H 3.240564 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979909 6.916334 2.506294 5.178962 36 H 4.821523 3.970770 5.429563 3.086548 5.112260 37 H 3.909518 4.675121 7.043732 3.828529 5.900425 38 H 5.132723 4.527244 6.306942 0.971598 2.521956 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749471 5.411930 42 H 5.647359 2.983563 5.846408 4.863019 2.123997 43 H 2.443170 6.796143 11.060211 6.060575 6.583545 44 H 7.927233 5.987042 6.570655 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933545 7.927323 46 H 4.889413 7.439684 10.073844 3.961016 6.203989 47 H 6.763422 10.822334 14.447699 8.406655 9.668269 48 H 7.096962 9.889632 12.319906 6.203499 8.333880 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022600 2.251759 0.000000 9 N 7.588300 10.907446 12.993802 0.000000 10 C 3.203607 2.955887 4.401565 10.335913 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571695 2.419927 3.593915 10.417898 1.543447 13 C 4.634504 3.282764 4.147002 11.753360 1.526402 14 C 2.980103 5.376521 6.881284 10.009039 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503393 4.074000 4.243036 12.870100 2.558148 17 C 5.433194 3.603210 4.520608 12.107348 2.540244 18 C 1.375602 6.059658 7.810456 6.845168 4.387782 19 C 6.825222 4.961067 4.703904 14.153543 3.846275 20 C 6.768044 4.570372 4.956938 13.451838 3.829383 21 C 6.077108 2.197288 1.320604 12.465438 3.520352 22 C 2.309027 6.450712 7.899288 7.753630 4.738970 23 C 7.344331 5.143725 5.022598 14.391901 4.310510 24 C 2.447715 6.828997 8.740644 5.378872 5.501715 25 C 6.504367 1.320374 1.351967 12.056277 4.057656 26 C 3.733668 7.964332 9.783082 4.820105 6.772574 27 C 2.818810 6.726149 8.820998 4.821162 5.583857 28 C 4.864076 8.859522 10.766911 3.501709 7.874924 29 C 4.200173 7.760729 9.897594 3.502326 6.875016 30 C 5.054680 8.772039 10.823429 2.586346 7.923621 31 C 6.447317 9.923569 12.000375 1.159432 9.242827 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009298 2.714331 4.196647 9.447905 2.149972 34 H 3.970126 3.295145 3.911263 11.019856 2.194021 35 H 2.724920 5.315170 7.083203 9.201406 2.808496 36 H 4.012176 5.451106 6.766306 10.954636 2.749904 37 H 3.220517 6.383692 7.831296 10.052176 3.485320 38 H 3.785403 2.023709 4.124755 9.701151 1.926958 39 H 5.190211 3.553059 4.895173 11.388046 2.706831 40 H 7.567111 5.763453 5.184493 15.004705 4.704684 41 H 7.498282 5.178852 5.597460 13.841101 4.699171 42 H 6.380143 3.221573 2.148080 13.024001 3.914667 43 H 3.348277 7.279869 8.623241 7.724595 5.746872 44 H 7.235162 2.096529 2.143890 12.302913 4.891474 45 H 4.094130 8.310501 9.963950 5.620195 7.047795 46 H 2.436317 6.033393 8.186784 5.638310 4.822948 47 H 5.827646 9.778998 11.618088 3.482617 8.843535 48 H 4.826863 7.952612 10.154614 3.483841 7.215693 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394556 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535135 6.990659 5.288238 3.573483 25 C 5.581915 3.463481 3.999213 6.491244 6.155767 26 C 6.147304 6.638945 8.275038 6.577955 4.716045 27 C 5.190248 5.836620 7.009420 5.292752 4.106865 28 C 7.333151 7.781378 9.375356 7.636067 5.959617 29 C 6.548328 7.106787 8.274734 6.556226 5.488581 30 C 7.509684 7.990295 9.379769 7.630758 6.286761 31 C 8.881305 9.319013 10.677042 8.928583 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623098 34 H 2.715432 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431959 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718325 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230376 5.513561 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777472 8.535783 6.905208 4.843904 46 H 4.534673 5.273794 6.173959 4.508195 3.698186 47 H 8.271243 8.664140 10.352612 8.618357 6.853760 48 H 7.007784 7.566786 8.529131 6.864890 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183927 6.830078 4.136319 4.805875 22 C 6.629362 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884236 7.712989 1.466531 9.227958 9.081442 25 C 4.524540 4.140070 7.341911 5.119406 4.771187 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083618 7.493240 2.473753 9.371952 8.858387 28 C 10.279480 10.050053 3.768673 11.630498 11.427488 29 C 9.398934 8.655112 3.749947 10.668680 10.007288 30 C 10.423459 9.872598 4.258852 11.734940 11.240865 31 C 11.765869 11.086588 5.685746 13.061321 12.442744 32 H 2.761966 3.826884 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623431 5.440114 5.704456 34 H 2.948088 4.201560 4.643231 4.234827 5.203653 35 H 4.563075 3.784562 4.041441 5.579335 4.944269 36 H 3.389056 2.933426 5.317396 4.164082 3.785489 37 H 4.564711 4.566465 4.301982 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695137 7.058899 4.013348 5.210046 43 H 7.541536 8.249663 2.209994 8.886762 9.511146 44 H 5.392497 4.653825 8.080513 5.858777 5.166820 45 H 9.207566 9.450930 2.733346 10.575033 10.795975 46 H 7.326682 6.542225 2.658615 8.566892 7.892370 47 H 11.205722 11.074147 4.641508 12.567283 12.451734 48 H 9.739400 8.740313 4.614600 10.950961 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761876 8.799300 0.000000 24 C 7.886295 2.532457 9.735854 0.000000 25 C 2.086434 7.654702 5.205122 8.112687 0.000000 26 C 8.909305 3.020017 11.032710 1.398887 9.209009 27 C 8.119678 3.764362 9.686127 1.398585 8.008368 28 C 9.988981 4.399599 12.127850 2.417356 10.085523 29 C 9.289161 4.943650 10.911636 2.417915 8.997998 30 C 10.165490 5.203435 12.077609 2.792527 9.993201 31 C 11.419167 6.606940 13.342029 4.219441 11.104254 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650621 3.879576 34 H 2.642878 4.400806 5.188584 5.927343 4.126345 35 H 6.314420 4.843178 5.707561 4.821358 6.492527 36 H 5.973635 5.788565 4.300928 6.341778 6.424280 37 H 6.864322 4.693501 5.911394 5.330631 7.509958 38 H 3.744678 5.588613 5.044689 5.591329 3.222819 39 H 4.670499 7.182324 3.363508 7.316374 4.219304 40 H 4.586921 8.499827 2.156208 9.956164 5.816187 41 H 5.637982 9.353351 2.136689 9.739549 5.280759 42 H 1.077129 6.817873 4.894059 8.228508 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438333 44 H 3.127194 8.502538 5.730900 8.723115 1.077017 45 H 9.006341 2.722201 11.278176 2.156295 9.524883 46 H 7.535428 4.024990 8.783402 2.139035 7.321169 47 H 10.824898 5.058446 13.115065 3.397051 10.979406 48 H 9.656402 5.881786 11.060927 3.397835 9.151031 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699342 4.992796 6.805597 6.224039 7.036320 34 H 6.921590 6.438012 8.156853 7.749763 8.526931 35 H 6.170796 4.572732 7.095831 5.753405 6.921176 36 H 7.649788 6.266577 8.689794 7.495004 8.626079 37 H 6.513934 5.464312 7.587812 6.704085 7.674485 38 H 6.889909 5.285974 7.752684 6.363174 7.526858 39 H 8.694258 6.918780 9.574091 7.988510 9.264283 40 H 11.120965 10.205874 12.350392 11.529941 12.542408 41 H 11.113007 9.383756 12.036150 10.452885 11.739908 42 H 9.186291 8.616994 10.345276 9.841872 10.648134 43 H 2.911301 4.307346 4.244285 5.305651 5.283324 44 H 9.822300 8.478736 10.597185 9.360052 10.388511 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353832 3.321062 0.000000 34 H 9.896328 2.563567 1.772995 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972038 2.479231 4.892865 4.822441 1.768374 38 H 8.698516 4.021748 2.540861 3.480893 3.450643 39 H 10.410075 4.273451 4.487583 4.651950 3.447231 40 H 13.895274 4.515574 6.118433 4.701898 6.463236 41 H 12.877280 5.761172 6.552450 6.205403 5.490118 42 H 11.948047 4.685821 3.632260 2.541240 6.706199 43 H 6.616601 5.156179 4.594612 5.161001 5.901276 44 H 11.411863 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863916 6.895694 6.655780 46 H 4.585742 5.542420 4.546550 5.975123 3.686214 47 H 2.666960 8.938338 7.671301 8.973345 8.122379 48 H 2.667270 8.012594 6.738462 8.308633 5.950971 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052693 4.603200 2.386698 0.000000 40 H 4.987668 6.187942 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208407 6.989259 4.556678 5.338012 4.228537 43 H 6.830616 5.666816 6.563637 8.233906 9.337645 44 H 7.101280 8.264533 3.740177 4.576363 6.584160 45 H 7.984625 6.762901 7.384459 9.194488 11.159272 46 H 5.409871 4.812727 4.422600 5.913486 9.450832 47 H 9.684523 8.516955 8.763521 10.624097 13.250554 48 H 7.715660 7.083135 6.483013 7.969891 11.868079 41 42 43 44 45 41 H 0.000000 42 H 6.128259 0.000000 43 H 10.392200 7.464408 0.000000 44 H 5.476636 4.155445 9.289771 0.000000 45 H 11.552508 9.163639 2.249079 10.215528 0.000000 46 H 8.370985 8.092566 4.774356 7.764095 4.281443 47 H 13.082156 11.136264 4.693234 11.498774 2.449256 48 H 10.394280 10.294857 6.323545 9.404133 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249822025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851613039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000593 -0.000003258 -0.000002163 2 9 0.000000415 -0.000003552 -0.000000895 3 9 0.000000110 -0.000000205 -0.000000704 4 8 -0.000000091 0.000001370 0.000000641 5 7 -0.000000435 -0.000001796 0.000002966 6 7 0.000000389 0.000000204 -0.000001314 7 7 -0.000001264 -0.000000291 0.000003983 8 7 -0.000001087 -0.000002234 0.000004800 9 7 -0.000000417 0.000005238 0.000000605 10 6 -0.000000026 -0.000000405 -0.000000052 11 6 0.000000512 -0.000000598 -0.000001950 12 6 -0.000000179 -0.000001884 0.000001378 13 6 0.000000034 -0.000000317 -0.000000279 14 6 0.000000692 0.000000998 -0.000003158 15 6 0.000000412 -0.000001147 -0.000001736 16 6 0.000000347 -0.000001901 -0.000000610 17 6 -0.000000101 0.000001335 0.000000080 18 6 0.000000438 -0.000000509 -0.000001314 19 6 0.000000171 -0.000001918 -0.000000842 20 6 -0.000000041 0.000001401 -0.000000070 21 6 -0.000000632 -0.000003081 0.000003735 22 6 0.000000596 -0.000002549 -0.000001774 23 6 0.000000225 -0.000000191 -0.000000553 24 6 0.000000119 0.000000615 -0.000000925 25 6 -0.000001139 -0.000000472 0.000005443 26 6 0.000000182 -0.000000076 -0.000001030 27 6 -0.000000049 0.000002496 -0.000000358 28 6 0.000000058 0.000001097 -0.000000549 29 6 -0.000000229 0.000003701 -0.000000121 30 6 -0.000000140 0.000002988 -0.000000040 31 6 -0.000000143 0.000004215 0.000000175 32 1 0.000000646 -0.000001869 -0.000002466 33 1 -0.000000309 -0.000001675 0.000001678 34 1 -0.000000030 -0.000003310 0.000000836 35 1 0.000000529 0.000002280 -0.000002681 36 1 0.000000709 0.000001323 -0.000003325 37 1 0.000001053 0.000000727 -0.000004568 38 1 -0.000000548 0.000001452 0.000001936 39 1 -0.000000267 0.000002577 0.000000435 40 1 0.000000428 -0.000003179 -0.000001131 41 1 -0.000000167 0.000002688 0.000000152 42 1 -0.000000575 -0.000004461 0.000003222 43 1 0.000000587 -0.000003420 -0.000001673 44 1 -0.000001523 0.000000318 0.000006378 45 1 0.000000385 -0.000001522 -0.000001300 46 1 -0.000000047 0.000003038 -0.000000469 47 1 0.000000123 0.000000582 -0.000000619 48 1 -0.000000315 0.000005174 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000001892 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 0.000000050 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= 2.50D-11 DEPred=-2.06D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.26537535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.143229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570528 2.601824 2 9 0 -3.556452 -0.945737 1.733665 3 9 0 -6.924681 -0.955650 -1.506370 4 8 0 -0.782365 0.315524 -1.214395 5 7 0 -2.183171 1.986170 0.810078 6 7 0 1.563171 -1.044162 0.236818 7 7 0 -1.974606 2.727560 -0.298813 8 7 0 -3.796945 3.457351 0.804321 9 7 0 8.658685 0.774922 -1.744819 10 6 0 -1.502783 -0.184672 -0.115635 11 6 0 -0.864160 -1.546711 0.272604 12 6 0 -1.375806 0.813210 1.054979 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773680 -2.474267 -0.935786 15 6 0 0.491470 -1.365356 0.888594 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407587 -0.220054 -1.795906 18 6 0 2.655851 -0.935382 1.065370 19 6 0 -5.260859 -0.963141 0.138705 20 6 0 -4.734916 -0.405273 -2.157406 21 6 0 -3.278538 2.424610 1.443615 22 6 0 2.396175 -1.184081 2.385803 23 6 0 -5.638407 -0.773932 -1.178594 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967385 3.596913 -0.254059 26 6 0 5.120587 -0.540803 1.252537 27 6 0 4.028770 -0.250226 -0.875018 28 6 0 6.331268 -0.193802 0.685545 29 6 0 5.234891 0.097453 -1.453341 30 6 0 6.394906 0.127987 -0.674321 31 6 0 7.643793 0.485080 -1.264958 32 1 0 -1.519391 -1.987159 1.024918 33 1 0 -0.332456 1.112520 1.137363 34 1 0 -1.699276 0.378658 1.995711 35 1 0 -0.097714 -2.051154 -1.674376 36 1 0 -1.754218 -2.608794 -1.389365 37 1 0 -0.395102 -3.448637 -0.632383 38 1 0 -1.020615 1.253140 -1.304490 39 1 0 -2.679147 0.062793 -2.540891 40 1 0 -5.972220 -1.247798 0.898243 41 1 0 -5.068752 -0.268263 -3.174898 42 1 0 -3.646948 1.972270 2.349081 43 1 0 3.070680 -1.162192 3.224200 44 1 0 -3.088486 4.355629 -1.008811 45 1 0 5.089028 -0.794171 2.302660 46 1 0 3.126085 -0.275588 -1.466779 47 1 0 7.228948 -0.172719 1.286096 48 1 0 5.285584 0.346204 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522111 4.239976 6.279266 0.000000 5 N 4.942351 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852486 7 N 5.854593 4.486237 6.287088 2.842120 1.350110 8 N 7.009118 4.506518 5.881888 4.799373 2.183729 9 N 9.329629 12.816790 15.680977 9.467092 11.204485 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361335 2.803682 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919721 4.310850 5.658338 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350030 4.101380 2.349859 4.126921 4.586542 21 C 5.786251 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992984 10.103442 5.031238 5.788248 23 C 7.460360 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621285 11.064231 5.107898 6.655865 25 C 6.973551 4.993367 6.160706 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454757 7.741205 27 C 4.962211 8.051369 10.994285 4.856158 6.813900 28 C 6.065377 9.971508 13.457529 7.380580 8.789964 29 C 6.276753 9.409196 12.205205 6.025946 7.982354 30 C 6.749415 10.294699 13.389473 7.200005 8.901669 31 C 8.172471 11.682657 14.641531 8.428016 10.155209 32 H 2.789560 2.395099 6.057110 3.295463 4.034118 33 H 3.240591 3.871195 7.397572 2.523566 2.072566 34 H 3.183499 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909499 4.675129 7.043738 3.828527 5.900426 38 H 5.132745 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936098 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647370 2.983570 5.846431 4.863024 2.123997 43 H 2.443171 6.796133 11.060208 6.060588 6.583549 44 H 7.927257 5.987040 6.570665 4.656491 3.121264 45 H 4.424297 8.665510 12.604126 6.933568 7.927357 46 H 4.889409 7.439640 10.073825 3.960946 6.203856 47 H 6.763424 10.822326 14.447701 8.406663 9.668267 48 H 7.096960 9.889589 12.319886 6.203438 8.333748 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907365 12.993701 0.000000 10 C 3.203595 2.955887 4.401571 10.335884 0.000000 11 C 2.479068 4.452977 5.824482 10.007226 1.553615 12 C 3.571667 2.419928 3.593915 10.417839 1.543447 13 C 4.634497 3.282763 4.147014 11.753338 1.526402 14 C 2.980113 5.376520 6.881294 10.009060 2.538993 15 C 1.294806 4.923761 6.454154 8.844155 2.525774 16 C 5.503385 4.073997 4.243046 12.870077 2.558148 17 C 5.433191 3.603214 4.520629 12.107333 2.540244 18 C 1.375602 6.059643 7.810431 6.845168 4.387776 19 C 6.825216 4.961064 4.703918 14.153524 3.846275 20 C 6.768042 4.570375 4.956963 13.451826 3.829383 21 C 6.077079 2.197288 1.320604 12.465348 3.520358 22 C 2.309027 6.450722 7.899285 7.753629 4.738975 23 C 7.344328 5.143725 5.022618 14.391887 4.310510 24 C 2.447714 6.828961 8.740597 5.378871 5.501701 25 C 6.504343 1.320374 1.351967 12.056181 4.057660 26 C 3.733666 7.964336 9.783073 4.820106 6.772574 27 C 2.818810 6.726049 8.820891 4.821162 5.583819 28 C 4.864074 8.859506 10.766881 3.501709 7.874918 29 C 4.200172 7.760621 9.897475 3.502327 6.874977 30 C 5.054678 8.771973 10.823349 2.586346 7.923597 31 C 6.447315 9.923494 12.000283 1.159432 9.242801 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009262 2.714334 4.196646 9.447834 2.149971 34 H 3.970098 3.295146 3.911263 11.019798 2.194021 35 H 2.724929 5.315168 7.083211 9.201424 2.808496 36 H 4.012184 5.451105 6.766321 10.954654 2.749904 37 H 3.220536 6.383692 7.831304 10.052215 3.485320 38 H 3.785390 2.023709 4.124759 9.701105 1.926957 39 H 5.190210 3.553066 4.895195 11.388033 2.706832 40 H 7.567105 5.763449 5.184503 15.004685 4.704684 41 H 7.498282 5.178857 5.597488 13.841094 4.699171 42 H 6.380114 3.221573 2.148081 13.023912 3.914673 43 H 3.348277 7.279883 8.623240 7.724594 5.746878 44 H 7.235140 2.096529 2.143890 12.302813 4.891477 45 H 4.094126 8.310546 9.963984 5.620195 7.047809 46 H 2.436318 6.033249 8.186640 5.638311 4.822891 47 H 5.827643 9.779006 11.618082 3.482617 8.843536 48 H 4.826864 7.952464 10.154457 3.483842 7.215641 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431475 5.994570 5.374463 22 C 3.902165 4.470805 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535100 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638939 8.275039 6.577949 4.716044 27 C 5.190248 5.836542 7.009392 5.292785 4.106864 28 C 7.333149 7.781359 9.375352 7.636067 5.959615 29 C 6.548327 7.106708 8.274705 6.556259 5.488580 30 C 7.509683 7.990243 9.379751 7.630775 6.286760 31 C 8.881303 9.318956 10.677022 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893359 4.193994 3.011089 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735310 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943571 2.859407 3.756041 6.230387 5.513553 43 H 4.933836 5.327191 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334659 6.777497 8.535794 6.905187 4.843901 46 H 4.534673 5.273686 6.173918 4.508249 3.698185 47 H 8.271241 8.664137 10.352614 8.618349 6.853759 48 H 7.007783 7.566685 8.529091 6.864936 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742691 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408048 4.183945 6.830051 4.136332 4.805895 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712985 1.466531 9.227947 9.081439 25 C 4.524544 4.140085 7.341892 5.119412 4.771204 26 C 9.088654 9.062319 2.503127 10.449565 10.429622 27 C 8.083590 7.493220 2.473752 9.371930 8.858371 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398905 8.655090 3.749946 10.668656 10.007272 30 C 10.423439 9.872586 4.258851 11.734924 11.240856 31 C 11.765847 11.086574 5.685746 13.061304 12.442734 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117499 4.453790 3.623405 5.440114 5.704458 34 H 2.948088 4.201563 4.643207 4.234828 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891040 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348697 4.695156 7.058869 4.013366 5.210068 43 H 7.541531 8.249668 2.209993 8.886756 9.511148 44 H 5.392499 4.653839 8.080497 5.858781 5.166836 45 H 9.207572 9.450943 2.733345 10.575037 10.795986 46 H 7.326643 6.542192 2.658613 8.566862 7.892345 47 H 11.205719 11.074153 4.641507 12.567281 12.451740 48 H 9.739362 8.740281 4.614599 10.950931 10.054595 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761894 8.799298 0.000000 24 C 7.886249 2.532456 9.735847 0.000000 25 C 2.086434 7.654707 5.205133 8.112646 0.000000 26 C 8.909293 3.020020 11.032710 1.398886 9.209008 27 C 8.119578 3.764359 9.686110 1.398585 8.008261 28 C 9.988951 4.399601 12.127848 2.417355 10.085501 29 C 9.289052 4.943648 10.911618 2.417915 8.997879 30 C 10.165415 5.203435 12.077599 2.792527 9.993126 31 C 11.419083 6.606939 13.342017 4.219440 11.104167 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778677 6.088963 4.650577 3.879577 34 H 2.642877 4.400800 5.188586 5.927307 4.126346 35 H 6.314426 4.843176 5.707571 4.821368 6.492532 36 H 5.973649 5.788563 4.300938 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330651 7.509963 38 H 3.744681 5.588627 5.044688 5.591312 3.222823 39 H 4.670518 7.182332 3.363508 7.316373 4.219323 40 H 4.586931 8.499819 2.156208 9.956152 5.816190 41 H 5.638004 9.353354 2.136689 9.739549 5.280779 42 H 1.077129 6.817861 4.894081 8.228460 3.142867 43 H 7.506544 1.076265 9.766449 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723076 1.077017 45 H 9.006369 2.722205 11.278183 2.156294 9.524926 46 H 7.535294 4.024986 8.783377 2.139035 7.321020 47 H 10.824888 5.058449 13.115067 3.397051 10.979409 48 H 9.656261 5.881783 11.060902 3.397835 9.150870 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699335 4.992699 6.805574 6.223942 7.036257 34 H 6.921579 6.437941 8.156831 7.749691 8.526881 35 H 6.170790 4.572766 7.095830 5.753438 6.921192 36 H 7.649783 6.266605 8.689794 7.495032 8.626094 37 H 6.513927 5.464371 7.587815 6.704144 7.674518 38 H 6.889919 5.285910 7.752681 6.363106 7.526821 39 H 8.694267 6.918761 9.574096 7.988489 9.264274 40 H 11.120959 10.205851 12.350383 11.529917 12.542390 41 H 11.113014 9.383745 12.036154 10.452873 11.739904 42 H 9.186273 8.616899 10.345241 9.841769 10.648060 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822302 8.478627 10.597166 9.359929 10.388434 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353764 3.321064 0.000000 34 H 9.896273 2.563569 1.772995 0.000000 35 H 8.156657 3.051466 4.239081 4.683858 0.000000 36 H 9.894956 2.504063 4.717407 4.515154 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698474 4.021747 2.540862 3.480894 3.450641 39 H 10.410063 4.273444 4.487586 4.651953 3.447233 40 H 13.895255 4.515571 6.118432 4.701898 6.463247 41 H 12.877274 5.761164 6.552453 6.205406 5.490126 42 H 11.947964 4.685828 3.632257 2.541239 6.706207 43 H 6.616600 5.156178 4.594620 5.160997 5.901273 44 H 11.411773 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863947 6.895710 6.655759 46 H 4.585743 5.542425 4.546416 5.975030 3.686273 47 H 2.666960 8.938336 7.671297 8.973336 8.122370 48 H 2.667270 8.012599 6.738340 8.308543 5.951018 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208425 6.989268 4.556682 5.338030 4.228553 43 H 6.830613 5.666808 6.563654 8.233916 9.337636 44 H 7.101287 8.264538 3.740181 4.576382 6.584161 45 H 7.984606 6.762866 7.384494 9.194505 11.159273 46 H 5.409917 4.812818 4.422495 5.913453 9.450803 47 H 9.684515 8.516945 8.763533 10.624107 13.250550 48 H 7.715701 7.083216 6.482917 7.969859 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128283 0.000000 43 H 10.392204 7.464396 0.000000 44 H 5.476656 4.155445 9.289782 0.000000 45 H 11.552520 9.163658 2.249089 10.215577 0.000000 46 H 8.370966 8.092443 4.774350 7.763942 4.281442 47 H 13.082164 11.136249 4.693239 11.498782 2.449258 48 H 10.394261 10.294727 6.323541 9.403962 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258709735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860500858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2303 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000733 -0.000003398 -0.000001969 2 9 0.000000381 -0.000003522 -0.000000924 3 9 0.000000236 -0.000000185 -0.000000666 4 8 -0.000000353 0.000001440 0.000000605 5 7 -0.000000822 -0.000001853 0.000003062 6 7 0.000000260 0.000000156 -0.000001495 7 7 -0.000000605 -0.000000178 0.000004044 8 7 -0.000001113 -0.000002453 0.000005497 9 7 -0.000000399 0.000005173 0.000000575 10 6 0.000000065 -0.000000263 0.000000034 11 6 0.000000469 -0.000000722 -0.000001894 12 6 -0.000000268 -0.000001912 0.000001317 13 6 0.000000093 -0.000000290 -0.000000112 14 6 0.000000723 0.000001056 -0.000003240 15 6 0.000000538 -0.000000971 -0.000001799 16 6 0.000000151 -0.000001887 -0.000000667 17 6 -0.000000072 0.000001360 0.000000072 18 6 0.000000255 -0.000000691 -0.000001352 19 6 0.000000413 -0.000001896 -0.000000782 20 6 -0.000000064 0.000001419 -0.000000101 21 6 -0.000000813 -0.000003017 0.000003640 22 6 0.000000443 -0.000002433 -0.000001528 23 6 0.000000047 -0.000000260 -0.000000500 24 6 0.000000261 0.000000627 -0.000000927 25 6 -0.000001310 -0.000000783 0.000005096 26 6 0.000000280 -0.000000028 -0.000000898 27 6 0.000000024 0.000002516 -0.000000619 28 6 0.000000099 0.000001140 -0.000000596 29 6 -0.000000104 0.000003682 -0.000000076 30 6 -0.000000107 0.000003016 -0.000000236 31 6 -0.000000411 0.000004224 0.000000351 32 1 0.000000728 -0.000001938 -0.000002491 33 1 -0.000000319 -0.000001666 0.000001691 34 1 -0.000000001 -0.000003272 0.000000714 35 1 0.000000506 0.000002236 -0.000002651 36 1 0.000000730 0.000001334 -0.000003302 37 1 0.000001039 0.000000741 -0.000004552 38 1 -0.000000518 0.000001450 0.000001915 39 1 -0.000000195 0.000002634 0.000000388 40 1 0.000000446 -0.000003180 -0.000001174 41 1 -0.000000169 0.000002702 0.000000100 42 1 -0.000000442 -0.000004356 0.000002965 43 1 0.000000558 -0.000003423 -0.000001669 44 1 -0.000001520 0.000000429 0.000006264 45 1 0.000000392 -0.000001480 -0.000001319 46 1 -0.000000045 0.000003009 -0.000000453 47 1 0.000000106 0.000000594 -0.000000597 48 1 -0.000000327 0.000005120 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000052 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= -3.96D-11 DEPred=-2.14D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.59410797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.312641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570488 2.601823 2 9 0 -3.556459 -0.945769 1.733653 3 9 0 -6.924670 -0.955662 -1.506401 4 8 0 -0.782368 0.315563 -1.214374 5 7 0 -2.183204 1.986168 0.810111 6 7 0 1.563180 -1.044152 0.236812 7 7 0 -1.974634 2.727577 -0.298766 8 7 0 -3.797000 3.457324 0.804352 9 7 0 8.658716 0.774836 -1.744840 10 6 0 -1.502787 -0.184654 -0.115624 11 6 0 -0.864153 -1.546694 0.272600 12 6 0 -1.375827 0.813213 1.055003 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474235 -0.935801 15 6 0 0.491476 -1.365335 0.888590 16 6 0 -3.929330 -0.768462 0.445783 17 6 0 -3.407582 -0.220026 -1.795905 18 6 0 2.655859 -0.935365 1.065364 19 6 0 -5.260856 -0.963165 0.138683 20 6 0 -4.734907 -0.405252 -2.157416 21 6 0 -3.278586 2.424582 1.443639 22 6 0 2.396179 -1.184045 2.385800 23 6 0 -5.638399 -0.773938 -1.178614 24 6 0 3.952390 -0.572936 0.483672 25 6 0 -2.967429 3.596912 -0.254016 26 6 0 5.120586 -0.540737 1.252546 27 6 0 4.028800 -0.250312 -0.875045 28 6 0 6.331272 -0.193757 0.685550 29 6 0 5.234926 0.097345 -1.453372 30 6 0 6.394928 0.127945 -0.674336 31 6 0 7.643820 0.485015 -1.264975 32 1 0 -1.519380 -1.987155 1.024909 33 1 0 -0.332481 1.112534 1.137398 34 1 0 -1.699299 0.378646 1.995727 35 1 0 -0.097706 -2.051109 -1.674387 36 1 0 -1.754205 -2.608764 -1.389379 37 1 0 -0.395081 -3.448606 -0.632409 38 1 0 -1.020624 1.253178 -1.304457 39 1 0 -2.679140 0.062841 -2.540881 40 1 0 -5.972219 -1.247842 0.898213 41 1 0 -5.068738 -0.268227 -3.174907 42 1 0 -3.647000 1.972224 2.349095 43 1 0 3.070683 -1.162152 3.224197 44 1 0 -3.088531 4.355636 -1.008759 45 1 0 5.089014 -0.794031 2.302686 46 1 0 3.126125 -0.275724 -1.466820 47 1 0 7.228942 -0.172621 1.286116 48 1 0 5.285632 0.346028 -2.503509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522094 4.239977 6.279264 0.000000 5 N 4.942329 3.366752 6.041696 2.975198 0.000000 6 N 2.557715 5.334878 8.665461 3.075120 4.852515 7 N 5.854566 4.486242 6.287089 2.842120 1.350110 8 N 7.009099 4.506516 5.881865 4.799367 2.183729 9 N 9.329630 12.816821 15.680988 9.467122 11.204567 10 C 3.788353 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544989 2.882662 6.362339 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823167 14 C 3.953966 4.148027 6.361328 2.803685 4.993015 15 C 1.743805 4.156435 7.804040 2.978347 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196502 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248169 9.919724 4.310850 5.658360 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786235 3.394199 5.781238 4.212375 1.339189 22 C 1.710787 5.992994 10.103445 5.031226 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621304 11.064236 5.107908 6.655907 25 C 6.973527 4.993369 6.160694 4.057589 2.083716 26 C 4.694501 8.699806 12.364147 6.454751 7.741210 27 C 4.962213 8.051405 10.994299 4.856201 6.813999 28 C 6.065376 9.971523 13.457531 7.380582 8.789987 29 C 6.276755 9.409233 12.205220 6.025990 7.982459 30 C 6.749416 10.294726 13.389482 7.200029 8.901737 31 C 8.172472 11.682686 14.641541 8.428043 10.155286 32 H 2.789563 2.395098 6.057117 3.295464 4.034117 33 H 3.240563 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979909 6.916333 2.506294 5.178962 36 H 4.821524 3.970769 5.429562 3.086548 5.112260 37 H 3.909519 4.675121 7.043732 3.828529 5.900425 38 H 5.132722 4.527244 6.306942 0.971598 2.521956 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749471 5.411929 42 H 5.647358 2.983563 5.846407 4.863019 2.123997 43 H 2.443170 6.796143 11.060211 6.060574 6.583545 44 H 7.927232 5.987043 6.570654 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933544 7.927322 46 H 4.889414 7.439686 10.073845 3.961018 6.203994 47 H 6.763422 10.822334 14.447699 8.406655 9.668269 48 H 7.096962 9.889634 12.319906 6.203501 8.333886 6 7 8 9 10 6 N 0.000000 7 N 5.198934 0.000000 8 N 7.022601 2.251759 0.000000 9 N 7.588300 10.907450 12.993806 0.000000 10 C 3.203608 2.955887 4.401565 10.335914 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571696 2.419927 3.593915 10.417901 1.543447 13 C 4.634504 3.282764 4.147001 11.753361 1.526402 14 C 2.980102 5.376521 6.881284 10.009039 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503394 4.074000 4.243035 12.870101 2.558148 17 C 5.433194 3.603210 4.520607 12.107349 2.540244 18 C 1.375602 6.059658 7.810457 6.845168 4.387783 19 C 6.825222 4.961067 4.703903 14.153544 3.846275 20 C 6.768044 4.570372 4.956937 13.451838 3.829383 21 C 6.077109 2.197288 1.320604 12.465442 3.520352 22 C 2.309027 6.450712 7.899288 7.753630 4.738970 23 C 7.344331 5.143726 5.022597 14.391901 4.310510 24 C 2.447715 6.828998 8.740645 5.378872 5.501716 25 C 6.504368 1.320374 1.351967 12.056281 4.057656 26 C 3.733668 7.964332 9.783083 4.820105 6.772574 27 C 2.818810 6.726153 8.821002 4.821162 5.583859 28 C 4.864076 8.859522 10.766912 3.501709 7.874925 29 C 4.200173 7.760733 9.897598 3.502326 6.875017 30 C 5.054680 8.772041 10.823432 2.586346 7.923622 31 C 6.447317 9.923572 12.000379 1.159432 9.242828 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009300 2.714331 4.196647 9.447908 2.149972 34 H 3.970127 3.295145 3.911263 11.019858 2.194021 35 H 2.724919 5.315170 7.083203 9.201405 2.808496 36 H 4.012175 5.451106 6.766306 10.954635 2.749904 37 H 3.220517 6.383693 7.831296 10.052174 3.485320 38 H 3.785403 2.023709 4.124754 9.701153 1.926958 39 H 5.190211 3.553058 4.895172 11.388047 2.706831 40 H 7.567111 5.763453 5.184493 15.004706 4.704684 41 H 7.498282 5.178852 5.597459 13.841101 4.699171 42 H 6.380144 3.221573 2.148080 13.024004 3.914666 43 H 3.348277 7.279869 8.623241 7.724595 5.746872 44 H 7.235163 2.096529 2.143890 12.302917 4.891474 45 H 4.094130 8.310499 9.963948 5.620194 7.047794 46 H 2.436317 6.033399 8.186790 5.638310 4.822950 47 H 5.827646 9.778998 11.618089 3.482617 8.843534 48 H 4.826863 7.952618 10.154620 3.483841 7.215695 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844040 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394557 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814932 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470804 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535136 6.990659 5.288238 3.573483 25 C 5.581914 3.463481 3.999212 6.491244 6.155767 26 C 6.147304 6.638945 8.275038 6.577955 4.716045 27 C 5.190248 5.836623 7.009421 5.292750 4.106865 28 C 7.333151 7.781379 9.375357 7.636067 5.959617 29 C 6.548328 7.106790 8.274735 6.556225 5.488582 30 C 7.509684 7.990297 9.379770 7.630757 6.286761 31 C 8.881305 9.319015 10.677043 8.928583 7.695301 32 H 1.090549 2.804207 2.630066 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623098 34 H 2.715432 1.085561 2.893357 4.193993 3.011099 35 H 2.152355 4.157825 3.520288 1.086954 2.717770 36 H 2.163876 4.222334 2.680972 1.088709 3.431959 37 H 2.157855 4.687465 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897700 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647352 6.464770 41 H 5.585545 5.718325 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756026 6.230376 5.513561 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777471 8.535783 6.905209 4.843904 46 H 4.534673 5.273799 6.173961 4.508193 3.698186 47 H 8.271244 8.664141 10.352612 8.618357 6.853760 48 H 7.007784 7.566790 8.529133 6.864889 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616378 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183926 6.830079 4.136319 4.805874 22 C 6.629362 7.218007 1.368512 7.983014 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884236 7.712990 1.466531 9.227958 9.081442 25 C 4.524540 4.140069 7.341912 5.119406 4.771187 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083619 7.493241 2.473753 9.371953 8.858387 28 C 10.279481 10.050053 3.768673 11.630498 11.427488 29 C 9.398935 8.655113 3.749947 10.668681 10.007289 30 C 10.423460 9.872598 4.258852 11.734940 11.240865 31 C 11.765870 11.086588 5.685746 13.061322 12.442744 32 H 2.761966 3.826884 4.305870 3.979020 4.792621 33 H 4.117499 4.453788 3.623432 5.440114 5.704456 34 H 2.948088 4.201560 4.643232 4.234827 5.203653 35 H 4.563074 3.784562 4.041440 5.579334 4.944269 36 H 3.389056 2.933426 5.317395 4.164082 3.785489 37 H 4.564710 4.566465 4.301982 5.517949 5.515590 38 H 3.951068 2.847704 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348681 4.695136 7.058900 4.013347 5.210045 43 H 7.541536 8.249663 2.209994 8.886762 9.511146 44 H 5.392496 4.653824 8.080514 5.858776 5.166819 45 H 9.207566 9.450929 2.733346 10.575033 10.795975 46 H 7.326683 6.542226 2.658615 8.566894 7.892371 47 H 11.205722 11.074147 4.641508 12.567283 12.451734 48 H 9.739401 8.740314 4.614600 10.950962 10.054621 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761876 8.799300 0.000000 24 C 7.886297 2.532457 9.735854 0.000000 25 C 2.086434 7.654702 5.205121 8.112689 0.000000 26 C 8.909306 3.020017 11.032710 1.398887 9.209009 27 C 8.119682 3.764362 9.686128 1.398585 8.008372 28 C 9.988982 4.399599 12.127850 2.417356 10.085523 29 C 9.289165 4.943650 10.911637 2.417915 8.998002 30 C 10.165492 5.203435 12.077610 2.792527 9.993204 31 C 11.419171 6.606940 13.342030 4.219441 11.104258 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650623 3.879576 34 H 2.642878 4.400807 5.188584 5.927344 4.126345 35 H 6.314420 4.843178 5.707561 4.821358 6.492527 36 H 5.973634 5.788565 4.300928 6.341778 6.424280 37 H 6.864322 4.693501 5.911394 5.330630 7.509958 38 H 3.744678 5.588612 5.044689 5.591330 3.222819 39 H 4.670499 7.182324 3.363508 7.316375 4.219303 40 H 4.586921 8.499827 2.156208 9.956164 5.816187 41 H 5.637981 9.353351 2.136689 9.739549 5.280758 42 H 1.077129 6.817873 4.894058 8.228510 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438332 44 H 3.127194 8.502537 5.730899 8.723116 1.077017 45 H 9.006340 2.722201 11.278176 2.156295 9.524882 46 H 7.535433 4.024990 8.783403 2.139035 7.321175 47 H 10.824898 5.058446 13.115065 3.397051 10.979406 48 H 9.656407 5.881786 11.060928 3.397835 9.151037 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699343 4.992799 6.805598 6.224043 7.036322 34 H 6.921590 6.438014 8.156854 7.749766 8.526933 35 H 6.170796 4.572730 7.095831 5.753404 6.921176 36 H 7.649788 6.266576 8.689794 7.495002 8.626078 37 H 6.513934 5.464309 7.587812 6.704082 7.674483 38 H 6.889909 5.285977 7.752684 6.363177 7.526859 39 H 8.694258 6.918781 9.574091 7.988511 9.264283 40 H 11.120965 10.205874 12.350393 11.529942 12.542409 41 H 11.113007 9.383756 12.036150 10.452885 11.739909 42 H 9.186292 8.616997 10.345277 9.841876 10.648137 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822300 8.478740 10.597186 9.360057 10.388514 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353834 3.321062 0.000000 34 H 9.896330 2.563567 1.772995 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894938 2.504062 4.717410 4.515150 1.770931 37 H 8.972036 2.479231 4.892865 4.822441 1.768374 38 H 8.698518 4.021748 2.540861 3.480893 3.450644 39 H 10.410075 4.273451 4.487583 4.651950 3.447231 40 H 13.895275 4.515574 6.118433 4.701898 6.463235 41 H 12.877280 5.761173 6.552450 6.205402 5.490118 42 H 11.948050 4.685821 3.632260 2.541240 6.706199 43 H 6.616601 5.156179 4.594612 5.161001 5.901276 44 H 11.411867 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863915 6.895693 6.655781 46 H 4.585742 5.542420 4.546556 5.975127 3.686212 47 H 2.666960 8.938338 7.671301 8.973345 8.122380 48 H 2.667270 8.012594 6.738466 8.308637 5.950969 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052693 4.603200 2.386698 0.000000 40 H 4.987668 6.187942 5.968680 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208407 6.989258 4.556678 5.338011 4.228537 43 H 6.830616 5.666816 6.563636 8.233906 9.337645 44 H 7.101280 8.264533 3.740177 4.576362 6.584160 45 H 7.984626 6.762902 7.384458 9.194487 11.159272 46 H 5.409870 4.812724 4.422604 5.913488 9.450833 47 H 9.684523 8.516956 8.763521 10.624097 13.250555 48 H 7.715658 7.083132 6.483017 7.969893 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128259 0.000000 43 H 10.392200 7.464408 0.000000 44 H 5.476635 4.155445 9.289770 0.000000 45 H 11.552507 9.163638 2.249079 10.215527 0.000000 46 H 8.370986 8.092570 4.774356 7.764101 4.281443 47 H 13.082155 11.136265 4.693234 11.498774 2.449256 48 H 10.394281 10.294862 6.323545 9.404140 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898410 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249460301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851251312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000003250 -0.000002168 2 9 0.000000415 -0.000003553 -0.000000892 3 9 0.000000108 -0.000000206 -0.000000705 4 8 -0.000000082 0.000001370 0.000000644 5 7 -0.000000418 -0.000001796 0.000002964 6 7 0.000000391 0.000000207 -0.000001308 7 7 -0.000001290 -0.000000301 0.000003976 8 7 -0.000001093 -0.000002232 0.000004772 9 7 -0.000000419 0.000005240 0.000000606 10 6 -0.000000029 -0.000000411 -0.000000054 11 6 0.000000512 -0.000000593 -0.000001950 12 6 -0.000000175 -0.000001883 0.000001381 13 6 0.000000031 -0.000000318 -0.000000282 14 6 0.000000691 0.000000997 -0.000003155 15 6 0.000000411 -0.000001156 -0.000001737 16 6 0.000000348 -0.000001902 -0.000000612 17 6 -0.000000103 0.000001334 0.000000079 18 6 0.000000440 -0.000000502 -0.000001311 19 6 0.000000165 -0.000001919 -0.000000844 20 6 -0.000000042 0.000001400 -0.000000068 21 6 -0.000000623 -0.000003082 0.000003741 22 6 0.000000602 -0.000002555 -0.000001781 23 6 0.000000230 -0.000000189 -0.000000552 24 6 0.000000114 0.000000615 -0.000000925 25 6 -0.000001127 -0.000000451 0.000005460 26 6 0.000000181 -0.000000077 -0.000001032 27 6 -0.000000051 0.000002497 -0.000000353 28 6 0.000000058 0.000001096 -0.000000548 29 6 -0.000000233 0.000003702 -0.000000122 30 6 -0.000000140 0.000002987 -0.000000035 31 6 -0.000000134 0.000004216 0.000000169 32 1 0.000000644 -0.000001866 -0.000002466 33 1 -0.000000310 -0.000001675 0.000001678 34 1 -0.000000030 -0.000003311 0.000000838 35 1 0.000000530 0.000002282 -0.000002682 36 1 0.000000708 0.000001322 -0.000003326 37 1 0.000001053 0.000000727 -0.000004568 38 1 -0.000000547 0.000001453 0.000001936 39 1 -0.000000269 0.000002574 0.000000436 40 1 0.000000428 -0.000003178 -0.000001131 41 1 -0.000000167 0.000002688 0.000000153 42 1 -0.000000579 -0.000004465 0.000003231 43 1 0.000000588 -0.000003419 -0.000001674 44 1 -0.000001523 0.000000315 0.000006381 45 1 0.000000384 -0.000001523 -0.000001299 46 1 -0.000000046 0.000003038 -0.000000468 47 1 0.000000124 0.000000582 -0.000000620 48 1 -0.000000315 0.000005176 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000054 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= -1.77D-11 DEPred=-2.31D-11 R= 7.67D-01 Trust test= 7.67D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.89797341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 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2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00001 -0.00001 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00001 0.00001 -1.01275 D11 1.06231 0.00000 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-0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.431723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743665 -1.570529 2.601824 2 9 0 -3.556452 -0.945736 1.733665 3 9 0 -6.924681 -0.955649 -1.506370 4 8 0 -0.782365 0.315523 -1.214396 5 7 0 -2.183171 1.986170 0.810078 6 7 0 1.563171 -1.044162 0.236819 7 7 0 -1.974605 2.727560 -0.298814 8 7 0 -3.796943 3.457352 0.804320 9 7 0 8.658685 0.774924 -1.744819 10 6 0 -1.502783 -0.184672 -0.115635 11 6 0 -0.864161 -1.546712 0.272604 12 6 0 -1.375806 0.813209 1.054979 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773680 -2.474268 -0.935786 15 6 0 0.491469 -1.365356 0.888594 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407587 -0.220055 -1.795906 18 6 0 2.655851 -0.935382 1.065370 19 6 0 -5.260859 -0.963141 0.138706 20 6 0 -4.734916 -0.405273 -2.157406 21 6 0 -3.278537 2.424611 1.443614 22 6 0 2.396175 -1.184082 2.385803 23 6 0 -5.638407 -0.773932 -1.178593 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967384 3.596913 -0.254060 26 6 0 5.120587 -0.540805 1.252537 27 6 0 4.028769 -0.250224 -0.875017 28 6 0 6.331268 -0.193803 0.685545 29 6 0 5.234890 0.097455 -1.453340 30 6 0 6.394906 0.127989 -0.674321 31 6 0 7.643792 0.485082 -1.264957 32 1 0 -1.519392 -1.987159 1.024918 33 1 0 -0.332455 1.112519 1.137362 34 1 0 -1.699276 0.378658 1.995710 35 1 0 -0.097715 -2.051155 -1.674376 36 1 0 -1.754219 -2.608794 -1.389364 37 1 0 -0.395103 -3.448638 -0.632382 38 1 0 -1.020615 1.253139 -1.304491 39 1 0 -2.679147 0.062792 -2.540891 40 1 0 -5.972220 -1.247797 0.898244 41 1 0 -5.068752 -0.268263 -3.174898 42 1 0 -3.646947 1.972271 2.349081 43 1 0 3.070680 -1.162193 3.224200 44 1 0 -3.088484 4.355629 -1.008812 45 1 0 5.089028 -0.794174 2.302660 46 1 0 3.126084 -0.275585 -1.466778 47 1 0 7.228948 -0.172721 1.286096 48 1 0 5.285583 0.346208 -2.503461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431148 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522112 4.239976 6.279266 0.000000 5 N 4.942351 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334864 8.665459 3.075111 4.852486 7 N 5.854593 4.486237 6.287088 2.842120 1.350110 8 N 7.009118 4.506518 5.881888 4.799373 2.183729 9 N 9.329629 12.816789 15.680977 9.467091 11.204483 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969670 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803682 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248154 9.919721 4.310850 5.658337 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786252 3.394202 5.781257 4.212380 1.339189 22 C 1.710787 5.992984 10.103442 5.031238 5.788248 23 C 7.460360 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621284 11.064231 5.107898 6.655864 25 C 6.973552 4.993367 6.160707 4.057594 2.083716 26 C 4.694502 8.699796 12.364148 6.454758 7.741204 27 C 4.962210 8.051368 10.994285 4.856157 6.813897 28 C 6.065377 9.971507 13.457529 7.380580 8.789963 29 C 6.276753 9.409195 12.205205 6.025944 7.982351 30 C 6.749415 10.294698 13.389473 7.200005 8.901667 31 C 8.172471 11.682656 14.641531 8.428015 10.155207 32 H 2.789560 2.395099 6.057110 3.295463 4.034118 33 H 3.240592 3.871195 7.397572 2.523566 2.072566 34 H 3.183499 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979916 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909499 4.675129 7.043738 3.828527 5.900426 38 H 5.132746 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936098 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411939 42 H 5.647370 2.983570 5.846431 4.863024 2.123997 43 H 2.443171 6.796133 11.060208 6.060588 6.583549 44 H 7.927258 5.987040 6.570666 4.656491 3.121264 45 H 4.424297 8.665509 12.604126 6.933568 7.927357 46 H 4.889409 7.439639 10.073824 3.960944 6.203853 47 H 6.763424 10.822325 14.447701 8.406663 9.668267 48 H 7.096960 9.889588 12.319885 6.203436 8.333744 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907363 12.993698 0.000000 10 C 3.203595 2.955887 4.401571 10.335884 0.000000 11 C 2.479068 4.452977 5.824482 10.007226 1.553615 12 C 3.571666 2.419928 3.593915 10.417837 1.543447 13 C 4.634497 3.282763 4.147015 11.753338 1.526402 14 C 2.980114 5.376520 6.881294 10.009060 2.538993 15 C 1.294806 4.923761 6.454154 8.844155 2.525774 16 C 5.503385 4.073997 4.243046 12.870076 2.558148 17 C 5.433191 3.603214 4.520629 12.107333 2.540244 18 C 1.375602 6.059642 7.810430 6.845168 4.387776 19 C 6.825216 4.961064 4.703918 14.153523 3.846275 20 C 6.768042 4.570375 4.956964 13.451826 3.829383 21 C 6.077078 2.197288 1.320604 12.465345 3.520358 22 C 2.309027 6.450722 7.899285 7.753629 4.738975 23 C 7.344328 5.143725 5.022619 14.391887 4.310510 24 C 2.447714 6.828960 8.740596 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056179 4.057660 26 C 3.733666 7.964336 9.783072 4.820106 6.772574 27 C 2.818810 6.726046 8.820888 4.821162 5.583818 28 C 4.864074 8.859506 10.766880 3.501709 7.874918 29 C 4.200172 7.760618 9.897472 3.502327 6.874976 30 C 5.054678 8.771972 10.823346 2.586346 7.923596 31 C 6.447315 9.923492 12.000280 1.159432 9.242800 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009261 2.714334 4.196646 9.447832 2.149971 34 H 3.970098 3.295146 3.911263 11.019797 2.194021 35 H 2.724930 5.315168 7.083211 9.201425 2.808496 36 H 4.012184 5.451105 6.766321 10.954654 2.749904 37 H 3.220536 6.383692 7.831305 10.052217 3.485320 38 H 3.785390 2.023709 4.124759 9.701104 1.926957 39 H 5.190210 3.553066 4.895196 11.388033 2.706832 40 H 7.567104 5.763449 5.184504 15.004684 4.704684 41 H 7.498282 5.178857 5.597489 13.841094 4.699171 42 H 6.380113 3.221573 2.148081 13.023909 3.914673 43 H 3.348277 7.279883 8.623239 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302810 4.891477 45 H 4.094126 8.310547 9.963984 5.620195 7.047810 46 H 2.436318 6.033245 8.186636 5.638311 4.822889 47 H 5.827643 9.779006 11.618082 3.482617 8.843536 48 H 4.826864 7.952461 10.154453 3.483842 7.215640 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844049 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394535 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431476 5.994570 5.374463 22 C 3.902165 4.470805 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535099 6.990648 5.288249 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155765 26 C 6.147302 6.638938 8.275039 6.577949 4.716044 27 C 5.190248 5.836540 7.009391 5.292786 4.106864 28 C 7.333149 7.781358 9.375352 7.636067 5.959615 29 C 6.548327 7.106706 8.274704 6.556259 5.488580 30 C 7.509683 7.990242 9.379751 7.630775 6.286760 31 C 8.881303 9.318955 10.677021 8.928603 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715430 1.085561 2.893359 4.193994 3.011089 35 H 2.152355 4.157821 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753729 3.735310 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464765 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943571 2.859407 3.756042 6.230387 5.513553 43 H 4.933836 5.327191 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211876 7.010413 45 H 6.334658 6.777497 8.535794 6.905186 4.843901 46 H 4.534673 5.273684 6.173917 4.508250 3.698185 47 H 8.271241 8.664137 10.352614 8.618349 6.853759 48 H 7.007783 7.566682 8.529090 6.864937 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742691 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408048 4.183945 6.830050 4.136333 4.805895 22 C 6.629357 7.218011 1.368512 7.983008 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884222 7.712985 1.466531 9.227947 9.081439 25 C 4.524544 4.140086 7.341891 5.119412 4.771204 26 C 9.088654 9.062320 2.503127 10.449565 10.429622 27 C 8.083589 7.493220 2.473752 9.371930 8.858371 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398904 8.655090 3.749946 10.668656 10.007271 30 C 10.423439 9.872586 4.258851 11.734923 11.240856 31 C 11.765846 11.086574 5.685746 13.061303 12.442734 32 H 2.761963 3.826877 4.305871 3.979015 4.792613 33 H 4.117499 4.453790 3.623404 5.440114 5.704459 34 H 2.948088 4.201564 4.643206 4.234828 5.203656 35 H 4.563083 3.784568 4.041445 5.579346 4.944278 36 H 3.389069 2.933425 5.317400 4.164097 3.785492 37 H 4.564718 4.566465 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348697 4.695157 7.058868 4.013367 5.210069 43 H 7.541531 8.249668 2.209993 8.886756 9.511148 44 H 5.392499 4.653840 8.080496 5.858781 5.166836 45 H 9.207572 9.450943 2.733345 10.575037 10.795986 46 H 7.326642 6.542191 2.658613 8.566862 7.892345 47 H 11.205719 11.074153 4.641507 12.567281 12.451740 48 H 9.739361 8.740280 4.614599 10.950930 10.054595 21 22 23 24 25 21 C 0.000000 22 C 6.790636 0.000000 23 C 4.761894 8.799298 0.000000 24 C 7.886247 2.532456 9.735847 0.000000 25 C 2.086434 7.654707 5.205134 8.112645 0.000000 26 C 8.909292 3.020020 11.032710 1.398886 9.209007 27 C 8.119576 3.764359 9.686110 1.398585 8.008258 28 C 9.988949 4.399601 12.127848 2.417355 10.085500 29 C 9.289049 4.943648 10.911618 2.417915 8.997876 30 C 10.165413 5.203435 12.077598 2.792527 9.993124 31 C 11.419081 6.606939 13.342017 4.219440 11.104164 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778677 6.088963 4.650576 3.879577 34 H 2.642877 4.400800 5.188586 5.927306 4.126346 35 H 6.314426 4.843176 5.707572 4.821368 6.492532 36 H 5.973649 5.788563 4.300938 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330652 7.509963 38 H 3.744681 5.588628 5.044688 5.591312 3.222823 39 H 4.670518 7.182332 3.363508 7.316373 4.219323 40 H 4.586931 8.499819 2.156208 9.956151 5.816190 41 H 5.638004 9.353355 2.136689 9.739549 5.280779 42 H 1.077129 6.817861 4.894081 8.228459 3.142867 43 H 7.506544 1.076265 9.766449 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723075 1.077017 45 H 9.006369 2.722205 11.278183 2.156294 9.524927 46 H 7.535291 4.024986 8.783377 2.139035 7.321016 47 H 10.824888 5.058449 13.115067 3.397051 10.979409 48 H 9.656258 5.881783 11.060902 3.397835 9.150866 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699335 4.992696 6.805573 6.223940 7.036255 34 H 6.921578 6.437939 8.156830 7.749689 8.526879 35 H 6.170790 4.572767 7.095830 5.753439 6.921192 36 H 7.649783 6.266606 8.689794 7.495033 8.626094 37 H 6.513927 5.464372 7.587816 6.704146 7.674519 38 H 6.889919 5.285908 7.752681 6.363105 7.526820 39 H 8.694267 6.918761 9.574096 7.988489 9.264274 40 H 11.120959 10.205850 12.350383 11.529916 12.542390 41 H 11.113014 9.383745 12.036154 10.452873 11.739904 42 H 9.186272 8.616896 10.345240 9.841766 10.648058 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822302 8.478625 10.597165 9.359926 10.388432 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353762 3.321064 0.000000 34 H 9.896272 2.563569 1.772995 0.000000 35 H 8.156657 3.051466 4.239081 4.683858 0.000000 36 H 9.894956 2.504063 4.717407 4.515155 1.770931 37 H 8.972076 2.479232 4.892860 4.822441 1.768374 38 H 8.698473 4.021747 2.540862 3.480894 3.450641 39 H 10.410063 4.273444 4.487587 4.651954 3.447233 40 H 13.895255 4.515571 6.118432 4.701898 6.463248 41 H 12.877274 5.761164 6.552453 6.205406 5.490126 42 H 11.947962 4.685828 3.632257 2.541239 6.706207 43 H 6.616600 5.156178 4.594621 5.160996 5.901273 44 H 11.411770 6.843177 4.766500 5.174297 7.101730 45 H 4.570690 6.835719 5.863948 6.895710 6.655758 46 H 4.585743 5.542425 4.546413 5.975027 3.686275 47 H 2.666960 8.938336 7.671297 8.973336 8.122370 48 H 2.667270 8.012599 6.738336 8.308540 5.951019 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987685 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208426 6.989268 4.556682 5.338031 4.228553 43 H 6.830613 5.666808 6.563654 8.233916 9.337635 44 H 7.101287 8.264538 3.740181 4.576382 6.584161 45 H 7.984605 6.762865 7.384495 9.194505 11.159273 46 H 5.409918 4.812820 4.422493 5.913453 9.450802 47 H 9.684515 8.516945 8.763533 10.624107 13.250549 48 H 7.715702 7.083218 6.482915 7.969859 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128284 0.000000 43 H 10.392204 7.464396 0.000000 44 H 5.476657 4.155445 9.289782 0.000000 45 H 11.552520 9.163658 2.249089 10.215578 0.000000 46 H 8.370965 8.092439 4.774349 7.763938 4.281442 47 H 13.082164 11.136248 4.693239 11.498781 2.449258 48 H 10.394260 10.294723 6.323541 9.403958 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258944065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860735192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1453 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2466 978. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000738 -0.000003406 -0.000001963 2 9 0.000000380 -0.000003521 -0.000000926 3 9 0.000000239 -0.000000184 -0.000000664 4 8 -0.000000363 0.000001440 0.000000603 5 7 -0.000000837 -0.000001854 0.000003064 6 7 0.000000257 0.000000153 -0.000001501 7 7 -0.000000578 -0.000000169 0.000004052 8 7 -0.000001108 -0.000002455 0.000005525 9 7 -0.000000398 0.000005171 0.000000574 10 6 0.000000069 -0.000000257 0.000000036 11 6 0.000000468 -0.000000727 -0.000001893 12 6 -0.000000273 -0.000001912 0.000001314 13 6 0.000000095 -0.000000290 -0.000000108 14 6 0.000000725 0.000001057 -0.000003243 15 6 0.000000541 -0.000000962 -0.000001799 16 6 0.000000149 -0.000001886 -0.000000666 17 6 -0.000000070 0.000001360 0.000000072 18 6 0.000000251 -0.000000698 -0.000001355 19 6 0.000000420 -0.000001895 -0.000000779 20 6 -0.000000063 0.000001420 -0.000000103 21 6 -0.000000821 -0.000003016 0.000003634 22 6 0.000000437 -0.000002426 -0.000001521 23 6 0.000000041 -0.000000263 -0.000000500 24 6 0.000000266 0.000000627 -0.000000927 25 6 -0.000001323 -0.000000802 0.000005079 26 6 0.000000282 -0.000000027 -0.000000895 27 6 0.000000027 0.000002517 -0.000000626 28 6 0.000000100 0.000001141 -0.000000597 29 6 -0.000000102 0.000003682 -0.000000075 30 6 -0.000000107 0.000003017 -0.000000241 31 6 -0.000000420 0.000004223 0.000000357 32 1 0.000000730 -0.000001940 -0.000002491 33 1 -0.000000319 -0.000001667 0.000001692 34 1 -0.000000001 -0.000003270 0.000000711 35 1 0.000000505 0.000002234 -0.000002650 36 1 0.000000731 0.000001335 -0.000003301 37 1 0.000001039 0.000000741 -0.000004552 38 1 -0.000000518 0.000001449 0.000001915 39 1 -0.000000193 0.000002637 0.000000387 40 1 0.000000446 -0.000003181 -0.000001175 41 1 -0.000000169 0.000002703 0.000000098 42 1 -0.000000437 -0.000004353 0.000002956 43 1 0.000000558 -0.000003423 -0.000001668 44 1 -0.000001520 0.000000432 0.000006261 45 1 0.000000393 -0.000001479 -0.000001319 46 1 -0.000000045 0.000003009 -0.000000453 47 1 0.000000105 0.000000595 -0.000000596 48 1 -0.000000327 0.000005118 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000055 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= 4.05D-11 DEPred=-2.43D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.25434695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.608515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570486 2.601823 2 9 0 -3.556459 -0.945770 1.733653 3 9 0 -6.924669 -0.955663 -1.506402 4 8 0 -0.782368 0.315564 -1.214373 5 7 0 -2.183205 1.986168 0.810113 6 7 0 1.563180 -1.044152 0.236812 7 7 0 -1.974635 2.727577 -0.298765 8 7 0 -3.797002 3.457323 0.804354 9 7 0 8.658717 0.774833 -1.744841 10 6 0 -1.502787 -0.184654 -0.115624 11 6 0 -0.864153 -1.546693 0.272599 12 6 0 -1.375828 0.813214 1.055004 13 6 0 -2.968340 -0.395534 -0.486549 14 6 0 -0.773666 -2.474234 -0.935801 15 6 0 0.491477 -1.365334 0.888590 16 6 0 -3.929330 -0.768463 0.445782 17 6 0 -3.407581 -0.220025 -1.795905 18 6 0 2.655859 -0.935365 1.065364 19 6 0 -5.260856 -0.963166 0.138683 20 6 0 -4.734906 -0.405251 -2.157416 21 6 0 -3.278588 2.424581 1.443640 22 6 0 2.396179 -1.184044 2.385800 23 6 0 -5.638399 -0.773938 -1.178615 24 6 0 3.952391 -0.572936 0.483672 25 6 0 -2.967430 3.596912 -0.254014 26 6 0 5.120586 -0.540734 1.252546 27 6 0 4.028801 -0.250315 -0.875046 28 6 0 6.331272 -0.193755 0.685551 29 6 0 5.234927 0.097341 -1.453373 30 6 0 6.394929 0.127943 -0.674336 31 6 0 7.643821 0.485012 -1.264976 32 1 0 -1.519379 -1.987155 1.024908 33 1 0 -0.332482 1.112535 1.137399 34 1 0 -1.699299 0.378646 1.995727 35 1 0 -0.097705 -2.051108 -1.674388 36 1 0 -1.754204 -2.608763 -1.389380 37 1 0 -0.395080 -3.448604 -0.632410 38 1 0 -1.020624 1.253179 -1.304455 39 1 0 -2.679140 0.062843 -2.540881 40 1 0 -5.972218 -1.247843 0.898212 41 1 0 -5.068738 -0.268226 -3.174907 42 1 0 -3.647002 1.972222 2.349095 43 1 0 3.070683 -1.162151 3.224197 44 1 0 -3.088533 4.355637 -1.008757 45 1 0 5.089013 -0.794026 2.302687 46 1 0 3.126126 -0.275729 -1.466822 47 1 0 7.228941 -0.172618 1.286116 48 1 0 5.285634 0.346021 -2.503511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522093 4.239977 6.279264 0.000000 5 N 4.942328 3.366752 6.041696 2.975198 0.000000 6 N 2.557715 5.334878 8.665461 3.075120 4.852517 7 N 5.854566 4.486242 6.287089 2.842120 1.350110 8 N 7.009098 4.506516 5.881865 4.799367 2.183729 9 N 9.329630 12.816822 15.680989 9.467123 11.204570 10 C 3.788353 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544988 2.882662 6.362339 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823167 14 C 3.953967 4.148027 6.361327 2.803685 4.993015 15 C 1.743805 4.156435 7.804040 2.978347 4.288665 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196502 3.606473 3.604841 2.741675 3.627356 18 C 2.533882 6.248170 9.919724 4.310850 5.658361 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786234 3.394199 5.781237 4.212374 1.339189 22 C 1.710787 5.992994 10.103445 5.031225 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621305 11.064236 5.107909 6.655908 25 C 6.973526 4.993369 6.160694 4.057589 2.083716 26 C 4.694501 8.699807 12.364147 6.454750 7.741211 27 C 4.962213 8.051406 10.994300 4.856203 6.814002 28 C 6.065376 9.971523 13.457531 7.380582 8.789988 29 C 6.276755 9.409234 12.205220 6.025992 7.982463 30 C 6.749416 10.294727 13.389482 7.200030 8.901739 31 C 8.172472 11.682687 14.641541 8.428044 10.155289 32 H 2.789563 2.395098 6.057117 3.295464 4.034116 33 H 3.240562 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979909 6.916333 2.506294 5.178962 36 H 4.821524 3.970769 5.429562 3.086548 5.112260 37 H 3.909519 4.675120 7.043731 3.828529 5.900425 38 H 5.132722 4.527244 6.306942 0.971598 2.521956 39 H 6.389898 4.478686 4.486872 2.328354 3.895419 40 H 6.936104 2.573927 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749470 5.411929 42 H 5.647358 2.983563 5.846407 4.863018 2.123997 43 H 2.443170 6.796143 11.060211 6.060574 6.583544 44 H 7.927231 5.987043 6.570654 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933543 7.927321 46 H 4.889414 7.439687 10.073846 3.961021 6.203999 47 H 6.763422 10.822334 14.447699 8.406655 9.668269 48 H 7.096963 9.889636 12.319907 6.203503 8.333891 6 7 8 9 10 6 N 0.000000 7 N 5.198935 0.000000 8 N 7.022602 2.251759 0.000000 9 N 7.588300 10.907453 12.993810 0.000000 10 C 3.203608 2.955887 4.401565 10.335915 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571697 2.419927 3.593915 10.417903 1.543447 13 C 4.634505 3.282764 4.147001 11.753362 1.526402 14 C 2.980102 5.376522 6.881284 10.009038 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503394 4.074000 4.243035 12.870102 2.558148 17 C 5.433194 3.603210 4.520606 12.107350 2.540244 18 C 1.375602 6.059659 7.810458 6.845168 4.387783 19 C 6.825222 4.961068 4.703903 14.153544 3.846275 20 C 6.768044 4.570371 4.956937 13.451839 3.829383 21 C 6.077110 2.197288 1.320604 12.465445 3.520352 22 C 2.309027 6.450712 7.899288 7.753630 4.738970 23 C 7.344331 5.143726 5.022596 14.391902 4.310510 24 C 2.447715 6.828999 8.740647 5.378872 5.501717 25 C 6.504369 1.320374 1.351967 12.056285 4.057656 26 C 3.733669 7.964332 9.783083 4.820105 6.772574 27 C 2.818810 6.726156 8.821006 4.821162 5.583860 28 C 4.864076 8.859523 10.766913 3.501709 7.874925 29 C 4.200173 7.760737 9.897603 3.502326 6.875019 30 C 5.054680 8.772044 10.823435 2.586346 7.923623 31 C 6.447317 9.923575 12.000382 1.159432 9.242829 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009301 2.714331 4.196647 9.447911 2.149972 34 H 3.970128 3.295145 3.911263 11.019860 2.194021 35 H 2.724919 5.315170 7.083203 9.201404 2.808496 36 H 4.012175 5.451106 6.766305 10.954634 2.749904 37 H 3.220516 6.383693 7.831295 10.052173 3.485320 38 H 3.785404 2.023709 4.124754 9.701155 1.926958 39 H 5.190212 3.553058 4.895172 11.388047 2.706831 40 H 7.567112 5.763453 5.184493 15.004707 4.704684 41 H 7.498282 5.178852 5.597458 13.841101 4.699171 42 H 6.380145 3.221573 2.148080 13.024008 3.914666 43 H 3.348277 7.279868 8.623241 7.724595 5.746872 44 H 7.235164 2.096529 2.143890 12.302921 4.891474 45 H 4.094130 8.310497 9.963947 5.620194 7.047794 46 H 2.436317 6.033405 8.186795 5.638310 4.822952 47 H 5.827646 9.778998 11.618089 3.482617 8.843534 48 H 4.826863 7.952623 10.154626 3.483841 7.215697 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844040 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394558 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855174 5.814932 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431462 5.994561 5.374469 22 C 3.902165 4.470804 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159030 6.496034 24 C 4.918521 5.535138 6.990659 5.288237 3.573483 25 C 5.581914 3.463481 3.999212 6.491244 6.155767 26 C 6.147304 6.638945 8.275038 6.577955 4.716045 27 C 5.190248 5.836626 7.009422 5.292749 4.106865 28 C 7.333151 7.781380 9.375357 7.636066 5.959617 29 C 6.548328 7.106793 8.274736 6.556223 5.488582 30 C 7.509684 7.990299 9.379771 7.630757 6.286761 31 C 8.881305 9.319017 10.677044 8.928582 7.695301 32 H 1.090549 2.804207 2.630066 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623099 34 H 2.715432 1.085561 2.893357 4.193993 3.011099 35 H 2.152355 4.157825 3.520288 1.086954 2.717770 36 H 2.163876 4.222334 2.680972 1.088709 3.431959 37 H 2.157855 4.687465 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897700 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647352 6.464770 41 H 5.585545 5.718325 3.413964 5.322378 6.973639 42 H 4.943566 2.859406 3.756026 6.230375 5.513562 43 H 4.933836 5.327188 7.129316 5.814308 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334663 6.777470 8.535782 6.905209 4.843904 46 H 4.534673 5.273803 6.173962 4.508191 3.698186 47 H 8.271244 8.664141 10.352612 8.618357 6.853760 48 H 7.007784 7.566794 8.529134 6.864887 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616378 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183925 6.830080 4.136318 4.805873 22 C 6.629362 7.218007 1.368512 7.983014 8.491155 23 C 2.357883 2.380003 8.593965 1.383336 1.382129 24 C 7.884237 7.712990 1.466531 9.227958 9.081442 25 C 4.524540 4.140068 7.341912 5.119406 4.771186 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083620 7.493242 2.473753 9.371954 8.858388 28 C 10.279481 10.050054 3.768673 11.630498 11.427488 29 C 9.398937 8.655114 3.749947 10.668682 10.007290 30 C 10.423461 9.872599 4.258852 11.734941 11.240865 31 C 11.765870 11.086589 5.685746 13.061323 12.442745 32 H 2.761967 3.826884 4.305870 3.979020 4.792622 33 H 4.117499 4.453787 3.623433 5.440114 5.704456 34 H 2.948088 4.201560 4.643233 4.234827 5.203653 35 H 4.563074 3.784562 4.041440 5.579334 4.944269 36 H 3.389055 2.933426 5.317395 4.164081 3.785489 37 H 4.564710 4.566466 4.301982 5.517949 5.515590 38 H 3.951068 2.847704 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348681 4.695135 7.058901 4.013347 5.210044 43 H 7.541536 8.249663 2.209994 8.886762 9.511145 44 H 5.392496 4.653824 8.080514 5.858776 5.166819 45 H 9.207566 9.450929 2.733346 10.575033 10.795974 46 H 7.326684 6.542227 2.658615 8.566895 7.892372 47 H 11.205722 11.074146 4.641508 12.567283 12.451734 48 H 9.739403 8.740315 4.614600 10.950964 10.054622 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761875 8.799300 0.000000 24 C 7.886298 2.532457 9.735854 0.000000 25 C 2.086434 7.654702 5.205121 8.112690 0.000000 26 C 8.909306 3.020017 11.032710 1.398887 9.209009 27 C 8.119686 3.764362 9.686129 1.398585 8.008376 28 C 9.988983 4.399599 12.127850 2.417356 10.085524 29 C 9.289169 4.943650 10.911638 2.417915 8.998007 30 C 10.165495 5.203435 12.077610 2.792527 9.993207 31 C 11.419174 6.606940 13.342030 4.219441 11.104261 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650624 3.879576 34 H 2.642878 4.400807 5.188584 5.927345 4.126345 35 H 6.314420 4.843179 5.707560 4.821358 6.492527 36 H 5.973634 5.788565 4.300927 6.341778 6.424280 37 H 6.864321 4.693501 5.911394 5.330630 7.509958 38 H 3.744677 5.588612 5.044689 5.591330 3.222819 39 H 4.670498 7.182324 3.363508 7.316375 4.219303 40 H 4.586921 8.499827 2.156208 9.956165 5.816187 41 H 5.637980 9.353351 2.136689 9.739549 5.280757 42 H 1.077129 6.817874 4.894057 8.228512 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438332 44 H 3.127194 8.502537 5.730899 8.723118 1.077017 45 H 9.006339 2.722201 11.278176 2.156295 9.524880 46 H 7.535438 4.024991 8.783404 2.139035 7.321181 47 H 10.824898 5.058446 13.115065 3.397051 10.979406 48 H 9.656412 5.881786 11.060929 3.397835 9.151043 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699343 4.992803 6.805599 6.224047 7.036324 34 H 6.921591 6.438017 8.156855 7.749769 8.526935 35 H 6.170797 4.572729 7.095831 5.753403 6.921175 36 H 7.649788 6.266575 8.689794 7.495001 8.626078 37 H 6.513935 5.464307 7.587811 6.704080 7.674482 38 H 6.889909 5.285979 7.752684 6.363180 7.526861 39 H 8.694258 6.918782 9.574091 7.988511 9.264284 40 H 11.120965 10.205875 12.350393 11.529943 12.542409 41 H 11.113007 9.383756 12.036150 10.452886 11.739909 42 H 9.186292 8.617001 10.345278 9.841880 10.648140 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822300 8.478744 10.597186 9.360061 10.388517 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353837 3.321062 0.000000 34 H 9.896332 2.563566 1.772995 0.000000 35 H 8.156638 3.051466 4.239091 4.683860 0.000000 36 H 9.894938 2.504062 4.717411 4.515150 1.770931 37 H 8.972035 2.479231 4.892866 4.822441 1.768374 38 H 8.698519 4.021748 2.540860 3.480893 3.450644 39 H 10.410076 4.273452 4.487583 4.651949 3.447231 40 H 13.895276 4.515574 6.118433 4.701898 6.463235 41 H 12.877280 5.761173 6.552450 6.205402 5.490118 42 H 11.948053 4.685821 3.632260 2.541240 6.706199 43 H 6.616601 5.156179 4.594612 5.161001 5.901276 44 H 11.411871 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863914 6.895692 6.655781 46 H 4.585742 5.542420 4.546561 5.975131 3.686210 47 H 2.666960 8.938338 7.671301 8.973345 8.122380 48 H 2.667270 8.012594 6.738471 8.308640 5.950967 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931915 4.790587 0.000000 39 H 3.052694 4.603200 2.386698 0.000000 40 H 4.987667 6.187942 5.968680 4.938585 0.000000 41 H 4.433098 6.198562 4.711740 2.494348 4.285583 42 H 6.208406 6.989258 4.556678 5.338010 4.228536 43 H 6.830616 5.666816 6.563635 8.233906 9.337646 44 H 7.101279 8.264533 3.740177 4.576362 6.584160 45 H 7.984626 6.762904 7.384456 9.194486 11.159272 46 H 5.409868 4.812721 4.422608 5.913489 9.450834 47 H 9.684523 8.516956 8.763520 10.624096 13.250555 48 H 7.715657 7.083129 6.483021 7.969894 11.868082 41 42 43 44 45 41 H 0.000000 42 H 6.128258 0.000000 43 H 10.392200 7.464409 0.000000 44 H 5.476634 4.155445 9.289770 0.000000 45 H 11.552507 9.163637 2.249078 10.215525 0.000000 46 H 8.370986 8.092575 4.774356 7.764107 4.281443 47 H 13.082155 11.136265 4.693234 11.498774 2.449256 48 H 10.394281 10.294867 6.323546 9.404147 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898410 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249100413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8850891421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3403 3135. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000583 -0.000003242 -0.000002174 2 9 0.000000415 -0.000003555 -0.000000890 3 9 0.000000105 -0.000000207 -0.000000707 4 8 -0.000000073 0.000001370 0.000000646 5 7 -0.000000401 -0.000001794 0.000002961 6 7 0.000000394 0.000000210 -0.000001302 7 7 -0.000001317 -0.000000311 0.000003969 8 7 -0.000001097 -0.000002230 0.000004744 9 7 -0.000000420 0.000005241 0.000000607 10 6 -0.000000032 -0.000000417 -0.000000056 11 6 0.000000513 -0.000000589 -0.000001951 12 6 -0.000000171 -0.000001882 0.000001384 13 6 0.000000028 -0.000000319 -0.000000287 14 6 0.000000690 0.000000995 -0.000003152 15 6 0.000000408 -0.000001165 -0.000001736 16 6 0.000000352 -0.000001902 -0.000000613 17 6 -0.000000105 0.000001333 0.000000079 18 6 0.000000445 -0.000000496 -0.000001308 19 6 0.000000158 -0.000001919 -0.000000847 20 6 -0.000000041 0.000001399 -0.000000066 21 6 -0.000000615 -0.000003083 0.000003748 22 6 0.000000609 -0.000002562 -0.000001789 23 6 0.000000236 -0.000000186 -0.000000553 24 6 0.000000109 0.000000614 -0.000000925 25 6 -0.000001114 -0.000000433 0.000005477 26 6 0.000000178 -0.000000079 -0.000001035 27 6 -0.000000054 0.000002496 -0.000000347 28 6 0.000000057 0.000001094 -0.000000546 29 6 -0.000000236 0.000003702 -0.000000123 30 6 -0.000000141 0.000002986 -0.000000029 31 6 -0.000000125 0.000004216 0.000000164 32 1 0.000000642 -0.000001864 -0.000002465 33 1 -0.000000311 -0.000001674 0.000001677 34 1 -0.000000030 -0.000003313 0.000000841 35 1 0.000000531 0.000002283 -0.000002683 36 1 0.000000707 0.000001322 -0.000003327 37 1 0.000001054 0.000000726 -0.000004568 38 1 -0.000000547 0.000001454 0.000001936 39 1 -0.000000272 0.000002572 0.000000437 40 1 0.000000428 -0.000003178 -0.000001129 41 1 -0.000000168 0.000002687 0.000000155 42 1 -0.000000584 -0.000004468 0.000003240 43 1 0.000000589 -0.000003419 -0.000001674 44 1 -0.000001524 0.000000311 0.000006384 45 1 0.000000384 -0.000001524 -0.000001299 46 1 -0.000000046 0.000003039 -0.000000468 47 1 0.000000125 0.000000582 -0.000000621 48 1 -0.000000314 0.000005177 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000057 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= 4.55D-12 DEPred=-2.61D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 1.42D-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 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.60480881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Quartic linear search produced a step of -0.56235. Iteration 1 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 -0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 0.00000 2.73041 R9 2.53070 0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 -0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 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0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00000 0.00000 0.00888 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D109 -0.00189 0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 -0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 -0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 -0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 0.00000 -0.00000 -0.00000 -0.00000 -0.00153 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 0.000031 0.000004 NO Predicted change in Energy=-2.184058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570508 2.601825 2 9 0 -3.556456 -0.945752 1.733660 3 9 0 -6.924675 -0.955656 -1.506385 4 8 0 -0.782366 0.315541 -1.214385 5 7 0 -2.183187 1.986169 0.810093 6 7 0 1.563175 -1.044158 0.236816 7 7 0 -1.974619 2.727568 -0.298792 8 7 0 -3.796971 3.457338 0.804334 9 7 0 8.658699 0.774882 -1.744830 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546703 0.272603 12 6 0 -1.375816 0.813211 1.054990 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773674 -2.474253 -0.935792 15 6 0 0.491473 -1.365346 0.888593 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407584 -0.220041 -1.795905 18 6 0 2.655855 -0.935374 1.065368 19 6 0 -5.260857 -0.963152 0.138695 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278561 2.424597 1.443625 22 6 0 2.396177 -1.184063 2.385802 23 6 0 -5.638403 -0.773935 -1.178604 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967405 3.596912 -0.254040 26 6 0 5.120587 -0.540776 1.252540 27 6 0 4.028782 -0.250262 -0.875030 28 6 0 6.331270 -0.193784 0.685546 29 6 0 5.234906 0.097406 -1.453354 30 6 0 6.394916 0.127968 -0.674328 31 6 0 7.643805 0.485050 -1.264967 32 1 0 -1.519386 -1.987157 1.024914 33 1 0 -0.332468 1.112527 1.137379 34 1 0 -1.699287 0.378653 1.995718 35 1 0 -0.097710 -2.051134 -1.674380 36 1 0 -1.754212 -2.608781 -1.389370 37 1 0 -0.395092 -3.448623 -0.632393 38 1 0 -1.020619 1.253157 -1.304474 39 1 0 -2.679143 0.062815 -2.540887 40 1 0 -5.972219 -1.247818 0.898229 41 1 0 -5.068745 -0.268247 -3.174903 42 1 0 -3.646973 1.972249 2.349087 43 1 0 3.070682 -1.162171 3.224199 44 1 0 -3.088507 4.355632 -1.008788 45 1 0 5.089023 -0.794112 2.302671 46 1 0 3.126102 -0.275645 -1.466796 47 1 0 7.228946 -0.172680 1.286103 48 1 0 5.285604 0.346129 -2.503483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942341 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852500 7 N 5.854580 4.486239 6.287088 2.842120 1.350110 8 N 7.009109 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816804 15.680981 9.467105 11.204523 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545000 2.882660 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148031 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248162 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786244 3.394200 5.781247 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064233 5.107902 6.655884 25 C 6.973540 4.993368 6.160700 4.057592 2.083716 26 C 4.694502 8.699802 12.364148 6.454755 7.741209 27 C 4.962212 8.051385 10.994291 4.856176 6.813943 28 C 6.065377 9.971515 13.457530 7.380581 8.789976 29 C 6.276754 9.409212 12.205211 6.025965 7.982400 30 C 6.749415 10.294711 13.389476 7.200016 8.901700 31 C 8.172471 11.682670 14.641534 8.428028 10.155245 32 H 2.789561 2.395099 6.057114 3.295463 4.034117 33 H 3.240578 3.871196 7.397572 2.523566 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384614 4.979912 6.916339 2.506293 5.178961 36 H 4.821519 3.970776 5.429568 3.086546 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132734 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647364 2.983567 5.846419 4.863022 2.123997 43 H 2.443171 6.796138 11.060210 6.060581 6.583547 44 H 7.927245 5.987041 6.570660 4.656489 3.121263 45 H 4.424296 8.665510 12.604124 6.933558 7.927344 46 H 4.889411 7.439659 10.073833 3.960976 6.203916 47 H 6.763423 10.822331 14.447701 8.406660 9.668271 48 H 7.096961 9.889609 12.319894 6.203465 8.333808 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022586 2.251759 0.000000 9 N 7.588299 10.907404 12.993749 0.000000 10 C 3.203601 2.955887 4.401568 10.335897 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571680 2.419928 3.593915 10.417867 1.543447 13 C 4.634500 3.282763 4.147008 11.753348 1.526402 14 C 2.980108 5.376521 6.881289 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870087 2.558148 17 C 5.433192 3.603212 4.520618 12.107339 2.540244 18 C 1.375602 6.059650 7.810443 6.845168 4.387779 19 C 6.825219 4.961066 4.703911 14.153532 3.846275 20 C 6.768042 4.570373 4.956951 13.451831 3.829383 21 C 6.077093 2.197288 1.320604 12.465391 3.520355 22 C 2.309027 6.450717 7.899286 7.753629 4.738972 23 C 7.344329 5.143725 5.022608 14.391893 4.310510 24 C 2.447715 6.828978 8.740620 5.378871 5.501708 25 C 6.504355 1.320374 1.351967 12.056227 4.057658 26 C 3.733667 7.964336 9.783080 4.820105 6.772574 27 C 2.818810 6.726094 8.820940 4.821162 5.583836 28 C 4.864075 8.859515 10.766897 3.501709 7.874921 29 C 4.200172 7.760670 9.897530 3.502327 6.874994 30 C 5.054679 8.772004 10.823387 2.586346 7.923608 31 C 6.447316 9.923530 12.000327 1.159432 9.242813 32 H 3.318513 4.918136 5.905808 10.903841 2.133096 33 H 3.009280 2.714333 4.196646 9.447868 2.149971 34 H 3.970112 3.295145 3.911263 11.019826 2.194021 35 H 2.724924 5.315169 7.083207 9.201415 2.808496 36 H 4.012180 5.451106 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831300 10.052196 3.485320 38 H 3.785396 2.023710 4.124757 9.701126 1.926958 39 H 5.190210 3.553063 4.895185 11.388038 2.706831 40 H 7.567108 5.763451 5.184498 15.004694 4.704684 41 H 7.498281 5.178855 5.597474 13.841096 4.699171 42 H 6.380128 3.221573 2.148080 13.023955 3.914670 43 H 3.348277 7.279875 8.623240 7.724595 5.746875 44 H 7.235150 2.096529 2.143890 12.302860 4.891476 45 H 4.094127 8.310528 9.963971 5.620195 7.047803 46 H 2.436318 6.033313 8.186705 5.638310 4.822916 47 H 5.827644 9.779005 11.618089 3.482617 8.843536 48 H 4.826863 7.952531 10.154529 3.483842 7.215664 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844044 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394546 5.859303 4.258457 2.213747 19 C 4.437278 4.369051 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470805 6.135976 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535117 6.990653 5.288243 3.573482 25 C 5.581916 3.463482 3.999216 6.491247 6.155766 26 C 6.147303 6.638943 8.275039 6.577951 4.716044 27 C 5.190248 5.836578 7.009404 5.292770 4.106865 28 C 7.333150 7.781370 9.375354 7.636066 5.959616 29 C 6.548327 7.106744 8.274718 6.556243 5.488581 30 C 7.509683 7.990268 9.379759 7.630766 6.286760 31 C 8.881304 9.318984 10.677031 8.928593 7.695300 32 H 1.090549 2.804207 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520291 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513557 43 H 4.933836 5.327189 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777488 8.535790 6.905195 4.843902 46 H 4.534673 5.273735 6.173936 4.508225 3.698186 47 H 8.271242 8.664141 10.352614 8.618351 6.853759 48 H 7.007783 7.566731 8.529109 6.864915 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408042 4.183936 6.830064 4.136325 4.805885 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884229 7.712986 1.466531 9.227952 9.081440 25 C 4.524542 4.140077 7.341901 5.119409 4.771195 26 C 9.088656 9.062317 2.503127 10.449567 10.429620 27 C 8.083602 7.493228 2.473752 9.371940 8.858377 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398918 8.655099 3.749947 10.668667 10.007278 30 C 10.423448 9.872591 4.258851 11.734931 11.240859 31 C 11.765857 11.086580 5.685746 13.061312 12.442738 32 H 2.761965 3.826880 4.305871 3.979017 4.792618 33 H 4.117499 4.453789 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389063 2.933425 5.317398 4.164089 3.785491 37 H 4.564714 4.566465 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695147 7.058884 4.013357 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653832 8.080505 5.858779 5.166828 45 H 9.207570 9.450937 2.733346 10.575036 10.795981 46 H 7.326660 6.542206 2.658614 8.566875 7.892355 47 H 11.205721 11.074150 4.641507 12.567283 12.451737 48 H 9.739379 8.740294 4.614599 10.950944 10.054605 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886271 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205127 8.112666 0.000000 26 C 8.909301 3.020019 11.032710 1.398886 9.209010 27 C 8.119624 3.764360 9.686117 1.398585 8.008310 28 C 9.988967 4.399600 12.127849 2.417355 10.085513 29 C 9.289102 4.943649 10.911626 2.417915 8.997933 30 C 10.165451 5.203435 12.077603 2.792527 9.993162 31 C 11.419124 6.606939 13.342022 4.219440 11.104208 32 H 4.767975 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650598 3.879576 34 H 2.642877 4.400803 5.188585 5.927324 4.126345 35 H 6.314423 4.843177 5.707566 4.821363 6.492530 36 H 5.973642 5.788564 4.300933 6.341783 6.424285 37 H 6.864325 4.693498 5.911397 5.330642 7.509961 38 H 3.744680 5.588620 5.044688 5.591320 3.222822 39 H 4.670509 7.182328 3.363508 7.316373 4.219314 40 H 4.586926 8.499823 2.156208 9.956157 5.816188 41 H 5.637993 9.353353 2.136689 9.739548 5.280769 42 H 1.077129 6.817867 4.894070 8.228483 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438336 44 H 3.127194 8.502541 5.730904 8.723094 1.077017 45 H 9.006359 2.722204 11.278180 2.156294 9.524910 46 H 7.535354 4.024988 8.783387 2.139035 7.321086 47 H 10.824896 5.058448 13.115067 3.397051 10.979411 48 H 9.656325 5.881784 11.060913 3.397835 9.150943 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699340 4.992743 6.805587 6.223987 7.036287 34 H 6.921586 6.437974 8.156843 7.749724 8.526905 35 H 6.170792 4.572750 7.095829 5.753423 6.921184 36 H 7.649784 6.266592 8.689793 7.495019 8.626086 37 H 6.513929 5.464344 7.587812 6.704117 7.674502 38 H 6.889915 5.285938 7.752683 6.363137 7.526838 39 H 8.694262 6.918769 9.574093 7.988497 9.264277 40 H 11.120962 10.205861 12.350388 11.529927 12.542399 41 H 11.113011 9.383749 12.036152 10.452877 11.739905 42 H 9.186284 8.616942 10.345260 9.841817 10.648096 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822303 8.478677 10.597177 9.359985 10.388470 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353797 3.321063 0.000000 34 H 9.896300 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972057 2.479232 4.892863 4.822441 1.768374 38 H 8.698493 4.021748 2.540861 3.480893 3.450642 39 H 10.410068 4.273448 4.487585 4.651952 3.447232 40 H 13.895264 4.515573 6.118433 4.701898 6.463241 41 H 12.877276 5.761168 6.552452 6.205404 5.490122 42 H 11.948004 4.685824 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594616 5.160998 5.901274 44 H 11.411816 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835721 5.863935 6.895705 6.655767 46 H 4.585742 5.542423 4.546477 5.975072 3.686247 47 H 2.666960 8.938337 7.671301 8.973342 8.122373 48 H 2.667270 8.012597 6.738396 8.308584 5.950996 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603198 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338021 4.228545 43 H 6.830615 5.666812 6.563645 8.233911 9.337641 44 H 7.101284 8.264536 3.740179 4.576373 6.584160 45 H 7.984613 6.762880 7.384479 9.194497 11.159274 46 H 5.409896 4.812777 4.422542 5.913467 9.450815 47 H 9.684517 8.516948 8.763528 10.624102 13.250553 48 H 7.715682 7.083180 6.482960 7.969872 11.868062 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392202 7.464401 0.000000 44 H 5.476646 4.155445 9.289776 0.000000 45 H 11.552514 9.163653 2.249085 10.215557 0.000000 46 H 8.370973 8.092498 4.774352 7.764010 4.281442 47 H 13.082160 11.136259 4.693237 11.498781 2.449257 48 H 10.394268 10.294787 6.323543 9.404040 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254848878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856639938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000003324 -0.000002080 2 9 0.000000393 -0.000003540 -0.000000891 3 9 0.000000155 -0.000000200 -0.000000683 4 8 -0.000000232 0.000001423 0.000000634 5 7 -0.000000414 -0.000001852 0.000002851 6 7 0.000000374 0.000000190 -0.000001340 7 7 -0.000001094 -0.000000201 0.000004099 8 7 -0.000001123 -0.000002185 0.000004945 9 7 -0.000000428 0.000005206 0.000000598 10 6 0.000000018 -0.000000328 -0.000000019 11 6 0.000000528 -0.000000645 -0.000001886 12 6 -0.000000243 -0.000001872 0.000001360 13 6 0.000000073 -0.000000291 -0.000000270 14 6 0.000000702 0.000001023 -0.000003202 15 6 0.000000428 -0.000001072 -0.000001770 16 6 0.000000304 -0.000001894 -0.000000593 17 6 -0.000000114 0.000001342 0.000000071 18 6 0.000000428 -0.000000573 -0.000001333 19 6 0.000000234 -0.000001917 -0.000000806 20 6 -0.000000022 0.000001409 -0.000000063 21 6 -0.000000729 -0.000003094 0.000003745 22 6 0.000000573 -0.000002487 -0.000001767 23 6 0.000000164 -0.000000205 -0.000000597 24 6 0.000000133 0.000000597 -0.000000895 25 6 -0.000001170 -0.000000684 0.000005328 26 6 0.000000137 -0.000000064 -0.000001019 27 6 -0.000000051 0.000002478 -0.000000382 28 6 0.000000065 0.000001053 -0.000000393 29 6 -0.000000344 0.000003705 -0.000000198 30 6 -0.000000195 0.000002976 -0.000000065 31 6 -0.000000007 0.000004294 0.000000134 32 1 0.000000684 -0.000001909 -0.000002481 33 1 -0.000000325 -0.000001672 0.000001684 34 1 -0.000000017 -0.000003306 0.000000792 35 1 0.000000522 0.000002262 -0.000002673 36 1 0.000000714 0.000001328 -0.000003317 37 1 0.000001048 0.000000730 -0.000004558 38 1 -0.000000524 0.000001434 0.000001932 39 1 -0.000000245 0.000002595 0.000000427 40 1 0.000000426 -0.000003183 -0.000001136 41 1 -0.000000168 0.000002690 0.000000140 42 1 -0.000000550 -0.000004454 0.000003188 43 1 0.000000568 -0.000003426 -0.000001670 44 1 -0.000001523 0.000000342 0.000006357 45 1 0.000000405 -0.000001513 -0.000001322 46 1 -0.000000025 0.000003049 -0.000000465 47 1 0.000000146 0.000000578 -0.000000621 48 1 -0.000000299 0.000005180 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006357 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000044 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= 3.50D-11 DEPred=-2.18D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.57582792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 -0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 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0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13251 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.365022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570523 2.601832 2 9 0 -3.556455 -0.945733 1.733667 3 9 0 -6.924677 -0.955656 -1.506376 4 8 0 -0.782363 0.315522 -1.214391 5 7 0 -2.183174 1.986173 0.810075 6 7 0 1.563171 -1.044160 0.236825 7 7 0 -1.974601 2.727563 -0.298816 8 7 0 -3.796952 3.457349 0.804302 9 7 0 8.658680 0.774924 -1.744828 10 6 0 -1.502782 -0.184671 -0.115631 11 6 0 -0.864160 -1.546710 0.272613 12 6 0 -1.375809 0.813213 1.054981 13 6 0 -2.968339 -0.395545 -0.486547 14 6 0 -0.773679 -2.474269 -0.935774 15 6 0 0.491470 -1.365352 0.888603 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407582 -0.220058 -1.795905 18 6 0 2.655853 -0.935381 1.065374 19 6 0 -5.260858 -0.963142 0.138703 20 6 0 -4.734910 -0.405278 -2.157409 21 6 0 -3.278547 2.424611 1.443602 22 6 0 2.396178 -1.184077 2.385808 23 6 0 -5.638403 -0.773937 -1.178597 24 6 0 3.952379 -0.572936 0.483682 25 6 0 -2.967384 3.596911 -0.254072 26 6 0 5.120595 -0.540837 1.252528 27 6 0 4.028761 -0.250193 -0.875009 28 6 0 6.331275 -0.193835 0.685534 29 6 0 5.234880 0.097487 -1.453334 30 6 0 6.394904 0.127989 -0.674325 31 6 0 7.643789 0.485082 -1.264965 32 1 0 -1.519391 -1.987155 1.024928 33 1 0 -0.332459 1.112524 1.137367 34 1 0 -1.699282 0.378665 1.995713 35 1 0 -0.097714 -2.051158 -1.674366 36 1 0 -1.754218 -2.608798 -1.389352 37 1 0 -0.395101 -3.448638 -0.632368 38 1 0 -1.020612 1.253138 -1.304488 39 1 0 -2.679141 0.062788 -2.540890 40 1 0 -5.972221 -1.247799 0.898240 41 1 0 -5.068744 -0.268270 -3.174901 42 1 0 -3.646962 1.972270 2.349066 43 1 0 3.070684 -1.162186 3.224204 44 1 0 -3.088481 4.355626 -1.008826 45 1 0 5.089043 -0.794234 2.302645 46 1 0 3.126070 -0.275530 -1.466762 47 1 0 7.228961 -0.172779 1.286077 48 1 0 5.285566 0.346265 -2.503450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431155 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942356 3.366749 6.041701 2.975198 0.000000 6 N 2.557714 5.334866 8.665457 3.075108 4.852488 7 N 5.854595 4.486240 6.287093 2.842120 1.350110 8 N 7.009125 4.506517 5.881880 4.799369 2.183729 9 N 9.329629 12.816790 15.680968 9.467085 11.204483 10 C 3.788368 2.866476 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343817 2.384487 3.809189 12 C 3.545015 2.882659 6.362341 2.397900 1.444871 13 C 4.969674 2.361766 4.123880 2.411195 2.823171 14 C 3.953955 4.148033 6.361332 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978350 4.288660 16 C 5.208525 1.352435 3.580241 3.719489 3.281720 17 C 6.196510 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248159 9.919720 4.310848 5.658342 19 C 6.518455 2.334353 2.339794 4.850027 4.315246 20 C 7.350033 4.101380 2.349859 4.126920 4.586541 21 C 5.786260 3.394199 5.781248 4.212376 1.339189 22 C 1.710787 5.992990 10.103445 5.031237 5.788254 23 C 7.460364 3.584035 1.339761 4.976880 4.848880 24 C 3.972097 7.621287 11.064228 5.107895 6.655868 25 C 6.973555 4.993369 6.160706 4.057591 2.083716 26 C 4.694503 8.699806 12.364149 6.454762 7.741226 27 C 4.962209 8.051364 10.994275 4.856142 6.813880 28 C 6.065378 9.971516 13.457529 7.380582 8.789982 29 C 6.276752 9.409190 12.205193 6.025931 7.982335 30 C 6.749415 10.294699 13.389466 7.199999 8.901668 31 C 8.172471 11.682657 14.641523 8.428009 10.155208 32 H 2.789560 2.395099 6.057112 3.295463 4.034118 33 H 3.240594 3.871194 7.397572 2.523566 2.072565 34 H 3.183507 2.296038 6.430380 3.339085 2.055231 35 H 4.384610 4.979913 6.916340 2.506292 5.178960 36 H 4.821514 3.970779 5.429569 3.086545 5.112263 37 H 3.909497 4.675127 7.043735 3.828528 5.900425 38 H 5.132746 4.527242 6.306942 0.971598 2.521956 39 H 6.389907 4.478686 4.486872 2.328356 3.895427 40 H 6.936104 2.573928 2.602825 5.817371 4.982291 41 H 8.297629 5.180735 2.588621 4.749472 5.411937 42 H 5.647381 2.983564 5.846418 4.863020 2.123997 43 H 2.443172 6.796140 11.060212 6.060587 6.583556 44 H 7.927261 5.987042 6.570667 4.656488 3.121264 45 H 4.424298 8.665525 12.604133 6.933578 7.927393 46 H 4.889407 7.439627 10.073810 3.960919 6.203817 47 H 6.763425 10.822338 14.447704 8.406669 9.668295 48 H 7.096958 9.889578 12.319869 6.203417 8.333716 6 7 8 9 10 6 N 0.000000 7 N 5.198907 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907357 12.993700 0.000000 10 C 3.203595 2.955888 4.401568 10.335881 0.000000 11 C 2.479067 4.452978 5.824480 10.007224 1.553615 12 C 3.571669 2.419928 3.593915 10.417839 1.543447 13 C 4.634496 3.282766 4.147009 11.753333 1.526401 14 C 2.980113 5.376522 6.881289 10.009057 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503385 4.074001 4.243041 12.870073 2.558147 17 C 5.433188 3.603217 4.520620 12.107324 2.540244 18 C 1.375602 6.059643 7.810437 6.845168 4.387777 19 C 6.825216 4.961069 4.703912 14.153519 3.846275 20 C 6.768039 4.570379 4.956953 13.451816 3.829383 21 C 6.077081 2.197288 1.320604 12.465350 3.520355 22 C 2.309027 6.450724 7.899294 7.753630 4.738976 23 C 7.344326 5.143730 5.022610 14.391879 4.310510 24 C 2.447714 6.828960 8.740602 5.378872 5.501701 25 C 6.504341 1.320374 1.351967 12.056175 4.057658 26 C 3.733664 7.964353 9.783099 4.820106 6.772580 27 C 2.818809 6.726022 8.820869 4.821162 5.583808 28 C 4.864072 8.859519 10.766904 3.501710 7.874922 29 C 4.200172 7.760595 9.897453 3.502327 6.874966 30 C 5.054677 8.771967 10.823349 2.586346 7.923594 31 C 6.447314 9.923487 12.000283 1.159432 9.242798 32 H 3.318514 4.918137 5.905809 10.903841 2.133095 33 H 3.009265 2.714333 4.196647 9.447836 2.149971 34 H 3.970103 3.295146 3.911263 11.019802 2.194022 35 H 2.724928 5.315168 7.083206 9.201421 2.808495 36 H 4.012183 5.451108 6.766315 10.954651 2.749904 37 H 3.220534 6.383693 7.831301 10.052214 3.485320 38 H 3.785387 2.023709 4.124755 9.701097 1.926958 39 H 5.190206 3.553068 4.895187 11.388022 2.706831 40 H 7.567105 5.763454 5.184499 15.004682 4.704684 41 H 7.498278 5.178861 5.597478 13.841081 4.699171 42 H 6.380118 3.221573 2.148081 13.023918 3.914669 43 H 3.348277 7.279884 8.623250 7.724595 5.746880 44 H 7.235137 2.096529 2.143890 12.302802 4.891476 45 H 4.094124 8.310579 9.964030 5.620196 7.047821 46 H 2.436319 6.033200 8.186595 5.638311 4.822871 47 H 5.827642 9.779030 11.618119 3.482617 8.843544 48 H 4.826864 7.952423 10.154418 3.483842 7.215626 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536633 3.650111 1.392175 3.571938 4.870410 18 C 3.659601 4.394540 5.859301 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814929 20 C 4.710688 4.804970 2.431594 4.632976 6.124947 21 C 4.792897 2.523497 3.431469 5.994566 5.374465 22 C 3.902166 4.470811 6.135979 4.769224 2.429485 23 C 5.049415 5.067310 2.784126 5.159035 6.496032 24 C 4.918519 5.535104 6.990647 5.288246 3.573482 25 C 5.581916 3.463482 3.999219 6.491248 6.155765 26 C 6.147300 6.638956 8.275043 6.577940 4.716043 27 C 5.190247 5.836528 7.009381 5.292791 4.106863 28 C 7.333147 7.781374 9.375354 7.636058 5.959614 29 C 6.548325 7.106696 8.274694 6.556263 5.488580 30 C 7.509681 7.990244 9.379747 7.630772 6.286759 31 C 8.881302 9.318957 10.677017 8.928600 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011093 35 H 2.152355 4.157822 3.520292 1.086954 2.717770 36 H 2.163876 4.222336 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714894 3.897704 2.124624 3.555818 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718329 3.413964 5.322378 6.973638 42 H 4.943568 2.859407 3.756033 6.230381 5.513556 43 H 4.933837 5.327197 7.129320 5.814302 3.485492 44 H 6.436401 4.443111 4.781300 7.211873 7.010412 45 H 6.334657 6.777526 8.535804 6.905171 4.843900 46 H 4.534672 5.273657 6.173900 4.508264 3.698184 47 H 8.271239 8.664159 10.352620 8.618337 6.853758 48 H 7.007782 7.566663 8.529075 6.864946 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742689 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408042 4.183937 6.830059 4.136325 4.805886 22 C 6.629362 7.218012 1.368512 7.983013 8.491158 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712981 1.466530 9.227947 9.081435 25 C 4.524544 4.140082 7.341894 5.119412 4.771201 26 C 9.088660 9.062321 2.503127 10.449570 10.429622 27 C 8.083582 7.493207 2.473751 9.371922 8.858359 28 C 10.279476 10.050053 3.768673 11.630494 11.427488 29 C 9.398897 8.655077 3.749946 10.668647 10.007258 30 C 10.423437 9.872579 4.258851 11.734921 11.240848 31 C 11.765844 11.086565 5.685746 13.061300 12.442724 32 H 2.761964 3.826879 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623411 5.440114 5.704458 34 H 2.948088 4.201563 4.643214 4.234827 5.203655 35 H 4.563080 3.784564 4.041444 5.579341 4.944273 36 H 3.389065 2.933424 5.317398 4.164091 3.785490 37 H 4.564715 4.566464 4.301989 5.517955 5.515590 38 H 3.951066 2.847706 4.891038 4.997438 4.156180 39 H 3.342783 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859021 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348687 4.695146 7.058879 4.013354 5.210056 43 H 7.541536 8.249669 2.209993 8.886761 9.511149 44 H 5.392500 4.653837 8.080497 5.858783 5.166835 45 H 9.207583 9.450949 2.733345 10.575047 10.795991 46 H 7.326628 6.542173 2.658613 8.566848 7.892327 47 H 11.205727 11.074155 4.641507 12.567288 12.451741 48 H 9.739349 8.740262 4.614598 10.950917 10.054577 21 22 23 24 25 21 C 0.000000 22 C 6.790647 0.000000 23 C 4.761886 8.799301 0.000000 24 C 7.886255 2.532456 9.735845 0.000000 25 C 2.086434 7.654712 5.205132 8.112646 0.000000 26 C 8.909319 3.020021 11.032713 1.398886 9.209029 27 C 8.119561 3.764358 9.686100 1.398584 8.008234 28 C 9.988974 4.399602 12.127848 2.417355 10.085518 29 C 9.289036 4.943647 10.911607 2.417915 8.997852 30 C 10.165418 5.203435 12.077593 2.792526 9.993121 31 C 11.419086 6.606940 13.342010 4.219441 11.104161 32 H 4.767976 4.222393 4.826353 5.677431 5.908834 33 H 3.239566 3.778682 6.088963 4.650582 3.879576 34 H 2.642878 4.400809 5.188585 5.927314 4.126346 35 H 6.314422 4.843174 5.707567 4.821366 6.492529 36 H 5.973642 5.788561 4.300934 6.341785 6.424287 37 H 6.864325 4.693491 5.911397 5.330648 7.509961 38 H 3.744678 5.588627 5.044689 5.591309 3.222820 39 H 4.670510 7.182331 3.363508 7.316367 4.219318 40 H 4.586926 8.499824 2.156208 9.956152 5.816191 41 H 5.637994 9.353355 2.136689 9.739544 5.280775 42 H 1.077129 6.817875 4.894068 8.228470 3.142867 43 H 7.506556 1.076265 9.766453 2.938547 8.438346 44 H 3.127194 8.502549 5.730911 8.723074 1.077017 45 H 9.006413 2.722208 11.278190 2.156294 9.524966 46 H 7.535256 4.024984 8.783361 2.139035 7.320970 47 H 10.824924 5.058451 13.115071 3.397051 10.979439 48 H 9.656230 5.881782 11.060886 3.397835 9.150825 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782093 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709015 3.709599 2.447053 2.447152 1.426915 32 H 6.799489 6.116272 8.060033 7.490507 8.366442 33 H 5.699356 4.992683 6.805591 6.223929 7.036259 34 H 6.921598 6.437932 8.156847 7.749683 8.526885 35 H 6.170780 4.572772 7.095821 5.753442 6.921189 36 H 7.649774 6.266610 8.689786 7.495036 8.626091 37 H 6.513911 5.464383 7.587802 6.704154 7.674515 38 H 6.889927 5.285888 7.752686 6.363086 7.526814 39 H 8.694266 6.918747 9.574092 7.988473 9.264265 40 H 11.120965 10.205844 12.350388 11.529909 12.542389 41 H 11.113012 9.383732 12.036150 10.452858 11.739894 42 H 9.186303 8.616886 10.345268 9.841757 10.648067 43 H 2.911308 4.307341 4.244290 5.305646 5.283324 44 H 9.822322 8.478597 10.597182 9.359898 10.388426 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862327 1.080248 3.399085 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353766 3.321063 0.000000 34 H 9.896278 2.563569 1.772995 0.000000 35 H 8.156654 3.051466 4.239084 4.683859 0.000000 36 H 9.894953 2.504063 4.717408 4.515154 1.770931 37 H 8.972073 2.479232 4.892861 4.822442 1.768374 38 H 8.698466 4.021748 2.540862 3.480894 3.450641 39 H 10.410053 4.273446 4.487586 4.651953 3.447230 40 H 13.895253 4.515572 6.118432 4.701897 6.463243 41 H 12.877263 5.761166 6.552453 6.205405 5.490121 42 H 11.947971 4.685824 3.632260 2.541239 6.706202 43 H 6.616601 5.156179 4.594625 5.161006 5.901271 44 H 11.411764 6.843176 4.766499 5.174297 7.101726 45 H 4.570691 6.835717 5.863982 6.895741 6.655744 46 H 4.585743 5.542426 4.546383 5.975008 3.686291 47 H 2.666960 8.938334 7.671323 8.973360 8.122358 48 H 2.667271 8.012599 6.738317 8.308527 5.951028 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052686 4.603195 2.386701 0.000000 40 H 4.987679 6.187949 5.968679 4.938585 0.000000 41 H 4.433096 6.198560 4.711741 2.494348 4.285583 42 H 6.208416 6.989263 4.556679 5.338021 4.228542 43 H 6.830612 5.666805 6.563653 8.233915 9.337642 44 H 7.101286 8.264536 3.740178 4.576378 6.584164 45 H 7.984591 6.762840 7.384512 9.194509 11.159284 46 H 5.409929 4.812845 4.422457 5.913432 9.450790 47 H 9.684503 8.516925 8.763545 10.624107 13.250558 48 H 7.715709 7.083235 6.482886 7.969838 11.868037 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392205 7.464412 0.000000 44 H 5.476654 4.155445 9.289785 0.000000 45 H 11.552523 9.163705 2.249096 10.215615 0.000000 46 H 8.370947 8.092411 4.774347 7.763888 4.281442 47 H 13.082163 11.136287 4.693243 11.498811 2.449258 48 H 10.394241 10.294701 6.323539 9.403912 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9260288046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8862079099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000738 -0.000003344 -0.000001985 2 9 0.000000354 -0.000003520 -0.000000960 3 9 0.000000233 -0.000000187 -0.000000669 4 8 -0.000000291 0.000001429 0.000000654 5 7 -0.000000908 -0.000001815 0.000003217 6 7 0.000000246 0.000000185 -0.000001516 7 7 -0.000000640 -0.000000329 0.000003887 8 7 -0.000001076 -0.000002619 0.000005485 9 7 -0.000000379 0.000005202 0.000000567 10 6 0.000000065 -0.000000319 -0.000000037 11 6 0.000000407 -0.000000644 -0.000001903 12 6 -0.000000240 -0.000001896 0.000001302 13 6 0.000000012 -0.000000309 -0.000000048 14 6 0.000000724 0.000001012 -0.000003239 15 6 0.000000583 -0.000001060 -0.000001799 16 6 0.000000112 -0.000001908 -0.000000679 17 6 -0.000000049 0.000001359 0.000000085 18 6 0.000000171 -0.000000671 -0.000001304 19 6 0.000000481 -0.000001879 -0.000000778 20 6 -0.000000101 0.000001416 -0.000000118 21 6 -0.000000746 -0.000002974 0.000003648 22 6 0.000000451 -0.000002508 -0.000001495 23 6 0.000000038 -0.000000260 -0.000000464 24 6 0.000000291 0.000000643 -0.000000944 25 6 -0.000001332 -0.000000536 0.000005174 26 6 0.000000376 -0.000000023 -0.000000879 27 6 0.000000079 0.000002555 -0.000000728 28 6 0.000000124 0.000001199 -0.000000802 29 6 0.000000073 0.000003676 0.000000038 30 6 -0.000000057 0.000003036 -0.000000276 31 6 -0.000000684 0.000004119 0.000000484 32 1 0.000000728 -0.000001919 -0.000002494 33 1 -0.000000309 -0.000001647 0.000001700 34 1 0.000000010 -0.000003304 0.000000710 35 1 0.000000518 0.000002248 -0.000002656 36 1 0.000000733 0.000001336 -0.000003298 37 1 0.000001042 0.000000745 -0.000004554 38 1 -0.000000519 0.000001458 0.000001928 39 1 -0.000000200 0.000002623 0.000000381 40 1 0.000000447 -0.000003176 -0.000001185 41 1 -0.000000172 0.000002704 0.000000090 42 1 -0.000000419 -0.000004336 0.000002918 43 1 0.000000567 -0.000003413 -0.000001674 44 1 -0.000001511 0.000000424 0.000006257 45 1 0.000000372 -0.000001478 -0.000001293 46 1 -0.000000065 0.000002998 -0.000000447 47 1 0.000000071 0.000000600 -0.000000596 48 1 -0.000000348 0.000005106 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000068 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -9.23D-11 DEPred=-1.37D-11 R= 6.76D+00 Trust test= 6.76D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.47243820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.862563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570501 2.601822 2 9 0 -3.556457 -0.945758 1.733657 3 9 0 -6.924674 -0.955657 -1.506390 4 8 0 -0.782368 0.315552 -1.214381 5 7 0 -2.183194 1.986168 0.810102 6 7 0 1.563178 -1.044155 0.236812 7 7 0 -1.974628 2.727571 -0.298780 8 7 0 -3.796984 3.457331 0.804347 9 7 0 8.658708 0.774861 -1.744832 10 6 0 -1.502786 -0.184659 -0.115629 11 6 0 -0.864155 -1.546699 0.272599 12 6 0 -1.375820 0.813212 1.054995 13 6 0 -2.968341 -0.395537 -0.486549 14 6 0 -0.773670 -2.474244 -0.935799 15 6 0 0.491474 -1.365342 0.888590 16 6 0 -3.929330 -0.768456 0.445786 17 6 0 -3.407584 -0.220034 -1.795905 18 6 0 2.655857 -0.935371 1.065365 19 6 0 -5.260857 -0.963156 0.138691 20 6 0 -4.734911 -0.405257 -2.157413 21 6 0 -3.278570 2.424590 1.443635 22 6 0 2.396177 -1.184057 2.385799 23 6 0 -5.638403 -0.773935 -1.178607 24 6 0 3.952387 -0.572936 0.483675 25 6 0 -2.967418 3.596911 -0.254026 26 6 0 5.120585 -0.540750 1.252545 27 6 0 4.028793 -0.250293 -0.875039 28 6 0 6.331270 -0.193763 0.685551 29 6 0 5.234918 0.097369 -1.453364 30 6 0 6.394923 0.127957 -0.674330 31 6 0 7.643813 0.485034 -1.264968 32 1 0 -1.519383 -1.987157 1.024909 33 1 0 -0.332473 1.112530 1.137385 34 1 0 -1.699290 0.378648 1.995721 35 1 0 -0.097707 -2.051122 -1.674386 36 1 0 -1.754208 -2.608771 -1.389379 37 1 0 -0.395088 -3.448615 -0.632405 38 1 0 -1.020622 1.253168 -1.304467 39 1 0 -2.679143 0.062827 -2.540885 40 1 0 -5.972219 -1.247827 0.898223 41 1 0 -5.068744 -0.268237 -3.174904 42 1 0 -3.646981 1.972237 2.349095 43 1 0 3.070681 -1.162166 3.224197 44 1 0 -3.088522 4.355633 -1.008772 45 1 0 5.089015 -0.794060 2.302682 46 1 0 3.126117 -0.275696 -1.466811 47 1 0 7.228941 -0.172638 1.286114 48 1 0 5.285622 0.346067 -2.503498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522100 4.239977 6.279265 0.000000 5 N 4.942335 3.366749 6.041697 2.975198 0.000000 6 N 2.557715 5.334874 8.665461 3.075118 4.852507 7 N 5.854575 4.486238 6.287086 2.842119 1.350110 8 N 7.009103 4.506513 5.881872 4.799369 2.183728 9 N 9.329629 12.816812 15.680987 9.467115 11.204544 10 C 3.788357 2.866478 5.650268 1.405870 2.456100 11 C 2.830361 3.121588 6.343818 2.384487 3.809189 12 C 3.544995 2.882661 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823168 14 C 3.953963 4.148032 6.361331 2.803684 4.993016 15 C 1.743805 4.156433 7.804039 2.978350 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281718 17 C 6.196503 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248165 9.919723 4.310852 5.658353 19 C 6.518451 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126920 4.586537 21 C 5.786238 3.394198 5.781244 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031230 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621299 11.064235 5.107907 6.655894 25 C 6.973534 4.993365 6.160695 4.057591 2.083716 26 C 4.694501 8.699802 12.364147 6.454753 7.741205 27 C 4.962213 8.051396 10.994298 4.856193 6.813974 28 C 6.065377 9.971517 13.457531 7.380582 8.789977 29 C 6.276755 9.409224 12.205219 6.025981 7.982432 30 C 6.749416 10.294718 13.389481 7.200024 8.901717 31 C 8.172472 11.682678 14.641540 8.428037 10.155264 32 H 2.789562 2.395100 6.057115 3.295464 4.034117 33 H 3.240572 3.871197 7.397572 2.523566 2.072565 34 H 3.183486 2.296040 6.430381 3.339084 2.055231 35 H 4.384616 4.979913 6.916339 2.506294 5.178962 36 H 4.821521 3.970776 5.429567 3.086545 5.112261 37 H 3.909513 4.675125 7.043734 3.828529 5.900425 38 H 5.132730 4.527243 6.306941 0.971598 2.521957 39 H 6.389900 4.478686 4.486872 2.328355 3.895423 40 H 6.936101 2.573927 2.602825 5.817371 4.982289 41 H 8.297625 5.180735 2.588622 4.749471 5.411933 42 H 5.647358 2.983564 5.846418 4.863021 2.123997 43 H 2.443170 6.796139 11.060210 6.060579 6.583545 44 H 7.927240 5.987038 6.570653 4.656487 3.121263 45 H 4.424296 8.665506 12.604121 6.933550 7.927325 46 H 4.889413 7.439676 10.073843 3.961004 6.203962 47 H 6.763422 10.822330 14.447700 8.406657 9.668263 48 H 7.096962 9.889624 12.319905 6.203488 8.333852 6 7 8 9 10 6 N 0.000000 7 N 5.198927 0.000000 8 N 7.022592 2.251759 0.000000 9 N 7.588299 10.907428 12.993776 0.000000 10 C 3.203604 2.955886 4.401567 10.335906 0.000000 11 C 2.479067 4.452977 5.824479 10.007227 1.553616 12 C 3.571686 2.419927 3.593915 10.417882 1.543447 13 C 4.634503 3.282761 4.147005 11.753356 1.526402 14 C 2.980106 5.376520 6.881287 10.009045 2.538993 15 C 1.294806 4.923763 6.454157 8.844155 2.525775 16 C 5.503392 4.073996 4.243036 12.870095 2.558148 17 C 5.433193 3.603210 4.520614 12.107347 2.540244 18 C 1.375602 6.059655 7.810448 6.845168 4.387781 19 C 6.825221 4.961063 4.703906 14.153539 3.846276 20 C 6.768044 4.570370 4.956946 13.451837 3.829383 21 C 6.077099 2.197288 1.320604 12.465414 3.520354 22 C 2.309027 6.450716 7.899285 7.753629 4.738971 23 C 7.344331 5.143723 5.022603 14.391899 4.310510 24 C 2.447715 6.828989 8.740631 5.378871 5.501712 25 C 6.504362 1.320374 1.351967 12.056255 4.057657 26 C 3.733668 7.964331 9.783075 4.820105 6.772573 27 C 2.818810 6.726129 8.820975 4.821161 5.583850 28 C 4.864076 8.859517 10.766899 3.501709 7.874922 29 C 4.200173 7.760707 9.897568 3.502326 6.875008 30 C 5.054680 8.772024 10.823408 2.586346 7.923615 31 C 6.447316 9.923552 12.000352 1.159432 9.242821 32 H 3.318513 4.918135 5.905807 10.903841 2.133096 33 H 3.009288 2.714333 4.196646 9.447885 2.149971 34 H 3.970116 3.295145 3.911263 11.019839 2.194021 35 H 2.724922 5.315169 7.083206 9.201410 2.808496 36 H 4.012178 5.451104 6.766310 10.954640 2.749903 37 H 3.220523 6.383692 7.831298 10.052187 3.485320 38 H 3.785401 2.023709 4.124756 9.701141 1.926958 39 H 5.190212 3.553060 4.895181 11.388045 2.706831 40 H 7.567110 5.763449 5.184493 15.004701 4.704684 41 H 7.498282 5.178852 5.597470 13.841102 4.699171 42 H 6.380134 3.221573 2.148080 13.023975 3.914669 43 H 3.348277 7.279874 8.623239 7.724595 5.746874 44 H 7.235157 2.096529 2.143890 12.302891 4.891474 45 H 4.094129 8.310508 9.963950 5.620194 7.047797 46 H 2.436317 6.033366 8.186756 5.638310 4.822937 47 H 5.827646 9.778997 11.618080 3.482617 8.843534 48 H 4.826863 7.952582 10.154581 3.483841 7.215682 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844045 4.482840 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394550 5.859305 4.258456 2.213747 19 C 4.437279 4.369051 2.443102 4.855179 5.814931 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792897 2.523497 3.431467 5.994565 5.374467 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496034 24 C 4.918521 5.535125 6.990657 5.288241 3.573483 25 C 5.581915 3.463481 3.999213 6.491246 6.155766 26 C 6.147304 6.638939 8.275038 6.577955 4.716045 27 C 5.190249 5.836602 7.009415 5.292759 4.106865 28 C 7.333151 7.781370 9.375355 7.636068 5.959616 29 C 6.548328 7.106768 8.274729 6.556234 5.488581 30 C 7.509684 7.990281 9.379766 7.630763 6.286761 31 C 8.881304 9.318997 10.677038 8.928589 7.695300 32 H 1.090549 2.804208 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011094 35 H 2.152355 4.157824 3.520292 1.086954 2.717770 36 H 2.163876 4.222334 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897702 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464769 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756032 6.230380 5.513557 43 H 4.933836 5.327188 7.129316 5.814306 3.485492 44 H 6.436400 4.443110 4.781294 7.211871 7.010414 45 H 6.334662 6.777473 8.535784 6.905205 4.843904 46 H 4.534674 5.273771 6.173952 4.508206 3.698186 47 H 8.271243 8.664135 10.352612 8.618357 6.853760 48 H 7.007784 7.566763 8.529124 6.864901 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742692 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080270 2.420736 0.000000 21 C 3.408040 4.183933 6.830069 4.136322 4.805882 22 C 6.629360 7.218008 1.368512 7.983011 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712989 1.466531 9.227955 9.081443 25 C 4.524538 4.140073 7.341906 5.119404 4.771190 26 C 9.088656 9.062316 2.503128 10.449567 10.429619 27 C 8.083613 7.493238 2.473753 9.371949 8.858386 28 C 10.279478 10.050054 3.768673 11.630496 11.427490 29 C 9.398929 8.655110 3.749947 10.668676 10.007287 30 C 10.423455 9.872597 4.258852 11.734936 11.240865 31 C 11.765864 11.086586 5.685746 13.061318 12.442744 32 H 2.761966 3.826881 4.305870 3.979019 4.792619 33 H 4.117499 4.453788 3.623423 5.440114 5.704457 34 H 2.948089 4.201562 4.643222 4.234828 5.203655 35 H 4.563079 3.784565 4.041442 5.579340 4.944273 36 H 3.389062 2.933425 5.317397 4.164088 3.785490 37 H 4.564714 4.566465 4.301986 5.517953 5.515590 38 H 3.951067 2.847705 4.891043 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635349 1.078871 3.402611 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348687 4.695145 7.058888 4.013355 5.210055 43 H 7.541534 8.249665 2.209994 8.886759 9.511146 44 H 5.392494 4.653827 8.080510 5.858773 5.166821 45 H 9.207566 9.450932 2.733346 10.575032 10.795977 46 H 7.326675 6.542221 2.658615 8.566888 7.892368 47 H 11.205720 11.074148 4.641508 12.567281 12.451736 48 H 9.739393 8.740309 4.614600 10.950957 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761882 8.799299 0.000000 24 C 7.886281 2.532457 9.735853 0.000000 25 C 2.086434 7.654704 5.205122 8.112678 0.000000 26 C 8.909296 3.020018 11.032710 1.398887 9.209006 27 C 8.119655 3.764361 9.686125 1.398585 8.008346 28 C 9.988968 4.399600 12.127850 2.417356 10.085515 29 C 9.289135 4.943650 10.911634 2.417915 8.997973 30 C 10.165469 5.203435 12.077608 2.792527 9.993184 31 C 11.419144 6.606939 13.342028 4.219440 11.104234 32 H 4.767974 4.222393 4.826356 5.677431 5.908832 33 H 3.239565 3.778674 6.088962 4.650608 3.879576 34 H 2.642878 4.400802 5.188585 5.927331 4.126346 35 H 6.314423 4.843177 5.707566 4.821361 6.492529 36 H 5.973639 5.788565 4.300932 6.341781 6.424281 37 H 6.864324 4.693500 5.911396 5.330638 7.509959 38 H 3.744679 5.588618 5.044688 5.591326 3.222821 39 H 4.670507 7.182326 3.363508 7.316376 4.219310 40 H 4.586923 8.499824 2.156207 9.956161 5.816184 41 H 5.637990 9.353352 2.136689 9.739550 5.280763 42 H 1.077129 6.817866 4.894068 8.228492 3.142866 43 H 7.506545 1.076265 9.766451 2.938547 8.438335 44 H 3.127194 8.502541 5.730898 8.723107 1.077017 45 H 9.006339 2.722202 11.278177 2.156295 9.524888 46 H 7.535400 4.024990 8.783399 2.139035 7.321141 47 H 10.824888 5.058447 13.115066 3.397051 10.979403 48 H 9.656371 5.881785 11.060925 3.397835 9.150999 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116270 8.060035 7.490505 8.366442 33 H 5.699336 4.992773 6.805587 6.224016 7.036302 34 H 6.921582 6.437994 8.156843 7.749744 8.526916 35 H 6.170796 4.572739 7.095832 5.753413 6.921180 36 H 7.649788 6.266583 8.689796 7.495010 8.626083 37 H 6.513936 5.464325 7.587816 6.704099 7.674495 38 H 6.889911 5.285962 7.752683 6.363161 7.526850 39 H 8.694261 6.918778 9.574094 7.988508 9.264283 40 H 11.120963 10.205870 12.350389 11.529937 12.542404 41 H 11.113010 9.383756 12.036152 10.452885 11.739910 42 H 9.186279 8.616970 10.345260 9.841846 10.648112 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822299 8.478715 10.597179 9.360028 10.388494 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353813 3.321064 0.000000 34 H 9.896311 2.563567 1.772995 0.000000 35 H 8.156644 3.051466 4.239088 4.683859 0.000000 36 H 9.894944 2.504063 4.717409 4.515151 1.770931 37 H 8.972048 2.479231 4.892864 4.822440 1.768374 38 H 8.698507 4.021748 2.540860 3.480893 3.450643 39 H 10.410074 4.273448 4.487584 4.651951 3.447232 40 H 13.895270 4.515574 6.118433 4.701899 6.463241 41 H 12.877281 5.761169 6.552451 6.205404 5.490122 42 H 11.948022 4.685823 3.632258 2.541239 6.706202 43 H 6.616600 5.156178 4.594614 5.160997 5.901275 44 H 11.411844 6.843174 4.766499 5.174297 7.101726 45 H 4.570689 6.835723 5.863918 6.895691 6.655777 46 H 4.585742 5.542422 4.546521 5.975102 3.686226 47 H 2.666959 8.938338 7.671294 8.973336 8.122379 48 H 2.667270 8.012595 6.738433 8.308611 5.950981 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052688 4.603197 2.386699 0.000000 40 H 4.987675 6.187946 5.968679 4.938585 0.000000 41 H 4.433097 6.198561 4.711740 2.494348 4.285583 42 H 6.208414 6.989261 4.556680 5.338020 4.228543 43 H 6.830616 5.666814 6.563642 8.233909 9.337641 44 H 7.101280 8.264534 3.740178 4.576368 6.584155 45 H 7.984623 6.762898 7.384466 9.194492 11.159270 46 H 5.409881 4.812747 4.422581 5.913482 9.450828 47 H 9.684523 8.516957 8.763523 10.624100 13.250552 48 H 7.715669 7.083154 6.482995 7.969888 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128270 0.000000 43 H 10.392201 7.464400 0.000000 44 H 5.476639 4.155445 9.289775 0.000000 45 H 11.552511 9.163633 2.249081 10.215536 0.000000 46 H 8.370984 8.092539 4.774355 7.764067 4.281443 47 H 13.082159 11.136251 4.693235 11.498773 2.449257 48 H 10.394280 10.294827 6.323545 9.404101 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252141122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853932161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000615 -0.000003295 -0.000002142 2 9 0.000000457 -0.000003554 -0.000000876 3 9 0.000000127 -0.000000197 -0.000000706 4 8 -0.000000095 0.000001313 0.000000580 5 7 -0.000000472 -0.000001894 0.000003063 6 7 0.000000375 0.000000168 -0.000001325 7 7 -0.000001138 -0.000000167 0.000003995 8 7 -0.000001013 -0.000002215 0.000004835 9 7 -0.000000399 0.000005235 0.000000599 10 6 -0.000000008 -0.000000368 0.000000004 11 6 0.000000529 -0.000000673 -0.000001967 12 6 -0.000000170 -0.000001935 0.000001374 13 6 0.000000108 -0.000000320 -0.000000259 14 6 0.000000691 0.000001036 -0.000003144 15 6 0.000000400 -0.000001049 -0.000001753 16 6 0.000000329 -0.000001892 -0.000000615 17 6 -0.000000116 0.000001343 0.000000032 18 6 0.000000450 -0.000000525 -0.000001343 19 6 0.000000135 -0.000001921 -0.000000879 20 6 -0.000000044 0.000001401 -0.000000072 21 6 -0.000000716 -0.000003011 0.000003628 22 6 0.000000560 -0.000002504 -0.000001755 23 6 0.000000225 -0.000000211 -0.000000508 24 6 0.000000101 0.000000609 -0.000000946 25 6 -0.000001288 -0.000000540 0.000005435 26 6 0.000000198 -0.000000071 -0.000000998 27 6 -0.000000063 0.000002488 -0.000000354 28 6 0.000000071 0.000001106 -0.000000567 29 6 -0.000000222 0.000003709 -0.000000120 30 6 -0.000000098 0.000002999 -0.000000046 31 6 -0.000000182 0.000004209 0.000000182 32 1 0.000000639 -0.000001873 -0.000002461 33 1 -0.000000295 -0.000001694 0.000001669 34 1 -0.000000052 -0.000003269 0.000000851 35 1 0.000000523 0.000002275 -0.000002680 36 1 0.000000705 0.000001320 -0.000003333 37 1 0.000001050 0.000000727 -0.000004571 38 1 -0.000000568 0.000001473 0.000001926 39 1 -0.000000251 0.000002594 0.000000431 40 1 0.000000438 -0.000003179 -0.000001133 41 1 -0.000000160 0.000002691 0.000000156 42 1 -0.000000569 -0.000004468 0.000003229 43 1 0.000000592 -0.000003428 -0.000001666 44 1 -0.000001514 0.000000307 0.000006384 45 1 0.000000380 -0.000001525 -0.000001299 46 1 -0.000000053 0.000003032 -0.000000466 47 1 0.000000112 0.000000577 -0.000000612 48 1 -0.000000324 0.000005166 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006384 RMS 0.000001892 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 0.000000047 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= 4.77D-11 DEPred=-2.86D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.64351844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-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 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 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0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000037 0.000004 NO Predicted change in Energy=-1.291656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570520 2.601827 2 9 0 -3.556454 -0.945740 1.733664 3 9 0 -6.924678 -0.955653 -1.506377 4 8 0 -0.782365 0.315529 -1.214390 5 7 0 -2.183177 1.986171 0.810082 6 7 0 1.563173 -1.044160 0.236820 7 7 0 -1.974608 2.727564 -0.298807 8 7 0 -3.796955 3.457347 0.804319 9 7 0 8.658688 0.774910 -1.744825 10 6 0 -1.502783 -0.184669 -0.115632 11 6 0 -0.864159 -1.546708 0.272607 12 6 0 -1.375810 0.813211 1.054983 13 6 0 -2.968340 -0.395543 -0.486548 14 6 0 -0.773678 -2.474264 -0.935783 15 6 0 0.491471 -1.365351 0.888597 16 6 0 -3.929329 -0.768449 0.445792 17 6 0 -3.407585 -0.220051 -1.795906 18 6 0 2.655853 -0.935379 1.065371 19 6 0 -5.260858 -0.963145 0.138701 20 6 0 -4.734912 -0.405272 -2.157409 21 6 0 -3.278549 2.424606 1.443613 22 6 0 2.396177 -1.184074 2.385804 23 6 0 -5.638405 -0.773935 -1.178598 24 6 0 3.952380 -0.572936 0.483680 25 6 0 -2.967391 3.596913 -0.254057 26 6 0 5.120590 -0.540806 1.252535 27 6 0 4.028771 -0.250226 -0.875018 28 6 0 6.331271 -0.193808 0.685541 29 6 0 5.234892 0.097450 -1.453343 30 6 0 6.394909 0.127982 -0.674324 31 6 0 7.643795 0.485071 -1.264963 32 1 0 -1.519390 -1.987157 1.024920 33 1 0 -0.332461 1.112523 1.137369 34 1 0 -1.699281 0.378659 1.995714 35 1 0 -0.097713 -2.051149 -1.674374 36 1 0 -1.754216 -2.608791 -1.389362 37 1 0 -0.395099 -3.448633 -0.632381 38 1 0 -1.020615 1.253144 -1.304484 39 1 0 -2.679144 0.062798 -2.540889 40 1 0 -5.972220 -1.247804 0.898238 41 1 0 -5.068747 -0.268260 -3.174901 42 1 0 -3.646961 1.972263 2.349078 43 1 0 3.070682 -1.162183 3.224201 44 1 0 -3.088491 4.355629 -1.008808 45 1 0 5.089031 -0.794173 2.302658 46 1 0 3.126085 -0.275587 -1.466779 47 1 0 7.228952 -0.172727 1.286092 48 1 0 5.285584 0.346201 -2.503465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522109 4.239976 6.279265 0.000000 5 N 4.942349 3.366749 6.041700 2.975199 0.000000 6 N 2.557714 5.334867 8.665459 3.075111 4.852491 7 N 5.854590 4.486239 6.287090 2.842121 1.350111 8 N 7.009118 4.506517 5.881882 4.799371 2.183729 9 N 9.329629 12.816794 15.680975 9.467094 11.204496 10 C 3.788364 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545008 2.882660 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953957 4.148033 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978350 4.288660 16 C 5.208522 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248158 9.919721 4.310849 5.658342 19 C 6.518452 2.334353 2.339794 4.850027 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586540 21 C 5.786252 3.394200 5.781251 4.212378 1.339189 22 C 1.710787 5.992988 10.103444 5.031236 5.788250 23 C 7.460362 3.584035 1.339761 4.976880 4.848879 24 C 3.972098 7.621288 11.064230 5.107898 6.655872 25 C 6.973549 4.993368 6.160704 4.057593 2.083716 26 C 4.694502 8.699801 12.364148 6.454758 7.741213 27 C 4.962211 8.051372 10.994284 4.856158 6.813907 28 C 6.065377 9.971513 13.457529 7.380581 8.789974 29 C 6.276753 9.409199 12.205203 6.025947 7.982362 30 C 6.749415 10.294703 13.389472 7.200007 8.901679 31 C 8.172471 11.682661 14.641529 8.428017 10.155220 32 H 2.789560 2.395099 6.057112 3.295463 4.034117 33 H 3.240588 3.871195 7.397572 2.523566 2.072566 34 H 3.183499 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916342 2.506292 5.178961 36 H 4.821516 3.970780 5.429570 3.086544 5.112263 37 H 3.909501 4.675127 7.043736 3.828528 5.900425 38 H 5.132742 4.527242 6.306941 0.971598 2.521957 39 H 6.389905 4.478686 4.486872 2.328356 3.895427 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647372 2.983567 5.846422 4.863022 2.123997 43 H 2.443171 6.796137 11.060210 6.060585 6.583551 44 H 7.927255 5.987041 6.570664 4.656490 3.121264 45 H 4.424297 8.665515 12.604128 6.933568 7.927365 46 H 4.889409 7.439642 10.073822 3.960946 6.203862 47 H 6.763424 10.822331 14.447702 8.406664 9.668278 48 H 7.096960 9.889591 12.319883 6.203439 8.333756 6 7 8 9 10 6 N 0.000000 7 N 5.198912 0.000000 8 N 7.022577 2.251759 0.000000 9 N 7.588298 10.907374 12.993716 0.000000 10 C 3.203597 2.955888 4.401569 10.335887 0.000000 11 C 2.479067 4.452978 5.824481 10.007225 1.553615 12 C 3.571672 2.419928 3.593915 10.417848 1.543447 13 C 4.634498 3.282765 4.147011 11.753340 1.526402 14 C 2.980111 5.376521 6.881291 10.009056 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503386 4.073999 4.243043 12.870079 2.558148 17 C 5.433190 3.603215 4.520623 12.107332 2.540244 18 C 1.375602 6.059645 7.810437 6.845167 4.387777 19 C 6.825217 4.961067 4.703914 14.153525 3.846275 20 C 6.768041 4.570376 4.956956 13.451824 3.829383 21 C 6.077084 2.197288 1.320604 12.465362 3.520356 22 C 2.309027 6.450721 7.899289 7.753629 4.738975 23 C 7.344327 5.143727 5.022612 14.391886 4.310510 24 C 2.447714 6.828966 8.740606 5.378871 5.501703 25 C 6.504346 1.320374 1.351967 12.056193 4.057659 26 C 3.733666 7.964342 9.783084 4.820105 6.772576 27 C 2.818810 6.726055 8.820899 4.821162 5.583821 28 C 4.864074 8.859514 10.766894 3.501709 7.874920 29 C 4.200172 7.760628 9.897485 3.502327 6.874979 30 C 5.054678 8.771981 10.823361 2.586346 7.923599 31 C 6.447315 9.923503 12.000297 1.159432 9.242804 32 H 3.318514 4.918136 5.905809 10.903842 2.133095 33 H 3.009268 2.714333 4.196646 9.447845 2.149971 34 H 3.970104 3.295146 3.911263 11.019808 2.194021 35 H 2.724927 5.315169 7.083208 9.201420 2.808496 36 H 4.012182 5.451107 6.766317 10.954650 2.749904 37 H 3.220532 6.383693 7.831302 10.052209 3.485320 38 H 3.785391 2.023710 4.124757 9.701109 1.926957 39 H 5.190209 3.553066 4.895189 11.388031 2.706831 40 H 7.567105 5.763451 5.184500 15.004687 4.704684 41 H 7.498280 5.178858 5.597481 13.841090 4.699171 42 H 6.380120 3.221573 2.148081 13.023927 3.914671 43 H 3.348277 7.279881 8.623243 7.724595 5.746878 44 H 7.235142 2.096529 2.143890 12.302824 4.891477 45 H 4.094126 8.310551 9.963995 5.620195 7.047812 46 H 2.436318 6.033253 8.186645 5.638311 4.822892 47 H 5.827643 9.779014 11.618097 3.482617 8.843539 48 H 4.826864 7.952472 10.154467 3.483841 7.215643 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844046 4.482838 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659601 4.394540 5.859302 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855181 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792898 2.523498 3.431471 5.994567 5.374464 22 C 3.902165 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159036 6.496033 24 C 4.918520 5.535107 6.990649 5.288246 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147302 6.638946 8.275040 6.577947 4.716044 27 C 5.190248 5.836549 7.009392 5.292782 4.106864 28 C 7.333149 7.781367 9.375353 7.636064 5.959615 29 C 6.548327 7.106715 8.274705 6.556255 5.488580 30 C 7.509682 7.990251 9.379752 7.630771 6.286759 31 C 8.881303 9.318965 10.677023 8.928599 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735308 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647360 6.464767 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756036 6.230383 5.513555 43 H 4.933836 5.327193 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211874 7.010413 45 H 6.334658 6.777504 8.535796 6.905184 4.843901 46 H 4.534673 5.273692 6.173917 4.508246 3.698185 47 H 8.271241 8.664146 10.352616 8.618345 6.853759 48 H 7.007783 7.566692 8.529091 6.864933 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408044 4.183939 6.830058 4.136328 4.805889 22 C 6.629360 7.218011 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712984 1.466531 9.227949 9.081438 25 C 4.524543 4.140082 7.341896 5.119411 4.771201 26 C 9.088657 9.062319 2.503127 10.449567 10.429622 27 C 8.083591 7.493218 2.473752 9.371931 8.858369 28 C 10.279475 10.050054 3.768673 11.630493 11.427489 29 C 9.398906 8.655089 3.749946 10.668657 10.007269 30 C 10.423441 9.872585 4.258851 11.734925 11.240855 31 C 11.765849 11.086573 5.685745 13.061305 12.442732 32 H 2.761964 3.826879 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623411 5.440114 5.704458 34 H 2.948088 4.201563 4.643213 4.234827 5.203655 35 H 4.563081 3.784566 4.041444 5.579342 4.944275 36 H 3.389066 2.933425 5.317399 4.164092 3.785491 37 H 4.564716 4.566465 4.301989 5.517956 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348691 4.695150 7.058877 4.013359 5.210060 43 H 7.541534 8.249668 2.209993 8.886759 9.511148 44 H 5.392499 4.653837 8.080499 5.858781 5.166833 45 H 9.207575 9.450943 2.733346 10.575040 10.795986 46 H 7.326644 6.542190 2.658613 8.566862 7.892342 47 H 11.205723 11.074153 4.641507 12.567284 12.451740 48 H 9.739363 8.740279 4.614599 10.950930 10.054592 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761888 8.799300 0.000000 24 C 7.886258 2.532456 9.735848 0.000000 25 C 2.086434 7.654708 5.205132 8.112653 0.000000 26 C 8.909304 3.020020 11.032711 1.398886 9.209016 27 C 8.119587 3.764359 9.686109 1.398585 8.008268 28 C 9.988964 4.399601 12.127848 2.417355 10.085511 29 C 9.289063 4.943648 10.911617 2.417915 8.997887 30 C 10.165428 5.203435 12.077598 2.792526 9.993136 31 C 11.419097 6.606939 13.342016 4.219440 11.104178 32 H 4.767976 4.222393 4.826353 5.677431 5.908834 33 H 3.239565 3.778678 6.088963 4.650586 3.879577 34 H 2.642877 4.400804 5.188585 5.927315 4.126346 35 H 6.314424 4.843175 5.707568 4.821366 6.492531 36 H 5.973644 5.788563 4.300935 6.341785 6.424287 37 H 6.864326 4.693494 5.911398 5.330647 7.509962 38 H 3.744680 5.588625 5.044688 5.591314 3.222822 39 H 4.670512 7.182331 3.363508 7.316371 4.219319 40 H 4.586927 8.499822 2.156208 9.956154 5.816190 41 H 5.637997 9.353354 2.136689 9.739547 5.280775 42 H 1.077129 6.817868 4.894073 8.228471 3.142867 43 H 7.506549 1.076265 9.766451 2.938547 8.438341 44 H 3.127194 8.502545 5.730909 8.723081 1.077017 45 H 9.006381 2.722206 11.278184 2.156294 9.524934 46 H 7.535301 4.024986 8.783375 2.139035 7.321024 47 H 10.824903 5.058449 13.115068 3.397051 10.979420 48 H 9.656271 5.881783 11.060900 3.397835 9.150878 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366442 33 H 5.699344 4.992708 6.805584 6.223952 7.036267 34 H 6.921587 6.437948 8.156840 7.749699 8.526890 35 H 6.170787 4.572763 7.095826 5.753435 6.921188 36 H 7.649780 6.266603 8.689791 7.495029 8.626090 37 H 6.513922 5.464366 7.587810 6.704139 7.674512 38 H 6.889921 5.285912 7.752684 6.363109 7.526824 39 H 8.694265 6.918759 9.574094 7.988487 9.264272 40 H 11.120962 10.205852 12.350386 11.529918 12.542392 41 H 11.113012 9.383742 12.036152 10.452869 11.739901 42 H 9.186287 8.616908 10.345256 9.841780 10.648074 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822309 8.478633 10.597175 9.359936 10.388443 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353775 3.321063 0.000000 34 H 9.896283 2.563568 1.772995 0.000000 35 H 8.156653 3.051466 4.239083 4.683858 0.000000 36 H 9.894952 2.504063 4.717408 4.515153 1.770931 37 H 8.972068 2.479232 4.892861 4.822441 1.768374 38 H 8.698477 4.021748 2.540862 3.480894 3.450641 39 H 10.410061 4.273446 4.487586 4.651953 3.447232 40 H 13.895257 4.515572 6.118432 4.701897 6.463244 41 H 12.877271 5.761166 6.552453 6.205405 5.490123 42 H 11.947979 4.685825 3.632258 2.541239 6.706204 43 H 6.616600 5.156178 4.594621 5.161000 5.901273 44 H 11.411783 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835719 5.863955 6.895719 6.655756 46 H 4.585743 5.542425 4.546424 5.975036 3.686271 47 H 2.666960 8.938336 7.671307 8.973346 8.122367 48 H 2.667270 8.012598 6.738349 8.308551 5.951014 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987680 6.187950 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208419 6.989265 4.556681 5.338024 4.228546 43 H 6.830613 5.666808 6.563651 8.233914 9.337640 44 H 7.101286 8.264537 3.740180 4.576378 6.584162 45 H 7.984603 6.762862 7.384495 9.194504 11.159277 46 H 5.409915 4.812814 4.422497 5.913451 9.450802 47 H 9.684512 8.516939 8.763535 10.624105 13.250553 48 H 7.715698 7.083211 6.482920 7.969856 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128275 0.000000 43 H 10.392204 7.464404 0.000000 44 H 5.476653 4.155445 9.289781 0.000000 45 H 11.552519 9.163672 2.249090 10.215584 0.000000 46 H 8.370962 8.092449 4.774349 7.763946 4.281442 47 H 13.082163 11.136265 4.693240 11.498791 2.449258 48 H 10.394256 10.294737 6.323541 9.403970 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257871189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859662274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1320. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1320. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2890 1141. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000690 -0.000003351 -0.000002028 2 9 0.000000369 -0.000003530 -0.000000906 3 9 0.000000201 -0.000000195 -0.000000669 4 8 -0.000000318 0.000001482 0.000000651 5 7 -0.000000714 -0.000001735 0.000002913 6 7 0.000000289 0.000000190 -0.000001456 7 7 -0.000000809 -0.000000246 0.000004026 8 7 -0.000001208 -0.000002400 0.000005389 9 7 -0.000000399 0.000005180 0.000000578 10 6 0.000000031 -0.000000302 0.000000000 11 6 0.000000486 -0.000000669 -0.000001904 12 6 -0.000000251 -0.000001888 0.000001340 13 6 0.000000056 -0.000000286 -0.000000193 14 6 0.000000719 0.000001032 -0.000003236 15 6 0.000000501 -0.000001066 -0.000001765 16 6 0.000000225 -0.000001891 -0.000000659 17 6 -0.000000084 0.000001348 0.000000100 18 6 0.000000332 -0.000000650 -0.000001335 19 6 0.000000355 -0.000001908 -0.000000768 20 6 -0.000000034 0.000001418 -0.000000081 21 6 -0.000000752 -0.000003089 0.000003758 22 6 0.000000487 -0.000002473 -0.000001588 23 6 0.000000083 -0.000000225 -0.000000567 24 6 0.000000256 0.000000631 -0.000000898 25 6 -0.000001090 -0.000000786 0.000005148 26 6 0.000000216 -0.000000040 -0.000000942 27 6 -0.000000001 0.000002500 -0.000000545 28 6 0.000000054 0.000001120 -0.000000539 29 6 -0.000000150 0.000003676 -0.000000104 30 6 -0.000000108 0.000003012 -0.000000213 31 6 -0.000000333 0.000004243 0.000000307 32 1 0.000000717 -0.000001927 -0.000002484 33 1 -0.000000341 -0.000001657 0.000001691 34 1 0.000000008 -0.000003300 0.000000731 35 1 0.000000506 0.000002242 -0.000002652 36 1 0.000000732 0.000001335 -0.000003301 37 1 0.000001043 0.000000737 -0.000004554 38 1 -0.000000505 0.000001437 0.000001921 39 1 -0.000000225 0.000002611 0.000000410 40 1 0.000000433 -0.000003184 -0.000001157 41 1 -0.000000172 0.000002698 0.000000116 42 1 -0.000000480 -0.000004377 0.000003024 43 1 0.000000558 -0.000003419 -0.000001679 44 1 -0.000001536 0.000000435 0.000006269 45 1 0.000000397 -0.000001478 -0.000001332 46 1 -0.000000040 0.000003014 -0.000000462 47 1 0.000000127 0.000000599 -0.000000597 48 1 -0.000000319 0.000005132 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000036 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= 1.36D-11 DEPred=-1.29D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.10592755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 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2.10029 A77 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.289911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570499 2.601822 2 9 0 -3.556457 -0.945761 1.733657 3 9 0 -6.924673 -0.955658 -1.506392 4 8 0 -0.782368 0.315553 -1.214380 5 7 0 -2.183195 1.986168 0.810103 6 7 0 1.563178 -1.044155 0.236813 7 7 0 -1.974628 2.727572 -0.298778 8 7 0 -3.796985 3.457330 0.804347 9 7 0 8.658709 0.774858 -1.744833 10 6 0 -1.502786 -0.184659 -0.115628 11 6 0 -0.864155 -1.546698 0.272599 12 6 0 -1.375821 0.813212 1.054997 13 6 0 -2.968340 -0.395537 -0.486549 14 6 0 -0.773670 -2.474243 -0.935799 15 6 0 0.491475 -1.365341 0.888590 16 6 0 -3.929330 -0.768458 0.445786 17 6 0 -3.407584 -0.220033 -1.795905 18 6 0 2.655857 -0.935370 1.065365 19 6 0 -5.260857 -0.963158 0.138689 20 6 0 -4.734910 -0.405256 -2.157413 21 6 0 -3.278573 2.424589 1.443634 22 6 0 2.396178 -1.184055 2.385800 23 6 0 -5.638402 -0.773935 -1.178608 24 6 0 3.952387 -0.572936 0.483675 25 6 0 -2.967418 3.596911 -0.254026 26 6 0 5.120585 -0.540749 1.252545 27 6 0 4.028793 -0.250294 -0.875039 28 6 0 6.331270 -0.193764 0.685551 29 6 0 5.234918 0.097368 -1.453365 30 6 0 6.394923 0.127956 -0.674331 31 6 0 7.643813 0.485031 -1.264970 32 1 0 -1.519383 -1.987157 1.024909 33 1 0 -0.332474 1.112530 1.137388 34 1 0 -1.699292 0.378648 1.995722 35 1 0 -0.097707 -2.051120 -1.674386 36 1 0 -1.754208 -2.608771 -1.389378 37 1 0 -0.395087 -3.448614 -0.632405 38 1 0 -1.020622 1.253169 -1.304465 39 1 0 -2.679143 0.062829 -2.540884 40 1 0 -5.972219 -1.247830 0.898221 41 1 0 -5.068743 -0.268235 -3.174904 42 1 0 -3.646984 1.972236 2.349093 43 1 0 3.070682 -1.162164 3.224197 44 1 0 -3.088521 4.355634 -1.008771 45 1 0 5.089016 -0.794059 2.302682 46 1 0 3.126117 -0.275697 -1.466812 47 1 0 7.228942 -0.172639 1.286113 48 1 0 5.285622 0.346065 -2.503499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522099 4.239977 6.279265 0.000000 5 N 4.942334 3.366750 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075118 4.852508 7 N 5.854573 4.486240 6.287087 2.842119 1.350110 8 N 7.009103 4.506515 5.881871 4.799369 2.183728 9 N 9.329630 12.816813 15.680987 9.467115 11.204546 10 C 3.788356 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343818 2.384487 3.809190 12 C 3.544994 2.882661 6.362340 2.397899 1.444871 13 C 4.969666 2.361766 4.123880 2.411196 2.823168 14 C 3.953964 4.148030 6.361330 2.803684 4.993016 15 C 1.743805 4.156433 7.804039 2.978349 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248165 9.919723 4.310851 5.658354 19 C 6.518451 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126920 4.586536 21 C 5.786238 3.394200 5.781243 4.212376 1.339189 22 C 1.710787 5.992990 10.103444 5.031229 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621299 11.064235 5.107907 6.655895 25 C 6.973533 4.993367 6.160696 4.057590 2.083716 26 C 4.694501 8.699803 12.364147 6.454752 7.741206 27 C 4.962213 8.051397 10.994297 4.856192 6.813976 28 C 6.065377 9.971518 13.457530 7.380581 8.789979 29 C 6.276755 9.409224 12.205218 6.025981 7.982434 30 C 6.749416 10.294719 13.389481 7.200024 8.901719 31 C 8.172472 11.682679 14.641539 8.428037 10.155266 32 H 2.789562 2.395099 6.057115 3.295464 4.034117 33 H 3.240570 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979912 6.916337 2.506294 5.178962 36 H 4.821522 3.970774 5.429566 3.086546 5.112261 37 H 3.909514 4.675123 7.043734 3.828529 5.900425 38 H 5.132728 4.527244 6.306942 0.971598 2.521957 39 H 6.389900 4.478686 4.486872 2.328355 3.895422 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411932 42 H 5.647360 2.983565 5.846415 4.863020 2.123997 43 H 2.443171 6.796140 11.060210 6.060578 6.583545 44 H 7.927238 5.987040 6.570655 4.656487 3.121263 45 H 4.424295 8.665506 12.604121 6.933549 7.927326 46 H 4.889413 7.439676 10.073842 3.961004 6.203964 47 H 6.763422 10.822331 14.447700 8.406657 9.668265 48 H 7.096962 9.889624 12.319903 6.203488 8.333854 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022593 2.251759 0.000000 9 N 7.588300 10.907429 12.993779 0.000000 10 C 3.203605 2.955887 4.401567 10.335907 0.000000 11 C 2.479067 4.452977 5.824479 10.007227 1.553616 12 C 3.571688 2.419927 3.593915 10.417885 1.543447 13 C 4.634503 3.282762 4.147005 11.753356 1.526402 14 C 2.980105 5.376520 6.881287 10.009044 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525775 16 C 5.503392 4.073998 4.243037 12.870095 2.558148 17 C 5.433193 3.603210 4.520613 12.107346 2.540244 18 C 1.375602 6.059655 7.810449 6.845168 4.387781 19 C 6.825221 4.961065 4.703906 14.153539 3.846275 20 C 6.768044 4.570371 4.956944 13.451837 3.829383 21 C 6.077101 2.197288 1.320604 12.465418 3.520354 22 C 2.309027 6.450715 7.899286 7.753629 4.738971 23 C 7.344330 5.143724 5.022602 14.391899 4.310510 24 C 2.447715 6.828989 8.740633 5.378872 5.501712 25 C 6.504362 1.320374 1.351967 12.056257 4.057657 26 C 3.733668 7.964331 9.783077 4.820105 6.772573 27 C 2.818810 6.726130 8.820976 4.821162 5.583850 28 C 4.864076 8.859517 10.766901 3.501709 7.874922 29 C 4.200173 7.760708 9.897570 3.502327 6.875008 30 C 5.054680 8.772025 10.823411 2.586346 7.923616 31 C 6.447316 9.923554 12.000354 1.159432 9.242822 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009290 2.714332 4.196647 9.447888 2.149971 34 H 3.970118 3.295145 3.911263 11.019842 2.194021 35 H 2.724922 5.315169 7.083205 9.201410 2.808496 36 H 4.012177 5.451105 6.766310 10.954640 2.749904 37 H 3.220522 6.383692 7.831298 10.052185 3.485320 38 H 3.785400 2.023709 4.124756 9.701142 1.926958 39 H 5.190212 3.553060 4.895179 11.388045 2.706831 40 H 7.567110 5.763451 5.184495 15.004701 4.704684 41 H 7.498282 5.178852 5.597467 13.841101 4.699171 42 H 6.380136 3.221573 2.148080 13.023979 3.914669 43 H 3.348277 7.279873 8.623239 7.724595 5.746873 44 H 7.235157 2.096529 2.143890 12.302892 4.891474 45 H 4.094129 8.310507 9.963952 5.620195 7.047797 46 H 2.436317 6.033367 8.186757 5.638310 4.822938 47 H 5.827645 9.778997 11.618082 3.482617 8.843534 48 H 4.826863 7.952584 10.154584 3.483841 7.215683 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482840 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394551 5.859305 4.258455 2.213747 19 C 4.437279 4.369051 2.443102 4.855178 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374467 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918521 5.535126 6.990657 5.288241 3.573483 25 C 5.581915 3.463481 3.999214 6.491245 6.155766 26 C 6.147304 6.638941 8.275038 6.577955 4.716045 27 C 5.190248 5.836604 7.009415 5.292758 4.106865 28 C 7.333151 7.781372 9.375355 7.636068 5.959616 29 C 6.548328 7.106770 8.274729 6.556233 5.488581 30 C 7.509684 7.990283 9.379766 7.630762 6.286761 31 C 8.881304 9.319000 10.677038 8.928588 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011095 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714895 3.897702 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647356 6.464769 41 H 5.585544 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756031 6.230379 5.513559 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334662 6.777474 8.535784 6.905205 4.843903 46 H 4.534673 5.273773 6.173952 4.508205 3.698186 47 H 8.271243 8.664137 10.352612 8.618356 6.853760 48 H 7.007784 7.566766 8.529124 6.864899 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616375 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183932 6.830071 4.136322 4.805880 22 C 6.629360 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712989 1.466531 9.227955 9.081442 25 C 4.524540 4.140072 7.341907 5.119406 4.771190 26 C 9.088656 9.062316 2.503127 10.449567 10.429619 27 C 8.083613 7.493238 2.473752 9.371949 8.858385 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398929 8.655109 3.749947 10.668676 10.007286 30 C 10.423455 9.872596 4.258852 11.734937 11.240864 31 C 11.765864 11.086586 5.685746 13.061318 12.442743 32 H 2.761966 3.826882 4.305870 3.979019 4.792619 33 H 4.117499 4.453788 3.623424 5.440114 5.704457 34 H 2.948088 4.201561 4.643224 4.234827 5.203654 35 H 4.563078 3.784565 4.041442 5.579338 4.944272 36 H 3.389060 2.933425 5.317397 4.164087 3.785490 37 H 4.564713 4.566465 4.301985 5.517952 5.515590 38 H 3.951067 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695143 7.058891 4.013353 5.210053 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392495 4.653827 8.080510 5.858776 5.166822 45 H 9.207566 9.450932 2.733346 10.575033 10.795977 46 H 7.326675 6.542220 2.658615 8.566888 7.892367 47 H 11.205720 11.074148 4.641507 12.567282 12.451736 48 H 9.739393 8.740308 4.614599 10.950956 10.054617 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761881 8.799300 0.000000 24 C 7.886283 2.532456 9.735853 0.000000 25 C 2.086434 7.654703 5.205123 8.112678 0.000000 26 C 8.909299 3.020018 11.032710 1.398887 9.209006 27 C 8.119658 3.764361 9.686125 1.398585 8.008347 28 C 9.988971 4.399600 12.127850 2.417356 10.085516 29 C 9.289138 4.943650 10.911634 2.417915 8.997974 30 C 10.165472 5.203435 12.077608 2.792527 9.993185 31 C 11.419148 6.606939 13.342028 4.219440 11.104235 32 H 4.767974 4.222393 4.826356 5.677431 5.908832 33 H 3.239565 3.778674 6.088962 4.650610 3.879576 34 H 2.642878 4.400803 5.188585 5.927333 4.126346 35 H 6.314422 4.843178 5.707565 4.821361 6.492528 36 H 5.973638 5.788565 4.300931 6.341780 6.424282 37 H 6.864324 4.693500 5.911395 5.330637 7.509959 38 H 3.744679 5.588617 5.044689 5.591326 3.222820 39 H 4.670505 7.182326 3.363508 7.316375 4.219308 40 H 4.586923 8.499825 2.156208 9.956161 5.816186 41 H 5.637988 9.353352 2.136689 9.739550 5.280763 42 H 1.077129 6.817868 4.894066 8.228496 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438334 44 H 3.127194 8.502540 5.730900 8.723107 1.077017 45 H 9.006342 2.722202 11.278177 2.156294 9.524888 46 H 7.535402 4.024989 8.783399 2.139035 7.321142 47 H 10.824891 5.058447 13.115066 3.397051 10.979403 48 H 9.656374 5.881785 11.060924 3.397835 9.151000 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699338 4.992775 6.805589 6.224019 7.036305 34 H 6.921584 6.437996 8.156845 7.749747 8.526919 35 H 6.170796 4.572738 7.095831 5.753412 6.921180 36 H 7.649788 6.266583 8.689795 7.495009 8.626083 37 H 6.513935 5.464324 7.587815 6.704097 7.674493 38 H 6.889911 5.285962 7.752683 6.363162 7.526851 39 H 8.694260 6.918778 9.574093 7.988507 9.264282 40 H 11.120963 10.205870 12.350390 11.529936 12.542404 41 H 11.113009 9.383755 12.036152 10.452884 11.739909 42 H 9.186283 8.616973 10.345264 9.841850 10.648116 43 H 2.911301 4.307345 4.244286 5.305650 5.283324 44 H 9.822298 8.478716 10.597179 9.360028 10.388495 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353816 3.321063 0.000000 34 H 9.896314 2.563567 1.772995 0.000000 35 H 8.156643 3.051466 4.239088 4.683859 0.000000 36 H 9.894943 2.504063 4.717409 4.515151 1.770931 37 H 8.972047 2.479231 4.892864 4.822441 1.768374 38 H 8.698508 4.021748 2.540861 3.480893 3.450643 39 H 10.410074 4.273449 4.487584 4.651951 3.447232 40 H 13.895270 4.515574 6.118433 4.701898 6.463240 41 H 12.877280 5.761170 6.552451 6.205404 5.490121 42 H 11.948027 4.685823 3.632258 2.541240 6.706202 43 H 6.616601 5.156178 4.594614 5.160998 5.901275 44 H 11.411845 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863919 6.895693 6.655777 46 H 4.585742 5.542421 4.546524 5.975105 3.686225 47 H 2.666960 8.938338 7.671296 8.973339 8.122379 48 H 2.667270 8.012595 6.738437 8.308614 5.950980 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052690 4.603198 2.386699 0.000000 40 H 4.987673 6.187945 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208413 6.989261 4.556679 5.338017 4.228542 43 H 6.830616 5.666814 6.563641 8.233909 9.337642 44 H 7.101280 8.264534 3.740178 4.576367 6.584158 45 H 7.984622 6.762897 7.384465 9.194491 11.159271 46 H 5.409880 4.812745 4.422582 5.913482 9.450827 47 H 9.684522 8.516956 8.763522 10.624099 13.250552 48 H 7.715668 7.083152 6.482996 7.969887 11.868074 41 42 43 44 45 41 H 0.000000 42 H 6.128267 0.000000 43 H 10.392201 7.464403 0.000000 44 H 5.476639 4.155445 9.289773 0.000000 45 H 11.552510 9.163636 2.249081 10.215535 0.000000 46 H 8.370983 8.092542 4.774355 7.764068 4.281443 47 H 13.082158 11.136255 4.693235 11.498773 2.449257 48 H 10.394278 10.294831 6.323545 9.404102 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251934728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853725762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000627 -0.000003297 -0.000002131 2 9 0.000000425 -0.000003549 -0.000000901 3 9 0.000000123 -0.000000199 -0.000000703 4 8 -0.000000129 0.000001355 0.000000612 5 7 -0.000000466 -0.000001857 0.000002980 6 7 0.000000360 0.000000173 -0.000001350 7 7 -0.000001176 -0.000000241 0.000004104 8 7 -0.000001068 -0.000002187 0.000004867 9 7 -0.000000410 0.000005233 0.000000599 10 6 -0.000000020 -0.000000373 -0.000000010 11 6 0.000000516 -0.000000642 -0.000001941 12 6 -0.000000207 -0.000001881 0.000001368 13 6 0.000000059 -0.000000321 -0.000000251 14 6 0.000000692 0.000001021 -0.000003158 15 6 0.000000420 -0.000001076 -0.000001752 16 6 0.000000322 -0.000001887 -0.000000638 17 6 -0.000000084 0.000001341 0.000000089 18 6 0.000000406 -0.000000537 -0.000001317 19 6 0.000000196 -0.000001916 -0.000000843 20 6 -0.000000048 0.000001404 -0.000000083 21 6 -0.000000632 -0.000003104 0.000003672 22 6 0.000000562 -0.000002512 -0.000001732 23 6 0.000000208 -0.000000216 -0.000000510 24 6 0.000000110 0.000000608 -0.000000951 25 6 -0.000001234 -0.000000529 0.000005355 26 6 0.000000231 -0.000000060 -0.000001009 27 6 -0.000000033 0.000002502 -0.000000399 28 6 0.000000090 0.000001112 -0.000000594 29 6 -0.000000196 0.000003706 -0.000000103 30 6 -0.000000126 0.000002990 -0.000000046 31 6 -0.000000218 0.000004201 0.000000213 32 1 0.000000657 -0.000001878 -0.000002474 33 1 -0.000000302 -0.000001689 0.000001679 34 1 -0.000000034 -0.000003284 0.000000818 35 1 0.000000527 0.000002274 -0.000002681 36 1 0.000000709 0.000001322 -0.000003327 37 1 0.000001051 0.000000727 -0.000004567 38 1 -0.000000551 0.000001452 0.000001929 39 1 -0.000000250 0.000002592 0.000000421 40 1 0.000000438 -0.000003177 -0.000001141 41 1 -0.000000170 0.000002691 0.000000138 42 1 -0.000000560 -0.000004448 0.000003195 43 1 0.000000585 -0.000003425 -0.000001666 44 1 -0.000001524 0.000000323 0.000006379 45 1 0.000000385 -0.000001523 -0.000001288 46 1 -0.000000047 0.000003036 -0.000000466 47 1 0.000000105 0.000000581 -0.000000623 48 1 -0.000000319 0.000005166 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006379 RMS 0.000001891 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 0.000000039 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 1.23D-11 DEPred=-1.29D-11 R=-9.52D-01 Trust test=-9.52D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.19535303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -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 0.000248 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.214066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570522 2.601826 2 9 0 -3.556454 -0.945741 1.733664 3 9 0 -6.924679 -0.955652 -1.506376 4 8 0 -0.782365 0.315528 -1.214391 5 7 0 -2.183176 1.986171 0.810082 6 7 0 1.563172 -1.044160 0.236819 7 7 0 -1.974608 2.727563 -0.298807 8 7 0 -3.796953 3.457348 0.804320 9 7 0 8.658687 0.774912 -1.744824 10 6 0 -1.502784 -0.184670 -0.115632 11 6 0 -0.864159 -1.546709 0.272606 12 6 0 -1.375810 0.813211 1.054983 13 6 0 -2.968340 -0.395543 -0.486548 14 6 0 -0.773678 -2.474264 -0.935785 15 6 0 0.491470 -1.365352 0.888596 16 6 0 -3.929329 -0.768449 0.445792 17 6 0 -3.407585 -0.220051 -1.795906 18 6 0 2.655853 -0.935380 1.065370 19 6 0 -5.260858 -0.963145 0.138702 20 6 0 -4.734913 -0.405271 -2.157408 21 6 0 -3.278546 2.424607 1.443614 22 6 0 2.396176 -1.184075 2.385804 23 6 0 -5.638405 -0.773934 -1.178597 24 6 0 3.952380 -0.572936 0.483680 25 6 0 -2.967390 3.596913 -0.254057 26 6 0 5.120589 -0.540803 1.252536 27 6 0 4.028771 -0.250229 -0.875019 28 6 0 6.331270 -0.193804 0.685543 29 6 0 5.234892 0.097447 -1.453343 30 6 0 6.394908 0.127983 -0.674324 31 6 0 7.643795 0.485073 -1.264962 32 1 0 -1.519390 -1.987158 1.024919 33 1 0 -0.332460 1.112522 1.137368 34 1 0 -1.699281 0.378658 1.995713 35 1 0 -0.097713 -2.051150 -1.674375 36 1 0 -1.754217 -2.608791 -1.389363 37 1 0 -0.395099 -3.448634 -0.632382 38 1 0 -1.020615 1.253144 -1.304485 39 1 0 -2.679144 0.062798 -2.540889 40 1 0 -5.972220 -1.247804 0.898238 41 1 0 -5.068748 -0.268260 -3.174900 42 1 0 -3.646958 1.972265 2.349079 43 1 0 3.070682 -1.162185 3.224200 44 1 0 -3.088489 4.355630 -1.008808 45 1 0 5.089030 -0.794168 2.302660 46 1 0 3.126086 -0.275592 -1.466780 47 1 0 7.228950 -0.172721 1.286094 48 1 0 5.285585 0.346196 -2.503466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522109 4.239976 6.279265 0.000000 5 N 4.942350 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334867 8.665459 3.075111 4.852490 7 N 5.854590 4.486239 6.287090 2.842120 1.350110 8 N 7.009117 4.506518 5.881884 4.799371 2.183729 9 N 9.329629 12.816794 15.680976 9.467094 11.204494 10 C 3.788365 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545009 2.882660 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953957 4.148033 6.361334 2.803683 4.993016 15 C 1.743805 4.156429 7.804038 2.978350 4.288660 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248158 9.919721 4.310849 5.658341 19 C 6.518452 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786252 3.394202 5.781252 4.212378 1.339189 22 C 1.710787 5.992987 10.103443 5.031236 5.788249 23 C 7.460362 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621288 11.064231 5.107898 6.655871 25 C 6.973549 4.993369 6.160705 4.057593 2.083716 26 C 4.694502 8.699800 12.364148 6.454757 7.741210 27 C 4.962211 8.051372 10.994284 4.856159 6.813907 28 C 6.065377 9.971512 13.457529 7.380580 8.789971 29 C 6.276753 9.409199 12.205204 6.025947 7.982362 30 C 6.749415 10.294702 13.389472 7.200007 8.901677 31 C 8.172471 11.682660 14.641530 8.428017 10.155218 32 H 2.789560 2.395099 6.057112 3.295463 4.034118 33 H 3.240588 3.871195 7.397572 2.523566 2.072565 34 H 3.183499 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916342 2.506292 5.178961 36 H 4.821516 3.970780 5.429571 3.086544 5.112264 37 H 3.909501 4.675127 7.043737 3.828528 5.900426 38 H 5.132742 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895427 40 H 6.936101 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647371 2.983568 5.846425 4.863023 2.123997 43 H 2.443171 6.796136 11.060209 6.060586 6.583550 44 H 7.927255 5.987042 6.570665 4.656489 3.121264 45 H 4.424297 8.665513 12.604127 6.933567 7.927361 46 H 4.889409 7.439642 10.073823 3.960948 6.203864 47 H 6.763424 10.822330 14.447702 8.406663 9.668274 48 H 7.096960 9.889592 12.319884 6.203441 8.333757 6 7 8 9 10 6 N 0.000000 7 N 5.198911 0.000000 8 N 7.022576 2.251759 0.000000 9 N 7.588298 10.907372 12.993713 0.000000 10 C 3.203597 2.955888 4.401570 10.335887 0.000000 11 C 2.479067 4.452978 5.824481 10.007225 1.553615 12 C 3.571671 2.419928 3.593915 10.417846 1.543447 13 C 4.634498 3.282764 4.147012 11.753340 1.526402 14 C 2.980112 5.376521 6.881292 10.009056 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503386 4.073998 4.243044 12.870079 2.558147 17 C 5.433190 3.603215 4.520624 12.107332 2.540244 18 C 1.375602 6.059645 7.810435 6.845167 4.387777 19 C 6.825217 4.961066 4.703915 14.153525 3.846275 20 C 6.768041 4.570376 4.956958 13.451825 3.829383 21 C 6.077083 2.197287 1.320604 12.465359 3.520357 22 C 2.309027 6.450721 7.899288 7.753629 4.738975 23 C 7.344327 5.143727 5.022614 14.391887 4.310510 24 C 2.447714 6.828965 8.740604 5.378871 5.501703 25 C 6.504346 1.320374 1.351967 12.056191 4.057659 26 C 3.733666 7.964339 9.783080 4.820106 6.772575 27 C 2.818810 6.726055 8.820899 4.821162 5.583821 28 C 4.864074 8.859511 10.766890 3.501709 7.874920 29 C 4.200172 7.760628 9.897485 3.502327 6.874979 30 C 5.054678 8.771980 10.823359 2.586346 7.923599 31 C 6.447315 9.923502 12.000294 1.159432 9.242803 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009267 2.714334 4.196646 9.447844 2.149971 34 H 3.970103 3.295146 3.911263 11.019807 2.194021 35 H 2.724928 5.315168 7.083209 9.201421 2.808496 36 H 4.012182 5.451106 6.766318 10.954651 2.749904 37 H 3.220533 6.383692 7.831303 10.052210 3.485320 38 H 3.785391 2.023709 4.124757 9.701108 1.926957 39 H 5.190209 3.553066 4.895190 11.388031 2.706831 40 H 7.567105 5.763451 5.184502 15.004686 4.704684 41 H 7.498281 5.178858 5.597482 13.841091 4.699171 42 H 6.380119 3.221573 2.148081 13.023925 3.914671 43 H 3.348277 7.279881 8.623242 7.724595 5.746878 44 H 7.235142 2.096529 2.143890 12.302822 4.891477 45 H 4.094126 8.310547 9.963990 5.620195 7.047810 46 H 2.436318 6.033256 8.186648 5.638311 4.822893 47 H 5.827643 9.779010 11.618091 3.482617 8.843538 48 H 4.826864 7.952473 10.154468 3.483841 7.215644 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659602 4.394540 5.859302 4.258458 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124948 21 C 4.792899 2.523497 3.431472 5.994568 5.374464 22 C 3.902165 4.470807 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159036 6.496033 24 C 4.918520 5.535106 6.990649 5.288247 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147302 6.638944 8.275040 6.577948 4.716044 27 C 5.190248 5.836549 7.009393 5.292782 4.106864 28 C 7.333149 7.781365 9.375353 7.636065 5.959615 29 C 6.548327 7.106715 8.274706 6.556255 5.488580 30 C 7.509682 7.990250 9.379752 7.630772 6.286760 31 C 8.881303 9.318964 10.677023 8.928599 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623092 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884033 40 H 5.154905 5.039776 3.415740 5.647361 6.464766 41 H 5.585543 5.718328 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756038 6.230384 5.513555 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211874 7.010413 45 H 6.334659 6.777501 8.535795 6.905186 4.843901 46 H 4.534673 5.273694 6.173919 4.508245 3.698185 47 H 8.271241 8.664143 10.352615 8.618347 6.853759 48 H 7.007783 7.566693 8.529092 6.864932 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408045 4.183940 6.830056 4.136329 4.805890 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712984 1.466531 9.227948 9.081438 25 C 4.524544 4.140082 7.341895 5.119412 4.771201 26 C 9.088656 9.062319 2.503127 10.449566 10.429621 27 C 8.083591 7.493219 2.473752 9.371931 8.858370 28 C 10.279474 10.050053 3.768673 11.630493 11.427489 29 C 9.398907 8.655090 3.749946 10.668657 10.007270 30 C 10.423441 9.872586 4.258851 11.734925 11.240855 31 C 11.765849 11.086573 5.685746 13.061305 12.442732 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623410 5.440114 5.704458 34 H 2.948088 4.201563 4.643212 4.234827 5.203655 35 H 4.563081 3.784566 4.041444 5.579343 4.944275 36 H 3.389066 2.933425 5.317399 4.164093 3.785491 37 H 4.564716 4.566465 4.301990 5.517956 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635345 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348693 4.695151 7.058876 4.013361 5.210062 43 H 7.541533 8.249668 2.209993 8.886758 9.511148 44 H 5.392500 4.653837 8.080499 5.858782 5.166834 45 H 9.207574 9.450943 2.733346 10.575039 10.795986 46 H 7.326645 6.542191 2.658613 8.566863 7.892344 47 H 11.205722 11.074152 4.641507 12.567283 12.451739 48 H 9.739364 8.740280 4.614599 10.950931 10.054594 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761890 8.799299 0.000000 24 C 7.886256 2.532456 9.735848 0.000000 25 C 2.086434 7.654708 5.205132 8.112651 0.000000 26 C 8.909301 3.020020 11.032711 1.398886 9.209012 27 C 8.119587 3.764359 9.686110 1.398585 8.008268 28 C 9.988960 4.399601 12.127848 2.417355 10.085507 29 C 9.289062 4.943648 10.911617 2.417915 8.997888 30 C 10.165425 5.203435 12.077598 2.792527 9.993134 31 C 11.419094 6.606939 13.342016 4.219440 11.104176 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239565 3.778678 6.088963 4.650584 3.879577 34 H 2.642877 4.400804 5.188585 5.927314 4.126346 35 H 6.314424 4.843176 5.707569 4.821366 6.492531 36 H 5.973646 5.788563 4.300935 6.341785 6.424288 37 H 6.864327 4.693494 5.911398 5.330648 7.509962 38 H 3.744680 5.588625 5.044688 5.591313 3.222822 39 H 4.670513 7.182331 3.363508 7.316372 4.219319 40 H 4.586929 8.499821 2.156208 9.956153 5.816190 41 H 5.637999 9.353354 2.136689 9.739547 5.280775 42 H 1.077129 6.817866 4.894075 8.228469 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438341 44 H 3.127194 8.502545 5.730909 8.723080 1.077017 45 H 9.006376 2.722205 11.278184 2.156294 9.524930 46 H 7.535303 4.024986 8.783376 2.139035 7.321027 47 H 10.824898 5.058449 13.115068 3.397051 10.979415 48 H 9.656272 5.881783 11.060901 3.397835 9.150880 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490507 8.366442 33 H 5.699341 4.992708 6.805581 6.223952 7.036265 34 H 6.921585 6.437948 8.156838 7.749699 8.526889 35 H 6.170788 4.572763 7.095828 5.753435 6.921189 36 H 7.649781 6.266603 8.689792 7.495029 8.626091 37 H 6.513924 5.464366 7.587812 6.704139 7.674513 38 H 6.889919 5.285913 7.752682 6.363110 7.526824 39 H 8.694265 6.918760 9.574094 7.988488 9.264273 40 H 11.120961 10.205852 12.350385 11.529918 12.542392 41 H 11.113013 9.383743 12.036153 10.452871 11.739902 42 H 9.186283 8.616908 10.345252 9.841780 10.648071 43 H 2.911305 4.307342 4.244288 5.305648 5.283323 44 H 9.822306 8.478634 10.597171 9.359937 10.388441 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353773 3.321063 0.000000 34 H 9.896282 2.563569 1.772995 0.000000 35 H 8.156654 3.051466 4.239083 4.683858 0.000000 36 H 9.894953 2.504063 4.717408 4.515154 1.770931 37 H 8.972069 2.479232 4.892861 4.822441 1.768374 38 H 8.698477 4.021748 2.540862 3.480894 3.450641 39 H 10.410062 4.273446 4.487586 4.651953 3.447232 40 H 13.895257 4.515572 6.118432 4.701897 6.463244 41 H 12.877272 5.761166 6.552453 6.205405 5.490124 42 H 11.947976 4.685826 3.632258 2.541239 6.706205 43 H 6.616601 5.156178 4.594620 5.161000 5.901273 44 H 11.411781 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835719 5.863951 6.895716 6.655758 46 H 4.585743 5.542424 4.546426 5.975037 3.686270 47 H 2.666960 8.938336 7.671303 8.973343 8.122369 48 H 2.667270 8.012598 6.738350 8.308551 5.951014 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386700 0.000000 40 H 4.987681 6.187950 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208421 6.989266 4.556681 5.338026 4.228549 43 H 6.830613 5.666808 6.563651 8.233914 9.337639 44 H 7.101286 8.264537 3.740180 4.576378 6.584163 45 H 7.984605 6.762864 7.384493 9.194503 11.159276 46 H 5.409914 4.812812 4.422500 5.913452 9.450803 47 H 9.684513 8.516941 8.763534 10.624105 13.250552 48 H 7.715697 7.083210 6.482922 7.969858 11.868050 41 42 43 44 45 41 H 0.000000 42 H 6.128277 0.000000 43 H 10.392204 7.464402 0.000000 44 H 5.476653 4.155445 9.289781 0.000000 45 H 11.552519 9.163667 2.249089 10.215579 0.000000 46 H 8.370964 8.092451 4.774350 7.763949 4.281442 47 H 13.082162 11.136260 4.693239 11.498787 2.449257 48 H 10.394258 10.294738 6.323541 9.403972 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898397 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9257861335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859652434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3140 617. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000700 -0.000003356 -0.000002000 2 9 0.000000373 -0.000003525 -0.000000923 3 9 0.000000222 -0.000000191 -0.000000669 4 8 -0.000000311 0.000001452 0.000000626 5 7 -0.000000804 -0.000001773 0.000003044 6 7 0.000000281 0.000000184 -0.000001465 7 7 -0.000000698 -0.000000241 0.000003940 8 7 -0.000001139 -0.000002512 0.000005437 9 7 -0.000000415 0.000005177 0.000000585 10 6 0.000000057 -0.000000294 -0.000000003 11 6 0.000000470 -0.000000687 -0.000001903 12 6 -0.000000245 -0.000001916 0.000001330 13 6 0.000000066 -0.000000290 -0.000000132 14 6 0.000000721 0.000001037 -0.000003238 15 6 0.000000541 -0.000001036 -0.000001781 16 6 0.000000174 -0.000001900 -0.000000644 17 6 -0.000000083 0.000001353 0.000000067 18 6 0.000000276 -0.000000662 -0.000001354 19 6 0.000000392 -0.000001899 -0.000000781 20 6 -0.000000063 0.000001416 -0.000000094 21 6 -0.000000803 -0.000003010 0.000003710 22 6 0.000000473 -0.000002470 -0.000001562 23 6 0.000000067 -0.000000238 -0.000000529 24 6 0.000000266 0.000000634 -0.000000908 25 6 -0.000001203 -0.000000708 0.000005173 26 6 0.000000238 -0.000000043 -0.000000916 27 6 0.000000011 0.000002512 -0.000000582 28 6 0.000000068 0.000001125 -0.000000552 29 6 -0.000000140 0.000003678 -0.000000094 30 6 -0.000000123 0.000003014 -0.000000228 31 6 -0.000000323 0.000004241 0.000000305 32 1 0.000000715 -0.000001929 -0.000002484 33 1 -0.000000321 -0.000001656 0.000001689 34 1 0.000000002 -0.000003292 0.000000732 35 1 0.000000508 0.000002242 -0.000002650 36 1 0.000000728 0.000001334 -0.000003302 37 1 0.000001041 0.000000741 -0.000004553 38 1 -0.000000515 0.000001451 0.000001921 39 1 -0.000000209 0.000002621 0.000000397 40 1 0.000000440 -0.000003181 -0.000001166 41 1 -0.000000169 0.000002700 0.000000112 42 1 -0.000000454 -0.000004361 0.000002979 43 1 0.000000562 -0.000003420 -0.000001673 44 1 -0.000001523 0.000000424 0.000006266 45 1 0.000000392 -0.000001480 -0.000001326 46 1 -0.000000045 0.000003011 -0.000000456 47 1 0.000000125 0.000000597 -0.000000593 48 1 -0.000000322 0.000005127 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000041 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -2.50D-11 DEPred=-1.21D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.50851799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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-0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.403838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570496 2.601822 2 9 0 -3.556457 -0.945763 1.733656 3 9 0 -6.924673 -0.955659 -1.506394 4 8 0 -0.782368 0.315555 -1.214379 5 7 0 -2.183197 1.986168 0.810105 6 7 0 1.563179 -1.044154 0.236812 7 7 0 -1.974629 2.727573 -0.298775 8 7 0 -3.796989 3.457329 0.804348 9 7 0 8.658711 0.774852 -1.744835 10 6 0 -1.502786 -0.184658 -0.115627 11 6 0 -0.864154 -1.546697 0.272599 12 6 0 -1.375823 0.813212 1.054998 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773669 -2.474241 -0.935799 15 6 0 0.491475 -1.365339 0.888590 16 6 0 -3.929330 -0.768459 0.445785 17 6 0 -3.407583 -0.220031 -1.795905 18 6 0 2.655858 -0.935369 1.065365 19 6 0 -5.260857 -0.963160 0.138688 20 6 0 -4.734909 -0.405255 -2.157414 21 6 0 -3.278576 2.424587 1.443636 22 6 0 2.396178 -1.184053 2.385800 23 6 0 -5.638401 -0.773936 -1.178610 24 6 0 3.952388 -0.572936 0.483674 25 6 0 -2.967421 3.596912 -0.254023 26 6 0 5.120585 -0.540746 1.252545 27 6 0 4.028795 -0.250299 -0.875041 28 6 0 6.331270 -0.193762 0.685551 29 6 0 5.234920 0.097362 -1.453366 30 6 0 6.394924 0.127953 -0.674332 31 6 0 7.643815 0.485027 -1.264971 32 1 0 -1.519382 -1.987156 1.024909 33 1 0 -0.332476 1.112531 1.137390 34 1 0 -1.699293 0.378648 1.995723 35 1 0 -0.097707 -2.051117 -1.674386 36 1 0 -1.754207 -2.608769 -1.389378 37 1 0 -0.395086 -3.448612 -0.632406 38 1 0 -1.020622 1.253171 -1.304463 39 1 0 -2.679142 0.062832 -2.540883 40 1 0 -5.972219 -1.247833 0.898219 41 1 0 -5.068742 -0.268233 -3.174905 42 1 0 -3.646988 1.972233 2.349094 43 1 0 3.070682 -1.162161 3.224197 44 1 0 -3.088524 4.355634 -1.008768 45 1 0 5.089015 -0.794051 2.302683 46 1 0 3.126119 -0.275704 -1.466814 47 1 0 7.228941 -0.172634 1.286114 48 1 0 5.285625 0.346055 -2.503501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522098 4.239977 6.279265 0.000000 5 N 4.942333 3.366750 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665461 3.075119 4.852510 7 N 5.854571 4.486240 6.287087 2.842120 1.350110 8 N 7.009101 4.506515 5.881870 4.799368 2.183728 9 N 9.329630 12.816815 15.680987 9.467117 11.204552 10 C 3.788355 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544993 2.882661 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148030 6.361330 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978349 4.288663 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248166 9.919723 4.310851 5.658355 19 C 6.518451 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586536 21 C 5.786237 3.394199 5.781242 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031229 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621300 11.064235 5.107907 6.655898 25 C 6.973531 4.993368 6.160695 4.057590 2.083715 26 C 4.694501 8.699803 12.364147 6.454752 7.741207 27 C 4.962213 8.051399 10.994298 4.856195 6.813982 28 C 6.065377 9.971519 13.457531 7.380582 8.789981 29 C 6.276755 9.409226 12.205219 6.025984 7.982441 30 C 6.749416 10.294720 13.389481 7.200026 8.901724 31 C 8.172472 11.682681 14.641540 8.428039 10.155271 32 H 2.789562 2.395099 6.057115 3.295464 4.034117 33 H 3.240569 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979911 6.916337 2.506294 5.178962 36 H 4.821522 3.970773 5.429565 3.086547 5.112261 37 H 3.909515 4.675123 7.043733 3.828529 5.900425 38 H 5.132727 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895422 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647359 2.983564 5.846413 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060577 6.583545 44 H 7.927237 5.987041 6.570655 4.656487 3.121263 45 H 4.424295 8.665506 12.604121 6.933548 7.927325 46 H 4.889413 7.439678 10.073843 3.961008 6.203972 47 H 6.763422 10.822331 14.447699 8.406656 9.668266 48 H 7.096962 9.889627 12.319905 6.203491 8.333862 6 7 8 9 10 6 N 0.000000 7 N 5.198929 0.000000 8 N 7.022595 2.251759 0.000000 9 N 7.588300 10.907435 12.993786 0.000000 10 C 3.203605 2.955887 4.401566 10.335908 0.000000 11 C 2.479067 4.452978 5.824479 10.007227 1.553616 12 C 3.571690 2.419927 3.593915 10.417889 1.543447 13 C 4.634503 3.282763 4.147004 11.753358 1.526402 14 C 2.980105 5.376521 6.881286 10.009043 2.538993 15 C 1.294806 4.923762 6.454157 8.844156 2.525775 16 C 5.503392 4.073998 4.243037 12.870097 2.558148 17 C 5.433194 3.603210 4.520611 12.107347 2.540244 18 C 1.375602 6.059656 7.810451 6.845168 4.387781 19 C 6.825221 4.961066 4.703905 14.153540 3.846275 20 C 6.768044 4.570371 4.956943 13.451838 3.829383 21 C 6.077103 2.197288 1.320604 12.465424 3.520354 22 C 2.309027 6.450714 7.899286 7.753629 4.738971 23 C 7.344331 5.143724 5.022601 14.391900 4.310510 24 C 2.447715 6.828991 8.740636 5.378872 5.501713 25 C 6.504364 1.320374 1.351967 12.056263 4.057656 26 C 3.733668 7.964331 9.783078 4.820105 6.772573 27 C 2.818810 6.726136 8.820983 4.821162 5.583852 28 C 4.864076 8.859518 10.766904 3.501709 7.874923 29 C 4.200173 7.760715 9.897577 3.502327 6.875010 30 C 5.054680 8.772029 10.823416 2.586346 7.923617 31 C 6.447317 9.923559 12.000361 1.159432 9.242823 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009292 2.714332 4.196647 9.447893 2.149971 34 H 3.970120 3.295145 3.911263 11.019846 2.194021 35 H 2.724921 5.315169 7.083205 9.201409 2.808496 36 H 4.012177 5.451105 6.766309 10.954639 2.749904 37 H 3.220521 6.383692 7.831297 10.052183 3.485320 38 H 3.785401 2.023709 4.124756 9.701145 1.926958 39 H 5.190212 3.553059 4.895178 11.388046 2.706831 40 H 7.567110 5.763451 5.184494 15.004702 4.704684 41 H 7.498282 5.178852 5.597465 13.841101 4.699171 42 H 6.380138 3.221573 2.148080 13.023985 3.914668 43 H 3.348277 7.279872 8.623239 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302899 4.891474 45 H 4.094129 8.310505 9.963950 5.620195 7.047796 46 H 2.436317 6.033376 8.186766 5.638310 4.822941 47 H 5.827646 9.778997 11.618084 3.482617 8.843534 48 H 4.826863 7.952593 10.154593 3.483841 7.215686 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844043 4.482840 17 C 3.536634 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394552 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855177 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431465 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918521 5.535129 6.990657 5.288240 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638942 8.275038 6.577955 4.716045 27 C 5.190248 5.836608 7.009417 5.292756 4.106865 28 C 7.333151 7.781373 9.375356 7.636068 5.959616 29 C 6.548328 7.106775 8.274731 6.556231 5.488581 30 C 7.509684 7.990286 9.379767 7.630761 6.286761 31 C 8.881305 9.319004 10.677040 8.928587 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011096 35 H 2.152355 4.157824 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756030 6.230378 5.513559 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436400 4.443110 4.781295 7.211871 7.010413 45 H 6.334662 6.777473 8.535784 6.905206 4.843904 46 H 4.534673 5.273780 6.173955 4.508202 3.698186 47 H 8.271243 8.664137 10.352612 8.618357 6.853760 48 H 7.007784 7.566772 8.529127 6.864897 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408039 4.183930 6.830073 4.136321 4.805879 22 C 6.629360 7.218008 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712989 1.466531 9.227956 9.081442 25 C 4.524540 4.140072 7.341908 5.119406 4.771189 26 C 9.088657 9.062316 2.503127 10.449567 10.429619 27 C 8.083614 7.493239 2.473752 9.371950 8.858386 28 C 10.279478 10.050054 3.768673 11.630496 11.427489 29 C 9.398931 8.655110 3.749947 10.668677 10.007287 30 C 10.423456 9.872597 4.258852 11.734938 11.240864 31 C 11.765866 11.086587 5.685746 13.061319 12.442744 32 H 2.761966 3.826882 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623426 5.440114 5.704457 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563077 3.784564 4.041441 5.579337 4.944272 36 H 3.389059 2.933425 5.317396 4.164085 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348685 4.695141 7.058893 4.013352 5.210051 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392496 4.653826 8.080511 5.858776 5.166821 45 H 9.207566 9.450931 2.733346 10.575033 10.795976 46 H 7.326677 6.542222 2.658615 8.566889 7.892368 47 H 11.205721 11.074148 4.641507 12.567282 12.451735 48 H 9.739395 8.740310 4.614599 10.950958 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761880 8.799300 0.000000 24 C 7.886287 2.532456 9.735853 0.000000 25 C 2.086434 7.654703 5.205123 8.112681 0.000000 26 C 8.909300 3.020018 11.032710 1.398887 9.209007 27 C 8.119664 3.764361 9.686126 1.398585 8.008354 28 C 9.988973 4.399599 12.127850 2.417356 10.085518 29 C 9.289145 4.943650 10.911635 2.417915 8.997982 30 C 10.165477 5.203435 12.077609 2.792527 9.993190 31 C 11.419154 6.606940 13.342028 4.219441 11.104241 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778674 6.088962 4.650613 3.879576 34 H 2.642878 4.400804 5.188585 5.927336 4.126345 35 H 6.314422 4.843178 5.707564 4.821360 6.492528 36 H 5.973637 5.788565 4.300930 6.341780 6.424281 37 H 6.864323 4.693500 5.911395 5.330635 7.509959 38 H 3.744679 5.588616 5.044689 5.591327 3.222820 39 H 4.670503 7.182326 3.363508 7.316375 4.219307 40 H 4.586923 8.499825 2.156208 9.956162 5.816186 41 H 5.637987 9.353351 2.136689 9.739550 5.280762 42 H 1.077129 6.817869 4.894064 8.228499 3.142866 43 H 7.506546 1.076265 9.766451 2.938547 8.438334 44 H 3.127194 8.502539 5.730900 8.723109 1.077017 45 H 9.006341 2.722202 11.278177 2.156294 9.524886 46 H 7.535410 4.024990 8.783400 2.139035 7.321151 47 H 10.824892 5.058446 13.115065 3.397051 10.979404 48 H 9.656382 5.881785 11.060925 3.397835 9.151010 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699339 4.992781 6.805591 6.224025 7.036309 34 H 6.921585 6.438001 8.156847 7.749752 8.526922 35 H 6.170796 4.572736 7.095831 5.753410 6.921179 36 H 7.649788 6.266581 8.689795 7.495008 8.626082 37 H 6.513935 5.464320 7.587814 6.704093 7.674491 38 H 6.889910 5.285966 7.752683 6.363166 7.526853 39 H 8.694260 6.918779 9.574093 7.988509 9.264283 40 H 11.120963 10.205871 12.350390 11.529938 12.542405 41 H 11.113009 9.383756 12.036151 10.452885 11.739909 42 H 9.186284 8.616979 10.345267 9.841856 10.648121 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822299 8.478722 10.597181 9.360036 10.388500 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353820 3.321063 0.000000 34 H 9.896318 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894942 2.504063 4.717410 4.515151 1.770931 37 H 8.972044 2.479231 4.892864 4.822441 1.768374 38 H 8.698510 4.021748 2.540861 3.480893 3.450643 39 H 10.410074 4.273450 4.487584 4.651950 3.447232 40 H 13.895272 4.515574 6.118433 4.701898 6.463239 41 H 12.877281 5.761171 6.552451 6.205403 5.490120 42 H 11.948032 4.685822 3.632259 2.541240 6.706201 43 H 6.616601 5.156178 4.594613 5.160998 5.901276 44 H 11.411851 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863917 6.895692 6.655778 46 H 4.585742 5.542421 4.546532 5.975110 3.686222 47 H 2.666960 8.938338 7.671297 8.973340 8.122379 48 H 2.667270 8.012595 6.738444 8.308620 5.950977 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790586 0.000000 39 H 3.052691 4.603199 2.386699 0.000000 40 H 4.987672 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208411 6.989260 4.556679 5.338016 4.228541 43 H 6.830616 5.666815 6.563640 8.233908 9.337643 44 H 7.101280 8.264534 3.740178 4.576366 6.584158 45 H 7.984623 6.762898 7.384463 9.194490 11.159271 46 H 5.409877 4.812739 4.422588 5.913484 9.450829 47 H 9.684523 8.516956 8.763522 10.624099 13.250553 48 H 7.715665 7.083147 6.483001 7.969889 11.868076 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392201 7.464403 0.000000 44 H 5.476638 4.155445 9.289773 0.000000 45 H 11.552509 9.163636 2.249080 10.215533 0.000000 46 H 8.370984 8.092549 4.774355 7.764077 4.281443 47 H 13.082158 11.136257 4.693235 11.498773 2.449256 48 H 10.394279 10.294839 6.323545 9.404112 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251338374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853129401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3044 368. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000618 -0.000003293 -0.000002144 2 9 0.000000425 -0.000003552 -0.000000884 3 9 0.000000121 -0.000000200 -0.000000702 4 8 -0.000000120 0.000001361 0.000000624 5 7 -0.000000422 -0.000001868 0.000002958 6 7 0.000000375 0.000000179 -0.000001336 7 7 -0.000001206 -0.000000233 0.000004087 8 7 -0.000001067 -0.000002163 0.000004834 9 7 -0.000000405 0.000005236 0.000000597 10 6 -0.000000023 -0.000000381 -0.000000016 11 6 0.000000515 -0.000000627 -0.000001945 12 6 -0.000000196 -0.000001884 0.000001371 13 6 0.000000061 -0.000000315 -0.000000273 14 6 0.000000694 0.000001015 -0.000003158 15 6 0.000000399 -0.000001093 -0.000001749 16 6 0.000000329 -0.000001889 -0.000000634 17 6 -0.000000095 0.000001339 0.000000082 18 6 0.000000429 -0.000000529 -0.000001310 19 6 0.000000175 -0.000001918 -0.000000848 20 6 -0.000000040 0.000001403 -0.000000071 21 6 -0.000000641 -0.000003090 0.000003680 22 6 0.000000576 -0.000002516 -0.000001752 23 6 0.000000214 -0.000000208 -0.000000531 24 6 0.000000112 0.000000608 -0.000000941 25 6 -0.000001224 -0.000000540 0.000005377 26 6 0.000000213 -0.000000064 -0.000001020 27 6 -0.000000043 0.000002497 -0.000000379 28 6 0.000000082 0.000001108 -0.000000583 29 6 -0.000000203 0.000003706 -0.000000108 30 6 -0.000000126 0.000002989 -0.000000039 31 6 -0.000000208 0.000004203 0.000000209 32 1 0.000000654 -0.000001876 -0.000002471 33 1 -0.000000308 -0.000001684 0.000001679 34 1 -0.000000033 -0.000003293 0.000000825 35 1 0.000000527 0.000002275 -0.000002682 36 1 0.000000710 0.000001323 -0.000003325 37 1 0.000001052 0.000000726 -0.000004567 38 1 -0.000000550 0.000001452 0.000001931 39 1 -0.000000258 0.000002586 0.000000430 40 1 0.000000434 -0.000003178 -0.000001136 41 1 -0.000000168 0.000002690 0.000000144 42 1 -0.000000571 -0.000004462 0.000003221 43 1 0.000000584 -0.000003422 -0.000001671 44 1 -0.000001522 0.000000320 0.000006381 45 1 0.000000385 -0.000001523 -0.000001293 46 1 -0.000000045 0.000003037 -0.000000467 47 1 0.000000109 0.000000580 -0.000000623 48 1 -0.000000318 0.000005170 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000044 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 3.87D-11 DEPred=-1.40D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.77982658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 -0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 -0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 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D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.499609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570524 2.601826 2 9 0 -3.556453 -0.945740 1.733664 3 9 0 -6.924679 -0.955651 -1.506374 4 8 0 -0.782365 0.315527 -1.214392 5 7 0 -2.183174 1.986171 0.810080 6 7 0 1.563172 -1.044161 0.236819 7 7 0 -1.974606 2.727562 -0.298809 8 7 0 -3.796950 3.457349 0.804320 9 7 0 8.658686 0.774916 -1.744823 10 6 0 -1.502783 -0.184671 -0.115633 11 6 0 -0.864160 -1.546710 0.272605 12 6 0 -1.375809 0.813210 1.054982 13 6 0 -2.968340 -0.395543 -0.486548 14 6 0 -0.773679 -2.474265 -0.935785 15 6 0 0.491470 -1.365354 0.888596 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407586 -0.220052 -1.795906 18 6 0 2.655852 -0.935381 1.065370 19 6 0 -5.260858 -0.963143 0.138703 20 6 0 -4.734914 -0.405272 -2.157408 21 6 0 -3.278544 2.424608 1.443614 22 6 0 2.396176 -1.184077 2.385803 23 6 0 -5.638406 -0.773934 -1.178596 24 6 0 3.952379 -0.572936 0.483680 25 6 0 -2.967388 3.596913 -0.254058 26 6 0 5.120588 -0.540804 1.252536 27 6 0 4.028770 -0.250227 -0.875018 28 6 0 6.331269 -0.193804 0.685543 29 6 0 5.234891 0.097450 -1.453342 30 6 0 6.394907 0.127984 -0.674323 31 6 0 7.643794 0.485076 -1.264961 32 1 0 -1.519390 -1.987158 1.024919 33 1 0 -0.332459 1.112521 1.137367 34 1 0 -1.699280 0.378658 1.995712 35 1 0 -0.097714 -2.051151 -1.674375 36 1 0 -1.754217 -2.608792 -1.389363 37 1 0 -0.395100 -3.448635 -0.632382 38 1 0 -1.020615 1.253142 -1.304486 39 1 0 -2.679145 0.062796 -2.540890 40 1 0 -5.972220 -1.247802 0.898240 41 1 0 -5.068749 -0.268261 -3.174899 42 1 0 -3.646955 1.972267 2.349079 43 1 0 3.070681 -1.162188 3.224200 44 1 0 -3.088487 4.355629 -1.008809 45 1 0 5.089030 -0.794170 2.302660 46 1 0 3.126085 -0.275589 -1.466779 47 1 0 7.228950 -0.172721 1.286094 48 1 0 5.285584 0.346201 -2.503464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522110 4.239976 6.279265 0.000000 5 N 4.942350 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334866 8.665459 3.075111 4.852489 7 N 5.854591 4.486238 6.287090 2.842120 1.350110 8 N 7.009118 4.506519 5.881885 4.799372 2.183729 9 N 9.329629 12.816792 15.680976 9.467093 11.204491 10 C 3.788365 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545009 2.882660 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148034 6.361334 2.803683 4.993017 15 C 1.743805 4.156429 7.804038 2.978351 4.288660 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627363 18 C 2.533882 6.248157 9.919721 4.310849 5.658340 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786252 3.394202 5.781253 4.212378 1.339189 22 C 1.710787 5.992986 10.103443 5.031236 5.788249 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621287 11.064230 5.107898 6.655868 25 C 6.973550 4.993368 6.160706 4.057593 2.083716 26 C 4.694502 8.699799 12.364148 6.454757 7.741209 27 C 4.962211 8.051371 10.994284 4.856158 6.813904 28 C 6.065377 9.971511 13.457529 7.380580 8.789969 29 C 6.276753 9.409198 12.205204 6.025946 7.982359 30 C 6.749415 10.294701 13.389472 7.200006 8.901674 31 C 8.172471 11.682659 14.641530 8.428016 10.155215 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240589 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916343 2.506291 5.178961 36 H 4.821515 3.970781 5.429571 3.086544 5.112264 37 H 3.909500 4.675127 7.043737 3.828528 5.900426 38 H 5.132743 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411937 42 H 5.647371 2.983569 5.846426 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060586 6.583550 44 H 7.927256 5.987042 6.570665 4.656490 3.121264 45 H 4.424297 8.665512 12.604127 6.933567 7.927360 46 H 4.889409 7.439641 10.073823 3.960947 6.203860 47 H 6.763424 10.822329 14.447701 8.406663 9.668272 48 H 7.096960 9.889590 12.319884 6.203439 8.333753 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022575 2.251759 0.000000 9 N 7.588298 10.907369 12.993708 0.000000 10 C 3.203596 2.955887 4.401570 10.335886 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571670 2.419928 3.593915 10.417843 1.543447 13 C 4.634497 3.282764 4.147013 11.753339 1.526402 14 C 2.980112 5.376521 6.881292 10.009057 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503386 4.073998 4.243045 12.870078 2.558147 17 C 5.433190 3.603215 4.520626 12.107332 2.540244 18 C 1.375602 6.059644 7.810434 6.845167 4.387777 19 C 6.825217 4.961066 4.703916 14.153524 3.846275 20 C 6.768041 4.570376 4.956959 13.451825 3.829383 21 C 6.077082 2.197287 1.320604 12.465355 3.520357 22 C 2.309027 6.450721 7.899287 7.753629 4.738975 23 C 7.344327 5.143727 5.022616 14.391886 4.310510 24 C 2.447714 6.828963 8.740602 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056187 4.057659 26 C 3.733666 7.964338 9.783078 4.820106 6.772575 27 C 2.818810 6.726052 8.820895 4.821162 5.583820 28 C 4.864074 8.859509 10.766887 3.501709 7.874919 29 C 4.200172 7.760625 9.897480 3.502327 6.874978 30 C 5.054678 8.771977 10.823355 2.586346 7.923598 31 C 6.447315 9.923498 12.000290 1.159432 9.242802 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009265 2.714334 4.196646 9.447840 2.149971 34 H 3.970102 3.295146 3.911263 11.019804 2.194021 35 H 2.724928 5.315168 7.083209 9.201422 2.808496 36 H 4.012183 5.451106 6.766319 10.954652 2.749904 37 H 3.220534 6.383692 7.831303 10.052212 3.485320 38 H 3.785390 2.023709 4.124758 9.701107 1.926957 39 H 5.190209 3.553066 4.895192 11.388031 2.706832 40 H 7.567105 5.763451 5.184503 15.004686 4.704684 41 H 7.498281 5.178858 5.597484 13.841092 4.699171 42 H 6.380118 3.221573 2.148081 13.023920 3.914672 43 H 3.348277 7.279882 8.623242 7.724595 5.746878 44 H 7.235141 2.096529 2.143890 12.302818 4.891477 45 H 4.094126 8.310547 9.963989 5.620195 7.047810 46 H 2.436318 6.033252 8.186644 5.638311 4.822892 47 H 5.827643 9.779009 11.618089 3.482617 8.843537 48 H 4.826864 7.952469 10.154463 3.483841 7.215643 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056049 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394538 5.859302 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855182 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431473 5.994569 5.374464 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496033 24 C 4.918520 5.535104 6.990649 5.288247 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638942 8.275039 6.577948 4.716044 27 C 5.190248 5.836546 7.009392 5.292783 4.106864 28 C 7.333149 7.781363 9.375352 7.636065 5.959615 29 C 6.548327 7.106712 8.274705 6.556257 5.488580 30 C 7.509682 7.990248 9.379752 7.630773 6.286760 31 C 8.881303 9.318961 10.677022 8.928600 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166254 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011091 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222336 2.680977 1.088709 3.431960 37 H 2.157855 4.687463 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647361 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943570 2.859407 3.756039 6.230385 5.513554 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334659 6.777500 8.535795 6.905186 4.843901 46 H 4.534673 5.273690 6.173918 4.508247 3.698185 47 H 8.271241 8.664141 10.352615 8.618347 6.853759 48 H 7.007783 7.566690 8.529091 6.864934 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970809 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183942 6.830055 4.136330 4.805891 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712984 1.466531 9.227948 9.081438 25 C 4.524544 4.140083 7.341894 5.119412 4.771202 26 C 9.088655 9.062319 2.503127 10.449566 10.429622 27 C 8.083591 7.493219 2.473752 9.371930 8.858370 28 C 10.279473 10.050053 3.768673 11.630492 11.427489 29 C 9.398906 8.655089 3.749946 10.668657 10.007270 30 C 10.423440 9.872586 4.258851 11.734924 11.240855 31 C 11.765848 11.086573 5.685746 13.061304 12.442732 32 H 2.761964 3.826878 4.305871 3.979016 4.792615 33 H 4.117499 4.453790 3.623408 5.440114 5.704458 34 H 2.948088 4.201563 4.643211 4.234827 5.203655 35 H 4.563082 3.784567 4.041445 5.579344 4.944276 36 H 3.389067 2.933425 5.317399 4.164094 3.785492 37 H 4.564716 4.566465 4.301991 5.517956 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348694 4.695153 7.058874 4.013363 5.210064 43 H 7.541533 8.249668 2.209993 8.886758 9.511148 44 H 5.392500 4.653838 8.080498 5.858782 5.166834 45 H 9.207573 9.450943 2.733346 10.575039 10.795986 46 H 7.326644 6.542191 2.658613 8.566862 7.892344 47 H 11.205721 11.074152 4.641507 12.567282 12.451740 48 H 9.739363 8.740280 4.614599 10.950931 10.054593 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761891 8.799299 0.000000 24 C 7.886254 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112649 0.000000 26 C 8.909298 3.020020 11.032711 1.398886 9.209011 27 C 8.119584 3.764359 9.686110 1.398585 8.008265 28 C 9.988957 4.399601 12.127848 2.417355 10.085505 29 C 9.289058 4.943648 10.911617 2.417915 8.997883 30 C 10.165422 5.203435 12.077598 2.792527 9.993131 31 C 11.419090 6.606939 13.342016 4.219440 11.104172 32 H 4.767977 4.222393 4.826353 5.677431 5.908834 33 H 3.239564 3.778678 6.088963 4.650582 3.879577 34 H 2.642877 4.400803 5.188585 5.927312 4.126346 35 H 6.314425 4.843176 5.707570 4.821367 6.492531 36 H 5.973647 5.788563 4.300936 6.341786 6.424288 37 H 6.864328 4.693494 5.911398 5.330649 7.509963 38 H 3.744680 5.588626 5.044688 5.591313 3.222822 39 H 4.670515 7.182331 3.363508 7.316372 4.219320 40 H 4.586930 8.499821 2.156208 9.956153 5.816190 41 H 5.638000 9.353354 2.136689 9.739548 5.280776 42 H 1.077129 6.817865 4.894077 8.228466 3.142867 43 H 7.506547 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502545 5.730910 8.723078 1.077017 45 H 9.006374 2.722205 11.278183 2.156294 9.524929 46 H 7.535299 4.024986 8.783376 2.139035 7.321023 47 H 10.824895 5.058449 13.115068 3.397051 10.979413 48 H 9.656267 5.881783 11.060901 3.397835 9.150875 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699339 4.992704 6.805579 6.223948 7.036262 34 H 6.921583 6.437946 8.156836 7.749696 8.526886 35 H 6.170789 4.572764 7.095828 5.753436 6.921190 36 H 7.649781 6.266604 8.689793 7.495030 8.626092 37 H 6.513925 5.464368 7.587813 6.704141 7.674514 38 H 6.889919 5.285911 7.752682 6.363108 7.526823 39 H 8.694265 6.918760 9.574094 7.988488 9.264273 40 H 11.120961 10.205852 12.350385 11.529917 12.542391 41 H 11.113013 9.383743 12.036153 10.452871 11.739902 42 H 9.186280 8.616904 10.345249 9.841775 10.648067 43 H 2.911305 4.307342 4.244288 5.305648 5.283323 44 H 9.822304 8.478630 10.597169 9.359933 10.388438 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353770 3.321063 0.000000 34 H 9.896279 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717408 4.515154 1.770931 37 H 8.972071 2.479232 4.892860 4.822441 1.768374 38 H 8.698475 4.021748 2.540862 3.480894 3.450641 39 H 10.410062 4.273445 4.487586 4.651953 3.447232 40 H 13.895256 4.515571 6.118432 4.701897 6.463245 41 H 12.877272 5.761165 6.552453 6.205405 5.490124 42 H 11.947972 4.685827 3.632258 2.541239 6.706205 43 H 6.616601 5.156178 4.594620 5.160999 5.901273 44 H 11.411777 6.843177 4.766499 5.174297 7.101728 45 H 4.570690 6.835719 5.863951 6.895715 6.655758 46 H 4.585743 5.542425 4.546422 5.975034 3.686271 47 H 2.666960 8.938336 7.671302 8.973341 8.122369 48 H 2.667270 8.012598 6.738346 8.308548 5.951016 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052686 4.603196 2.386701 0.000000 40 H 4.987682 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208422 6.989267 4.556681 5.338027 4.228550 43 H 6.830613 5.666808 6.563652 8.233915 9.337638 44 H 7.101286 8.264537 3.740180 4.576379 6.584162 45 H 7.984605 6.762864 7.384494 9.194504 11.159275 46 H 5.409915 4.812815 4.422497 5.913452 9.450803 47 H 9.684514 8.516942 8.763533 10.624106 13.250551 48 H 7.715699 7.083213 6.482919 7.969858 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128279 0.000000 43 H 10.392204 7.464400 0.000000 44 H 5.476654 4.155445 9.289781 0.000000 45 H 11.552519 9.163665 2.249090 10.215579 0.000000 46 H 8.370964 8.092447 4.774350 7.763945 4.281442 47 H 13.082163 11.136257 4.693239 11.498785 2.449258 48 H 10.394258 10.294733 6.323541 9.403967 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258193382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8859984489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2808 2617. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000709 -0.000003362 -0.000001985 2 9 0.000000370 -0.000003521 -0.000000940 3 9 0.000000225 -0.000000190 -0.000000670 4 8 -0.000000325 0.000001449 0.000000619 5 7 -0.000000844 -0.000001782 0.000003080 6 7 0.000000270 0.000000179 -0.000001476 7 7 -0.000000657 -0.000000243 0.000003945 8 7 -0.000001135 -0.000002534 0.000005469 9 7 -0.000000414 0.000005174 0.000000585 10 6 0.000000060 -0.000000287 0.000000003 11 6 0.000000465 -0.000000699 -0.000001898 12 6 -0.000000253 -0.000001911 0.000001325 13 6 0.000000064 -0.000000294 -0.000000109 14 6 0.000000722 0.000001041 -0.000003239 15 6 0.000000558 -0.000001021 -0.000001789 16 6 0.000000164 -0.000001898 -0.000000646 17 6 -0.000000073 0.000001356 0.000000072 18 6 0.000000253 -0.000000672 -0.000001358 19 6 0.000000417 -0.000001895 -0.000000776 20 6 -0.000000069 0.000001417 -0.000000104 21 6 -0.000000797 -0.000003010 0.000003689 22 6 0.000000461 -0.000002467 -0.000001545 23 6 0.000000056 -0.000000246 -0.000000511 24 6 0.000000266 0.000000634 -0.000000916 25 6 -0.000001228 -0.000000703 0.000005158 26 6 0.000000256 -0.000000039 -0.000000903 27 6 0.000000020 0.000002517 -0.000000606 28 6 0.000000080 0.000001130 -0.000000563 29 6 -0.000000131 0.000003678 -0.000000088 30 6 -0.000000125 0.000003014 -0.000000236 31 6 -0.000000341 0.000004239 0.000000315 32 1 0.000000721 -0.000001931 -0.000002487 33 1 -0.000000321 -0.000001658 0.000001690 34 1 0.000000003 -0.000003286 0.000000722 35 1 0.000000508 0.000002241 -0.000002650 36 1 0.000000728 0.000001334 -0.000003302 37 1 0.000001040 0.000000742 -0.000004553 38 1 -0.000000515 0.000001452 0.000001919 39 1 -0.000000201 0.000002627 0.000000390 40 1 0.000000443 -0.000003180 -0.000001171 41 1 -0.000000169 0.000002701 0.000000105 42 1 -0.000000444 -0.000004352 0.000002959 43 1 0.000000562 -0.000003421 -0.000001670 44 1 -0.000001521 0.000000427 0.000006260 45 1 0.000000391 -0.000001480 -0.000001323 46 1 -0.000000046 0.000003009 -0.000000453 47 1 0.000000120 0.000000597 -0.000000593 48 1 -0.000000323 0.000005123 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000047 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= -5.05D-11 DEPred=-1.50D-11 R= 3.37D+00 Trust test= 3.37D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.21658265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.743801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570493 2.601822 2 9 0 -3.556458 -0.945765 1.733655 3 9 0 -6.924672 -0.955660 -1.506396 4 8 0 -0.782368 0.315558 -1.214377 5 7 0 -2.183199 1.986168 0.810108 6 7 0 1.563179 -1.044154 0.236812 7 7 0 -1.974631 2.727574 -0.298772 8 7 0 -3.796993 3.457327 0.804350 9 7 0 8.658713 0.774846 -1.744836 10 6 0 -1.502786 -0.184657 -0.115626 11 6 0 -0.864154 -1.546696 0.272599 12 6 0 -1.375824 0.813213 1.055000 13 6 0 -2.968340 -0.395536 -0.486549 14 6 0 -0.773668 -2.474239 -0.935800 15 6 0 0.491476 -1.365338 0.888590 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407583 -0.220029 -1.795905 18 6 0 2.655858 -0.935367 1.065364 19 6 0 -5.260856 -0.963161 0.138687 20 6 0 -4.734908 -0.405254 -2.157414 21 6 0 -3.278579 2.424585 1.443637 22 6 0 2.396178 -1.184050 2.385800 23 6 0 -5.638401 -0.773936 -1.178611 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967424 3.596912 -0.254020 26 6 0 5.120585 -0.540742 1.252545 27 6 0 4.028797 -0.250305 -0.875043 28 6 0 6.331271 -0.193759 0.685551 29 6 0 5.234922 0.097355 -1.453368 30 6 0 6.394926 0.127950 -0.674333 31 6 0 7.643817 0.485023 -1.264972 32 1 0 -1.519381 -1.987156 1.024909 33 1 0 -0.332478 1.112532 1.137392 34 1 0 -1.699295 0.378647 1.995724 35 1 0 -0.097706 -2.051114 -1.674387 36 1 0 -1.754206 -2.608767 -1.389379 37 1 0 -0.395084 -3.448609 -0.632407 38 1 0 -1.020623 1.253174 -1.304461 39 1 0 -2.679142 0.062835 -2.540883 40 1 0 -5.972219 -1.247836 0.898217 41 1 0 -5.068741 -0.268231 -3.174905 42 1 0 -3.646992 1.972229 2.349095 43 1 0 3.070682 -1.162158 3.224197 44 1 0 -3.088527 4.355635 -1.008764 45 1 0 5.089014 -0.794042 2.302685 46 1 0 3.126122 -0.275713 -1.466817 47 1 0 7.228941 -0.172628 1.286115 48 1 0 5.285628 0.346044 -2.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942331 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852512 7 N 5.854570 4.486241 6.287087 2.842120 1.350110 8 N 7.009100 4.506515 5.881868 4.799368 2.183728 9 N 9.329630 12.816817 15.680988 9.467119 11.204557 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804039 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310851 5.658357 19 C 6.518451 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786236 3.394199 5.781241 4.212375 1.339189 22 C 1.710787 5.992992 10.103444 5.031228 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621301 11.064235 5.107908 6.655901 25 C 6.973530 4.993368 6.160695 4.057590 2.083715 26 C 4.694501 8.699804 12.364147 6.454752 7.741208 27 C 4.962213 8.051401 10.994299 4.856198 6.813988 28 C 6.065376 9.971520 13.457531 7.380582 8.789983 29 C 6.276755 9.409229 12.205219 6.025987 7.982448 30 C 6.749416 10.294722 13.389482 7.200027 8.901729 31 C 8.172472 11.682683 14.641541 8.428041 10.155277 32 H 2.789562 2.395099 6.057116 3.295464 4.034117 33 H 3.240567 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916336 2.506294 5.178962 36 H 4.821523 3.970772 5.429564 3.086547 5.112260 37 H 3.909517 4.675122 7.043733 3.828529 5.900425 38 H 5.132725 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749471 5.411931 42 H 5.647358 2.983564 5.846411 4.863020 2.123997 43 H 2.443170 6.796141 11.060210 6.060576 6.583545 44 H 7.927235 5.987041 6.570654 4.656487 3.121263 45 H 4.424295 8.665506 12.604121 6.933546 7.927323 46 H 4.889413 7.439681 10.073844 3.961012 6.203981 47 H 6.763422 10.822332 14.447699 8.406656 9.668266 48 H 7.096962 9.889630 12.319906 6.203495 8.333872 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588300 10.907440 12.993793 0.000000 10 C 3.203606 2.955887 4.401566 10.335910 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571692 2.419927 3.593915 10.417893 1.543447 13 C 4.634504 3.282763 4.147003 11.753359 1.526402 14 C 2.980104 5.376521 6.881285 10.009042 2.538993 15 C 1.294806 4.923763 6.454157 8.844156 2.525775 16 C 5.503393 4.073999 4.243036 12.870098 2.558148 17 C 5.433194 3.603210 4.520610 12.107348 2.540244 18 C 1.375602 6.059657 7.810453 6.845168 4.387782 19 C 6.825222 4.961066 4.703905 14.153542 3.846275 20 C 6.768044 4.570371 4.956941 13.451838 3.829383 21 C 6.077105 2.197288 1.320604 12.465430 3.520353 22 C 2.309027 6.450713 7.899286 7.753630 4.738971 23 C 7.344331 5.143724 5.022599 14.391901 4.310510 24 C 2.447715 6.828994 8.740639 5.378872 5.501714 25 C 6.504365 1.320374 1.351967 12.056270 4.057656 26 C 3.733668 7.964331 9.783079 4.820105 6.772573 27 C 2.818810 6.726143 8.820991 4.821162 5.583855 28 C 4.864076 8.859520 10.766906 3.501709 7.874923 29 C 4.200173 7.760722 9.897586 3.502327 6.875013 30 C 5.054680 8.772034 10.823422 2.586346 7.923619 31 C 6.447317 9.923564 12.000367 1.159432 9.242825 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009295 2.714332 4.196647 9.447898 2.149972 34 H 3.970122 3.295145 3.911263 11.019850 2.194021 35 H 2.724921 5.315169 7.083204 9.201408 2.808496 36 H 4.012176 5.451105 6.766308 10.954637 2.749904 37 H 3.220519 6.383692 7.831297 10.052180 3.485320 38 H 3.785402 2.023709 4.124755 9.701148 1.926958 39 H 5.190212 3.553059 4.895176 11.388046 2.706831 40 H 7.567111 5.763452 5.184493 15.004704 4.704684 41 H 7.498282 5.178852 5.597464 13.841102 4.699171 42 H 6.380140 3.221573 2.148080 13.023992 3.914668 43 H 3.348277 7.279871 8.623240 7.724595 5.746873 44 H 7.235160 2.096529 2.143890 12.302906 4.891474 45 H 4.094130 8.310502 9.963948 5.620195 7.047795 46 H 2.436317 6.033385 8.186776 5.638310 4.822945 47 H 5.827646 9.778997 11.618085 3.482617 8.843534 48 H 4.826863 7.952603 10.154604 3.483842 7.215690 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394554 5.859306 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994563 5.374468 22 C 3.902165 4.470804 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535131 6.990658 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155767 26 C 6.147304 6.638942 8.275038 6.577955 4.716045 27 C 5.190248 5.836614 7.009419 5.292754 4.106865 28 C 7.333151 7.781375 9.375356 7.636067 5.959617 29 C 6.548328 7.106781 8.274733 6.556229 5.488581 30 C 7.509684 7.990290 9.379768 7.630760 6.286761 31 C 8.881305 9.319008 10.677041 8.928586 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714896 3.897701 2.124624 3.555821 4.884033 40 H 5.154905 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756029 6.230378 5.513560 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010414 45 H 6.334662 6.777472 8.535783 6.905207 4.843904 46 H 4.534673 5.273787 6.173957 4.508199 3.698186 47 H 8.271243 8.664138 10.352612 8.618357 6.853760 48 H 7.007784 7.566779 8.529129 6.864893 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183929 6.830075 4.136320 4.805877 22 C 6.629361 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524539 4.140071 7.341909 5.119406 4.771188 26 C 9.088657 9.062315 2.503127 10.449567 10.429618 27 C 8.083616 7.493240 2.473753 9.371951 8.858387 28 C 10.279479 10.050054 3.768673 11.630497 11.427489 29 C 9.398933 8.655112 3.749947 10.668679 10.007288 30 C 10.423458 9.872598 4.258852 11.734939 11.240865 31 C 11.765867 11.086588 5.685746 13.061320 12.442744 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623428 5.440114 5.704456 34 H 2.948088 4.201561 4.643227 4.234827 5.203654 35 H 4.563076 3.784564 4.041441 5.579337 4.944271 36 H 3.389058 2.933425 5.317396 4.164084 3.785490 37 H 4.564711 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348684 4.695140 7.058895 4.013350 5.210049 43 H 7.541535 8.249664 2.209994 8.886761 9.511146 44 H 5.392496 4.653826 8.080512 5.858776 5.166820 45 H 9.207565 9.450931 2.733346 10.575032 10.795976 46 H 7.326680 6.542224 2.658615 8.566891 7.892370 47 H 11.205721 11.074147 4.641507 12.567282 12.451735 48 H 9.739398 8.740312 4.614600 10.950960 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761878 8.799300 0.000000 24 C 7.886290 2.532456 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112684 0.000000 26 C 8.909301 3.020017 11.032710 1.398887 9.209007 27 C 8.119671 3.764361 9.686127 1.398585 8.008361 28 C 9.988976 4.399599 12.127850 2.417356 10.085519 29 C 9.289153 4.943650 10.911636 2.417915 8.997990 30 C 10.165482 5.203435 12.077609 2.792527 9.993195 31 C 11.419160 6.606940 13.342029 4.219441 11.104247 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239565 3.778673 6.088962 4.650617 3.879576 34 H 2.642878 4.400804 5.188585 5.927338 4.126345 35 H 6.314421 4.843178 5.707563 4.821360 6.492528 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864323 4.693500 5.911395 5.330634 7.509959 38 H 3.744678 5.588615 5.044689 5.591328 3.222820 39 H 4.670502 7.182325 3.363508 7.316375 4.219306 40 H 4.586922 8.499826 2.156208 9.956163 5.816186 41 H 5.637985 9.353351 2.136689 9.739550 5.280760 42 H 1.077129 6.817870 4.894062 8.228502 3.142866 43 H 7.506547 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502539 5.730899 8.723112 1.077017 45 H 9.006339 2.722201 11.278176 2.156295 9.524884 46 H 7.535419 4.024990 8.783402 2.139035 7.321161 47 H 10.824893 5.058446 13.115065 3.397051 10.979404 48 H 9.656392 5.881786 11.060927 3.397835 9.151021 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699340 4.992788 6.805593 6.224032 7.036314 34 H 6.921586 6.438006 8.156849 7.749757 8.526926 35 H 6.170796 4.572734 7.095831 5.753408 6.921178 36 H 7.649788 6.266579 8.689795 7.495006 8.626081 37 H 6.513935 5.464316 7.587814 6.704089 7.674488 38 H 6.889910 5.285971 7.752684 6.363171 7.526856 39 H 8.694259 6.918780 9.574093 7.988510 9.264284 40 H 11.120964 10.205872 12.350391 11.529939 12.542407 41 H 11.113008 9.383756 12.036151 10.452886 11.739910 42 H 9.186286 8.616986 10.345270 9.841864 10.648126 43 H 2.911301 4.307346 4.244285 5.305650 5.283324 44 H 9.822299 8.478730 10.597183 9.360045 10.388505 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353825 3.321063 0.000000 34 H 9.896322 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515151 1.770931 37 H 8.972042 2.479231 4.892865 4.822441 1.768374 38 H 8.698513 4.021748 2.540861 3.480893 3.450643 39 H 10.410075 4.273450 4.487583 4.651950 3.447232 40 H 13.895273 4.515574 6.118433 4.701898 6.463238 41 H 12.877281 5.761171 6.552451 6.205403 5.490120 42 H 11.948038 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156178 4.594613 5.160999 5.901276 44 H 11.411857 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863916 6.895692 6.655779 46 H 4.585742 5.542421 4.546541 5.975117 3.686218 47 H 2.666960 8.938338 7.671298 8.973341 8.122380 48 H 2.667270 8.012594 6.738453 8.308626 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790587 0.000000 39 H 3.052691 4.603199 2.386698 0.000000 40 H 4.987671 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208410 6.989260 4.556679 5.338014 4.228539 43 H 6.830616 5.666815 6.563639 8.233907 9.337643 44 H 7.101280 8.264533 3.740178 4.576365 6.584158 45 H 7.984624 6.762901 7.384461 9.194489 11.159271 46 H 5.409874 4.812733 4.422595 5.913486 9.450831 47 H 9.684523 8.516956 8.763521 10.624098 13.250553 48 H 7.715663 7.083141 6.483008 7.969891 11.868078 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.392200 7.464405 0.000000 44 H 5.476637 4.155445 9.289772 0.000000 45 H 11.552509 9.163635 2.249079 10.215530 0.000000 46 H 8.370985 8.092558 4.774355 7.764087 4.281443 47 H 13.082157 11.136259 4.693234 11.498773 2.449256 48 H 10.394281 10.294848 6.323545 9.404124 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250668744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852459765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1453 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 2.86D-15 for 3332 2925. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000609 -0.000003286 -0.000002156 2 9 0.000000426 -0.000003555 -0.000000873 3 9 0.000000118 -0.000000201 -0.000000702 4 8 -0.000000105 0.000001361 0.000000631 5 7 -0.000000394 -0.000001862 0.000002943 6 7 0.000000383 0.000000185 -0.000001324 7 7 -0.000001241 -0.000000234 0.000004072 8 7 -0.000001067 -0.000002150 0.000004800 9 7 -0.000000407 0.000005239 0.000000598 10 6 -0.000000025 -0.000000389 -0.000000025 11 6 0.000000516 -0.000000615 -0.000001949 12 6 -0.000000188 -0.000001886 0.000001374 13 6 0.000000060 -0.000000314 -0.000000290 14 6 0.000000693 0.000001011 -0.000003155 15 6 0.000000388 -0.000001107 -0.000001745 16 6 0.000000339 -0.000001891 -0.000000631 17 6 -0.000000103 0.000001337 0.000000078 18 6 0.000000446 -0.000000520 -0.000001307 19 6 0.000000155 -0.000001920 -0.000000852 20 6 -0.000000036 0.000001402 -0.000000064 21 6 -0.000000642 -0.000003089 0.000003695 22 6 0.000000587 -0.000002522 -0.000001768 23 6 0.000000223 -0.000000201 -0.000000545 24 6 0.000000111 0.000000608 -0.000000934 25 6 -0.000001207 -0.000000534 0.000005398 26 6 0.000000198 -0.000000068 -0.000001031 27 6 -0.000000050 0.000002494 -0.000000359 28 6 0.000000073 0.000001104 -0.000000573 29 6 -0.000000212 0.000003706 -0.000000114 30 6 -0.000000127 0.000002989 -0.000000032 31 6 -0.000000188 0.000004204 0.000000198 32 1 0.000000650 -0.000001873 -0.000002468 33 1 -0.000000309 -0.000001683 0.000001679 34 1 -0.000000034 -0.000003299 0.000000834 35 1 0.000000528 0.000002277 -0.000002682 36 1 0.000000710 0.000001322 -0.000003326 37 1 0.000001053 0.000000726 -0.000004568 38 1 -0.000000550 0.000001451 0.000001933 39 1 -0.000000265 0.000002581 0.000000436 40 1 0.000000431 -0.000003179 -0.000001132 41 1 -0.000000167 0.000002689 0.000000150 42 1 -0.000000579 -0.000004470 0.000003238 43 1 0.000000584 -0.000003421 -0.000001673 44 1 -0.000001523 0.000000315 0.000006386 45 1 0.000000386 -0.000001524 -0.000001296 46 1 -0.000000046 0.000003039 -0.000000469 47 1 0.000000113 0.000000580 -0.000000623 48 1 -0.000000317 0.000005173 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006386 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000049 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.77D-11 DEPred=-1.74D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.59466053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.911434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570526 2.601825 2 9 0 -3.556453 -0.945738 1.733665 3 9 0 -6.924680 -0.955651 -1.506372 4 8 0 -0.782365 0.315525 -1.214393 5 7 0 -2.183173 1.986171 0.810079 6 7 0 1.563171 -1.044161 0.236819 7 7 0 -1.974605 2.727561 -0.298812 8 7 0 -3.796947 3.457351 0.804319 9 7 0 8.658685 0.774920 -1.744821 10 6 0 -1.502783 -0.184672 -0.115634 11 6 0 -0.864160 -1.546711 0.272605 12 6 0 -1.375807 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773679 -2.474267 -0.935784 15 6 0 0.491470 -1.365355 0.888596 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407586 -0.220053 -1.795906 18 6 0 2.655852 -0.935381 1.065370 19 6 0 -5.260859 -0.963142 0.138704 20 6 0 -4.734915 -0.405273 -2.157407 21 6 0 -3.278541 2.424610 1.443613 22 6 0 2.396175 -1.184079 2.385803 23 6 0 -5.638406 -0.773933 -1.178595 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967386 3.596913 -0.254060 26 6 0 5.120588 -0.540806 1.252536 27 6 0 4.028769 -0.250224 -0.875017 28 6 0 6.331269 -0.193805 0.685543 29 6 0 5.234890 0.097454 -1.453341 30 6 0 6.394906 0.127987 -0.674322 31 6 0 7.643793 0.485079 -1.264959 32 1 0 -1.519391 -1.987158 1.024919 33 1 0 -0.332457 1.112520 1.137365 34 1 0 -1.699278 0.378659 1.995711 35 1 0 -0.097714 -2.051154 -1.674375 36 1 0 -1.754218 -2.608794 -1.389363 37 1 0 -0.395101 -3.448637 -0.632381 38 1 0 -1.020615 1.253141 -1.304488 39 1 0 -2.679146 0.062794 -2.540890 40 1 0 -5.972220 -1.247800 0.898242 41 1 0 -5.068750 -0.268262 -3.174899 42 1 0 -3.646952 1.972269 2.349079 43 1 0 3.070681 -1.162190 3.224200 44 1 0 -3.088485 4.355629 -1.008812 45 1 0 5.089030 -0.794175 2.302659 46 1 0 3.126084 -0.275584 -1.466778 47 1 0 7.228950 -0.172724 1.286094 48 1 0 5.285582 0.346208 -2.503462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279266 0.000000 5 N 4.942351 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075110 4.852487 7 N 5.854592 4.486238 6.287090 2.842120 1.350110 8 N 7.009119 4.506519 5.881886 4.799372 2.183729 9 N 9.329629 12.816791 15.680976 9.467091 11.204487 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148034 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310849 5.658339 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586541 21 C 5.786253 3.394202 5.781255 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031237 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621286 11.064230 5.107897 6.655866 25 C 6.973551 4.993368 6.160706 4.057593 2.083716 26 C 4.694502 8.699798 12.364148 6.454757 7.741208 27 C 4.962210 8.051370 10.994284 4.856156 6.813900 28 C 6.065377 9.971510 13.457529 7.380580 8.789967 29 C 6.276753 9.409196 12.205203 6.025944 7.982354 30 C 6.749415 10.294699 13.389472 7.200005 8.901670 31 C 8.172471 11.682658 14.641530 8.428015 10.155211 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240590 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979915 6.916344 2.506291 5.178961 36 H 4.821515 3.970782 5.429572 3.086543 5.112264 37 H 3.909499 4.675128 7.043737 3.828527 5.900426 38 H 5.132745 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895428 40 H 6.936100 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647372 2.983570 5.846428 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060587 6.583550 44 H 7.927257 5.987041 6.570666 4.656490 3.121264 45 H 4.424297 8.665512 12.604127 6.933568 7.927360 46 H 4.889409 7.439639 10.073823 3.960944 6.203855 47 H 6.763424 10.822328 14.447701 8.406663 9.668271 48 H 7.096959 9.889588 12.319884 6.203436 8.333747 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907365 12.993703 0.000000 10 C 3.203596 2.955887 4.401571 10.335884 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571668 2.419928 3.593915 10.417840 1.543447 13 C 4.634497 3.282764 4.147014 11.753338 1.526402 14 C 2.980113 5.376521 6.881293 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073998 4.243045 12.870077 2.558147 17 C 5.433190 3.603215 4.520627 12.107332 2.540244 18 C 1.375602 6.059643 7.810432 6.845167 4.387776 19 C 6.825216 4.961066 4.703917 14.153523 3.846275 20 C 6.768041 4.570376 4.956961 13.451825 3.829383 21 C 6.077080 2.197287 1.320604 12.465350 3.520357 22 C 2.309027 6.450722 7.899287 7.753629 4.738975 23 C 7.344327 5.143726 5.022617 14.391886 4.310510 24 C 2.447714 6.828962 8.740599 5.378871 5.501702 25 C 6.504343 1.320374 1.351967 12.056182 4.057660 26 C 3.733666 7.964337 9.783076 4.820106 6.772575 27 C 2.818810 6.726048 8.820890 4.821162 5.583819 28 C 4.864074 8.859508 10.766884 3.501709 7.874919 29 C 4.200172 7.760620 9.897475 3.502327 6.874976 30 C 5.054678 8.771974 10.823351 2.586346 7.923597 31 C 6.447315 9.923495 12.000285 1.159432 9.242801 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009263 2.714334 4.196646 9.447836 2.149971 34 H 3.970100 3.295146 3.911263 11.019801 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451106 6.766320 10.954653 2.749904 37 H 3.220535 6.383692 7.831304 10.052214 3.485320 38 H 3.785390 2.023709 4.124758 9.701105 1.926957 39 H 5.190210 3.553066 4.895193 11.388031 2.706832 40 H 7.567105 5.763450 5.184503 15.004685 4.704684 41 H 7.498281 5.178858 5.597486 13.841092 4.699171 42 H 6.380116 3.221573 2.148081 13.023915 3.914673 43 H 3.348277 7.279882 8.623241 7.724595 5.746878 44 H 7.235139 2.096529 2.143890 12.302813 4.891477 45 H 4.094126 8.310548 9.963989 5.620195 7.047811 46 H 2.436318 6.033246 8.186637 5.638311 4.822890 47 H 5.827643 9.779008 11.618087 3.482617 8.843537 48 H 4.826864 7.952462 10.154456 3.483842 7.215640 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535102 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638941 8.275039 6.577948 4.716044 27 C 5.190248 5.836543 7.009391 5.292785 4.106864 28 C 7.333149 7.781362 9.375352 7.636066 5.959615 29 C 6.548327 7.106708 8.274704 6.556258 5.488580 30 C 7.509682 7.990245 9.379751 7.630774 6.286759 31 C 8.881303 9.318958 10.677022 8.928601 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555819 4.884034 40 H 5.154905 5.039776 3.415740 5.647362 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756040 6.230386 5.513554 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777500 8.535795 6.905185 4.843901 46 H 4.534673 5.273686 6.173916 4.508249 3.698185 47 H 8.271241 8.664140 10.352615 8.618347 6.853759 48 H 7.007783 7.566685 8.529090 6.864936 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183943 6.830053 4.136331 4.805893 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140084 7.341892 5.119412 4.771203 26 C 9.088655 9.062319 2.503127 10.449566 10.429622 27 C 8.083589 7.493219 2.473752 9.371930 8.858370 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398905 8.655089 3.749946 10.668656 10.007270 30 C 10.423439 9.872585 4.258851 11.734924 11.240855 31 C 11.765847 11.086573 5.685746 13.061303 12.442732 32 H 2.761964 3.826878 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643209 4.234827 5.203655 35 H 4.563082 3.784567 4.041445 5.579344 4.944277 36 H 3.389068 2.933425 5.317400 4.164095 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997438 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695154 7.058872 4.013364 5.210066 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392500 4.653839 8.080497 5.858782 5.166835 45 H 9.207573 9.450943 2.733345 10.575039 10.795986 46 H 7.326642 6.542190 2.658613 8.566861 7.892343 47 H 11.205720 11.074153 4.641507 12.567282 12.451740 48 H 9.739361 8.740279 4.614599 10.950930 10.054593 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886251 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112647 0.000000 26 C 8.909297 3.020020 11.032711 1.398886 9.209010 27 C 8.119579 3.764359 9.686109 1.398585 8.008260 28 C 9.988954 4.399601 12.127848 2.417355 10.085503 29 C 9.289053 4.943648 10.911617 2.417915 8.997878 30 C 10.165417 5.203435 12.077598 2.792527 9.993127 31 C 11.419086 6.606939 13.342016 4.219440 11.104167 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650579 3.879577 34 H 2.642877 4.400802 5.188586 5.927309 4.126346 35 H 6.314425 4.843176 5.707570 4.821367 6.492531 36 H 5.973648 5.788562 4.300937 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330650 7.509963 38 H 3.744681 5.588626 5.044688 5.591312 3.222823 39 H 4.670516 7.182332 3.363508 7.316372 4.219321 40 H 4.586930 8.499820 2.156208 9.956152 5.816190 41 H 5.638001 9.353354 2.136689 9.739548 5.280777 42 H 1.077129 6.817864 4.894078 8.228463 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723076 1.077017 45 H 9.006374 2.722206 11.278184 2.156294 9.524930 46 H 7.535293 4.024986 8.783376 2.139035 7.321017 47 H 10.824893 5.058449 13.115068 3.397051 10.979412 48 H 9.656261 5.881783 11.060901 3.397835 9.150868 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699338 4.992699 6.805577 6.223943 7.036259 34 H 6.921582 6.437942 8.156834 7.749692 8.526883 35 H 6.170789 4.572766 7.095828 5.753437 6.921191 36 H 7.649782 6.266605 8.689793 7.495032 8.626093 37 H 6.513925 5.464371 7.587813 6.704144 7.674516 38 H 6.889919 5.285908 7.752681 6.363105 7.526821 39 H 8.694266 6.918759 9.574095 7.988487 9.264273 40 H 11.120960 10.205851 12.350384 11.529916 12.542391 41 H 11.113013 9.383743 12.036153 10.452871 11.739903 42 H 9.186278 8.616900 10.345246 9.841770 10.648063 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822304 8.478626 10.597168 9.359927 10.388434 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353766 3.321064 0.000000 34 H 9.896276 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239082 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972073 2.479232 4.892860 4.822441 1.768374 38 H 8.698473 4.021747 2.540862 3.480894 3.450641 39 H 10.410062 4.273445 4.487586 4.651953 3.447232 40 H 13.895255 4.515571 6.118432 4.701897 6.463246 41 H 12.877272 5.761165 6.552453 6.205405 5.490125 42 H 11.947967 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594620 5.160999 5.901273 44 H 11.411773 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863951 6.895715 6.655757 46 H 4.585743 5.542425 4.546416 5.975030 3.686274 47 H 2.666960 8.938336 7.671300 8.973340 8.122369 48 H 2.667270 8.012599 6.738340 8.308544 5.951018 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790585 0.000000 39 H 3.052685 4.603196 2.386701 0.000000 40 H 4.987683 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338028 4.228551 43 H 6.830613 5.666808 6.563653 8.233915 9.337637 44 H 7.101287 8.264538 3.740180 4.576380 6.584162 45 H 7.984604 6.762864 7.384495 9.194505 11.159275 46 H 5.409917 4.812819 4.422493 5.913451 9.450802 47 H 9.684514 8.516942 8.763533 10.624106 13.250551 48 H 7.715701 7.083217 6.482915 7.969857 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128280 0.000000 43 H 10.392204 7.464399 0.000000 44 H 5.476655 4.155445 9.289781 0.000000 45 H 11.552520 9.163664 2.249090 10.215580 0.000000 46 H 8.370963 8.092442 4.774349 7.763938 4.281442 47 H 13.082163 11.136255 4.693239 11.498784 2.449258 48 H 10.394258 10.294727 6.323541 9.403959 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258614213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860405327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1291 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2393 753. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000003371 -0.000001971 2 9 0.000000369 -0.000003518 -0.000000948 3 9 0.000000230 -0.000000188 -0.000000669 4 8 -0.000000341 0.000001450 0.000000614 5 7 -0.000000869 -0.000001791 0.000003094 6 7 0.000000262 0.000000174 -0.000001487 7 7 -0.000000619 -0.000000238 0.000003958 8 7 -0.000001135 -0.000002544 0.000005505 9 7 -0.000000412 0.000005171 0.000000583 10 6 0.000000064 -0.000000277 0.000000012 11 6 0.000000462 -0.000000709 -0.000001894 12 6 -0.000000261 -0.000001909 0.000001321 13 6 0.000000066 -0.000000295 -0.000000094 14 6 0.000000723 0.000001045 -0.000003242 15 6 0.000000567 -0.000001007 -0.000001794 16 6 0.000000153 -0.000001897 -0.000000649 17 6 -0.000000067 0.000001358 0.000000074 18 6 0.000000238 -0.000000682 -0.000001359 19 6 0.000000436 -0.000001893 -0.000000772 20 6 -0.000000072 0.000001419 -0.000000109 21 6 -0.000000798 -0.000003009 0.000003674 22 6 0.000000451 -0.000002460 -0.000001530 23 6 0.000000046 -0.000000253 -0.000000500 24 6 0.000000269 0.000000634 -0.000000921 25 6 -0.000001247 -0.000000715 0.000005138 26 6 0.000000269 -0.000000035 -0.000000893 27 6 0.000000027 0.000002520 -0.000000625 28 6 0.000000088 0.000001134 -0.000000572 29 6 -0.000000122 0.000003677 -0.000000083 30 6 -0.000000124 0.000003015 -0.000000245 31 6 -0.000000363 0.000004237 0.000000328 32 1 0.000000725 -0.000001935 -0.000002490 33 1 -0.000000320 -0.000001659 0.000001690 34 1 0.000000004 -0.000003281 0.000000713 35 1 0.000000507 0.000002239 -0.000002649 36 1 0.000000729 0.000001335 -0.000003301 37 1 0.000001039 0.000000742 -0.000004552 38 1 -0.000000514 0.000001452 0.000001917 39 1 -0.000000195 0.000002631 0.000000385 40 1 0.000000445 -0.000003180 -0.000001175 41 1 -0.000000170 0.000002703 0.000000099 42 1 -0.000000436 -0.000004346 0.000002944 43 1 0.000000561 -0.000003422 -0.000001669 44 1 -0.000001521 0.000000433 0.000006255 45 1 0.000000391 -0.000001478 -0.000001322 46 1 -0.000000045 0.000003008 -0.000000451 47 1 0.000000116 0.000000597 -0.000000593 48 1 -0.000000325 0.000005120 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000052 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= -3.09D-11 DEPred=-1.91D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.12257257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 -0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 -0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00001 -0.00001 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 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3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.197422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570490 2.601822 2 9 0 -3.556458 -0.945767 1.733654 3 9 0 -6.924671 -0.955661 -1.506398 4 8 0 -0.782368 0.315561 -1.214376 5 7 0 -2.183202 1.986168 0.810110 6 7 0 1.563180 -1.044153 0.236812 7 7 0 -1.974633 2.727575 -0.298769 8 7 0 -3.796997 3.457325 0.804352 9 7 0 8.658715 0.774840 -1.744838 10 6 0 -1.502787 -0.184655 -0.115625 11 6 0 -0.864153 -1.546695 0.272599 12 6 0 -1.375826 0.813213 1.055001 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474237 -0.935801 15 6 0 0.491476 -1.365336 0.888590 16 6 0 -3.929330 -0.768461 0.445783 17 6 0 -3.407582 -0.220027 -1.795905 18 6 0 2.655859 -0.935366 1.065364 19 6 0 -5.260856 -0.963163 0.138685 20 6 0 -4.734908 -0.405252 -2.157415 21 6 0 -3.278583 2.424583 1.443639 22 6 0 2.396178 -1.184048 2.385799 23 6 0 -5.638400 -0.773937 -1.178612 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967427 3.596912 -0.254017 26 6 0 5.120585 -0.540737 1.252546 27 6 0 4.028799 -0.250310 -0.875045 28 6 0 6.331271 -0.193756 0.685551 29 6 0 5.234925 0.097347 -1.453370 30 6 0 6.394927 0.127947 -0.674334 31 6 0 7.643819 0.485018 -1.264973 32 1 0 -1.519380 -1.987155 1.024908 33 1 0 -0.332479 1.112533 1.137395 34 1 0 -1.699296 0.378646 1.995725 35 1 0 -0.097706 -2.051111 -1.674388 36 1 0 -1.754205 -2.608765 -1.389380 37 1 0 -0.395083 -3.448607 -0.632409 38 1 0 -1.020624 1.253176 -1.304459 39 1 0 -2.679141 0.062839 -2.540882 40 1 0 -5.972218 -1.247839 0.898215 41 1 0 -5.068740 -0.268229 -3.174906 42 1 0 -3.646996 1.972226 2.349095 43 1 0 3.070683 -1.162155 3.224197 44 1 0 -3.088530 4.355636 -1.008760 45 1 0 5.089013 -0.794033 2.302686 46 1 0 3.126124 -0.275722 -1.466819 47 1 0 7.228941 -0.172622 1.286117 48 1 0 5.285631 0.346032 -2.503507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522095 4.239977 6.279265 0.000000 5 N 4.942330 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075120 4.852514 7 N 5.854568 4.486241 6.287088 2.842120 1.350110 8 N 7.009099 4.506515 5.881867 4.799368 2.183728 9 N 9.329630 12.816819 15.680989 9.467121 11.204563 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362339 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953966 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196502 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248168 9.919724 4.310851 5.658359 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786235 3.394199 5.781239 4.212375 1.339189 22 C 1.710787 5.992992 10.103445 5.031227 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621303 11.064236 5.107909 6.655904 25 C 6.973528 4.993368 6.160694 4.057590 2.083715 26 C 4.694501 8.699805 12.364147 6.454751 7.741208 27 C 4.962213 8.051403 10.994300 4.856201 6.813995 28 C 6.065376 9.971521 13.457531 7.380582 8.789985 29 C 6.276755 9.409231 12.205220 6.025990 7.982455 30 C 6.749416 10.294724 13.389482 7.200029 8.901733 31 C 8.172472 11.682685 14.641541 8.428043 10.155282 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430380 3.339085 2.055231 35 H 4.384619 4.979910 6.916335 2.506294 5.178962 36 H 4.821523 3.970771 5.429564 3.086547 5.112260 37 H 3.909518 4.675121 7.043732 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936103 2.573927 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588622 4.749471 5.411930 42 H 5.647357 2.983563 5.846410 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060575 6.583544 44 H 7.927233 5.987041 6.570654 4.656486 3.121263 45 H 4.424295 8.665506 12.604120 6.933545 7.927321 46 H 4.889414 7.439684 10.073846 3.961017 6.203990 47 H 6.763422 10.822332 14.447699 8.406656 9.668267 48 H 7.096962 9.889633 12.319907 6.203500 8.333881 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022599 2.251759 0.000000 9 N 7.588300 10.907446 12.993801 0.000000 10 C 3.203607 2.955887 4.401565 10.335912 0.000000 11 C 2.479067 4.452978 5.824478 10.007228 1.553616 12 C 3.571694 2.419927 3.593915 10.417897 1.543447 13 C 4.634504 3.282763 4.147002 11.753361 1.526402 14 C 2.980103 5.376521 6.881285 10.009040 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503393 4.073999 4.243035 12.870100 2.558148 17 C 5.433194 3.603210 4.520608 12.107349 2.540244 18 C 1.375602 6.059658 7.810455 6.845168 4.387782 19 C 6.825222 4.961066 4.703904 14.153543 3.846275 20 C 6.768044 4.570371 4.956939 13.451839 3.829383 21 C 6.077107 2.197288 1.320604 12.465437 3.520353 22 C 2.309027 6.450713 7.899287 7.753630 4.738970 23 C 7.344331 5.143724 5.022598 14.391902 4.310510 24 C 2.447715 6.828997 8.740643 5.378872 5.501715 25 C 6.504367 1.320374 1.351967 12.056277 4.057656 26 C 3.733668 7.964331 9.783080 4.820105 6.772573 27 C 2.818810 6.726150 8.820998 4.821162 5.583858 28 C 4.864076 8.859521 10.766908 3.501709 7.874924 29 C 4.200173 7.760730 9.897594 3.502327 6.875016 30 C 5.054680 8.772038 10.823428 2.586346 7.923621 31 C 6.447317 9.923569 12.000374 1.159432 9.242827 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009297 2.714332 4.196647 9.447903 2.149972 34 H 3.970124 3.295145 3.911263 11.019854 2.194021 35 H 2.724920 5.315170 7.083204 9.201406 2.808496 36 H 4.012176 5.451105 6.766307 10.954636 2.749904 37 H 3.220518 6.383692 7.831296 10.052177 3.485320 38 H 3.785403 2.023709 4.124755 9.701151 1.926958 39 H 5.190212 3.553059 4.895174 11.388047 2.706831 40 H 7.567111 5.763452 5.184493 15.004705 4.704684 41 H 7.498282 5.178851 5.597462 13.841102 4.699171 42 H 6.380142 3.221573 2.148080 13.023999 3.914667 43 H 3.348277 7.279870 8.623240 7.724595 5.746872 44 H 7.235162 2.096529 2.143890 12.302913 4.891474 45 H 4.094130 8.310499 9.963946 5.620195 7.047794 46 H 2.436317 6.033395 8.186786 5.638310 4.822949 47 H 5.827646 9.778997 11.618085 3.482617 8.843534 48 H 4.826863 7.952613 10.154615 3.483842 7.215693 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394555 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994562 5.374469 22 C 3.902165 4.470804 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535134 6.990659 5.288238 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155767 26 C 6.147304 6.638943 8.275038 6.577956 4.716045 27 C 5.190249 5.836619 7.009421 5.292752 4.106865 28 C 7.333151 7.781377 9.375356 7.636067 5.959617 29 C 6.548328 7.106787 8.274735 6.556226 5.488582 30 C 7.509684 7.990294 9.379770 7.630758 6.286761 31 C 8.881305 9.319012 10.677043 8.928584 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010414 45 H 6.334662 6.777470 8.535782 6.905209 4.843904 46 H 4.534673 5.273795 6.173960 4.508195 3.698186 47 H 8.271244 8.664138 10.352612 8.618358 6.853760 48 H 7.007784 7.566786 8.529132 6.864890 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183928 6.830077 4.136319 4.805876 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884236 7.712990 1.466531 9.227957 9.081443 25 C 4.524539 4.140070 7.341911 5.119405 4.771187 26 C 9.088657 9.062315 2.503128 10.449568 10.429618 27 C 8.083618 7.493241 2.473753 9.371953 8.858388 28 C 10.279480 10.050054 3.768673 11.630497 11.427489 29 C 9.398935 8.655113 3.749947 10.668680 10.007290 30 C 10.423459 9.872599 4.258852 11.734940 11.240866 31 C 11.765869 11.086589 5.685746 13.061322 12.442745 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623430 5.440114 5.704456 34 H 2.948088 4.201561 4.643229 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579336 4.944270 36 H 3.389057 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348683 4.695138 7.058897 4.013349 5.210047 43 H 7.541535 8.249663 2.209994 8.886761 9.511146 44 H 5.392496 4.653825 8.080513 5.858776 5.166819 45 H 9.207565 9.450930 2.733346 10.575032 10.795975 46 H 7.326682 6.542226 2.658615 8.566893 7.892371 47 H 11.205721 11.074147 4.641508 12.567282 12.451735 48 H 9.739400 8.740314 4.614600 10.950962 10.054621 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886293 2.532456 9.735854 0.000000 25 C 2.086434 7.654702 5.205121 8.112687 0.000000 26 C 8.909302 3.020017 11.032710 1.398887 9.209007 27 C 8.119678 3.764362 9.686128 1.398585 8.008369 28 C 9.988978 4.399599 12.127850 2.417356 10.085521 29 C 9.289160 4.943650 10.911637 2.417915 8.997998 30 C 10.165488 5.203435 12.077610 2.792527 9.993201 31 C 11.419166 6.606940 13.342030 4.219441 11.104254 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650620 3.879576 34 H 2.642878 4.400805 5.188584 5.927341 4.126345 35 H 6.314421 4.843178 5.707562 4.821359 6.492528 36 H 5.973635 5.788565 4.300929 6.341779 6.424280 37 H 6.864322 4.693501 5.911394 5.330632 7.509958 38 H 3.744678 5.588614 5.044689 5.591329 3.222820 39 H 4.670501 7.182324 3.363508 7.316375 4.219305 40 H 4.586921 8.499826 2.156208 9.956163 5.816186 41 H 5.637983 9.353351 2.136689 9.739550 5.280759 42 H 1.077129 6.817871 4.894060 8.228506 3.142866 43 H 7.506547 1.076265 9.766451 2.938547 8.438333 44 H 3.127194 8.502538 5.730899 8.723115 1.077017 45 H 9.006338 2.722201 11.278176 2.156295 9.524881 46 H 7.535429 4.024990 8.783403 2.139035 7.321171 47 H 10.824894 5.058446 13.115065 3.397051 10.979404 48 H 9.656402 5.881786 11.060929 3.397835 9.151033 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699340 4.992795 6.805595 6.224039 7.036318 34 H 6.921587 6.438011 8.156851 7.749762 8.526929 35 H 6.170797 4.572732 7.095831 5.753405 6.921177 36 H 7.649788 6.266577 8.689795 7.495004 8.626080 37 H 6.513936 5.464312 7.587813 6.704085 7.674486 38 H 6.889909 5.285975 7.752684 6.363175 7.526858 39 H 8.694259 6.918781 9.574092 7.988511 9.264284 40 H 11.120964 10.205874 12.350392 11.529941 12.542408 41 H 11.113008 9.383757 12.036151 10.452887 11.739910 42 H 9.186288 8.616993 10.345272 9.841871 10.648132 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822299 8.478737 10.597184 9.360053 10.388511 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353830 3.321063 0.000000 34 H 9.896326 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972039 2.479231 4.892865 4.822441 1.768374 38 H 8.698516 4.021748 2.540860 3.480893 3.450643 39 H 10.410076 4.273451 4.487583 4.651950 3.447231 40 H 13.895274 4.515574 6.118433 4.701898 6.463237 41 H 12.877281 5.761172 6.552450 6.205403 5.490119 42 H 11.948045 4.685821 3.632259 2.541240 6.706200 43 H 6.616601 5.156178 4.594612 5.160999 5.901276 44 H 11.411864 6.843174 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863914 6.895691 6.655781 46 H 4.585742 5.542420 4.546551 5.975123 3.686214 47 H 2.666960 8.938338 7.671298 8.973342 8.122380 48 H 2.667270 8.012594 6.738461 8.308633 5.950971 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987669 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208408 6.989259 4.556679 5.338013 4.228538 43 H 6.830616 5.666816 6.563637 8.233907 9.337644 44 H 7.101280 8.264533 3.740178 4.576364 6.584158 45 H 7.984626 6.762903 7.384458 9.194488 11.159271 46 H 5.409871 4.812727 4.422602 5.913488 9.450833 47 H 9.684523 8.516957 8.763521 10.624098 13.250554 48 H 7.715660 7.083135 6.483015 7.969893 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392200 7.464406 0.000000 44 H 5.476636 4.155445 9.289771 0.000000 45 H 11.552508 9.163634 2.249079 10.215527 0.000000 46 H 8.370987 8.092566 4.774356 7.764098 4.281443 47 H 13.082156 11.136260 4.693234 11.498773 2.449256 48 H 10.394282 10.294857 6.323545 9.404136 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898410 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249988878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851779893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2427 923. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2599 2147. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000600 -0.000003277 -0.000002169 2 9 0.000000428 -0.000003557 -0.000000868 3 9 0.000000112 -0.000000203 -0.000000703 4 8 -0.000000089 0.000001359 0.000000636 5 7 -0.000000372 -0.000001853 0.000002934 6 7 0.000000391 0.000000190 -0.000001312 7 7 -0.000001280 -0.000000241 0.000004058 8 7 -0.000001067 -0.000002142 0.000004762 9 7 -0.000000410 0.000005242 0.000000600 10 6 -0.000000028 -0.000000399 -0.000000034 11 6 0.000000519 -0.000000604 -0.000001952 12 6 -0.000000180 -0.000001887 0.000001377 13 6 0.000000056 -0.000000314 -0.000000302 14 6 0.000000691 0.000001007 -0.000003152 15 6 0.000000381 -0.000001121 -0.000001741 16 6 0.000000350 -0.000001893 -0.000000628 17 6 -0.000000108 0.000001335 0.000000077 18 6 0.000000460 -0.000000509 -0.000001306 19 6 0.000000139 -0.000001922 -0.000000855 20 6 -0.000000033 0.000001400 -0.000000060 21 6 -0.000000636 -0.000003091 0.000003708 22 6 0.000000596 -0.000002529 -0.000001783 23 6 0.000000234 -0.000000195 -0.000000554 24 6 0.000000107 0.000000608 -0.000000930 25 6 -0.000001190 -0.000000517 0.000005420 26 6 0.000000186 -0.000000072 -0.000001039 27 6 -0.000000056 0.000002492 -0.000000341 28 6 0.000000066 0.000001099 -0.000000564 29 6 -0.000000222 0.000003707 -0.000000119 30 6 -0.000000129 0.000002987 -0.000000023 31 6 -0.000000165 0.000004206 0.000000185 32 1 0.000000645 -0.000001869 -0.000002466 33 1 -0.000000308 -0.000001682 0.000001678 34 1 -0.000000035 -0.000003303 0.000000842 35 1 0.000000529 0.000002279 -0.000002684 36 1 0.000000709 0.000001322 -0.000003327 37 1 0.000001053 0.000000725 -0.000004569 38 1 -0.000000551 0.000001451 0.000001935 39 1 -0.000000271 0.000002576 0.000000440 40 1 0.000000429 -0.000003179 -0.000001129 41 1 -0.000000167 0.000002688 0.000000155 42 1 -0.000000587 -0.000004476 0.000003253 43 1 0.000000586 -0.000003420 -0.000001674 44 1 -0.000001523 0.000000310 0.000006392 45 1 0.000000386 -0.000001525 -0.000001297 46 1 -0.000000046 0.000003040 -0.000000470 47 1 0.000000116 0.000000580 -0.000000624 48 1 -0.000000316 0.000005177 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006392 RMS 0.000001892 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 0.000000055 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= 2.86D-11 DEPred=-2.20D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.59127987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 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D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.412784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570529 2.601825 2 9 0 -3.556452 -0.945736 1.733666 3 9 0 -6.924681 -0.955650 -1.506371 4 8 0 -0.782365 0.315523 -1.214395 5 7 0 -2.183171 1.986171 0.810077 6 7 0 1.563171 -1.044162 0.236819 7 7 0 -1.974604 2.727560 -0.298814 8 7 0 -3.796944 3.457352 0.804318 9 7 0 8.658684 0.774925 -1.744820 10 6 0 -1.502783 -0.184673 -0.115635 11 6 0 -0.864161 -1.546712 0.272605 12 6 0 -1.375806 0.813210 1.054979 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773680 -2.474269 -0.935784 15 6 0 0.491469 -1.365356 0.888596 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407587 -0.220055 -1.795906 18 6 0 2.655851 -0.935382 1.065371 19 6 0 -5.260859 -0.963141 0.138705 20 6 0 -4.734915 -0.405274 -2.157407 21 6 0 -3.278538 2.424611 1.443612 22 6 0 2.396175 -1.184081 2.385803 23 6 0 -5.638407 -0.773933 -1.178594 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967383 3.596913 -0.254062 26 6 0 5.120588 -0.540809 1.252536 27 6 0 4.028768 -0.250220 -0.875016 28 6 0 6.331268 -0.193807 0.685543 29 6 0 5.234889 0.097459 -1.453339 30 6 0 6.394905 0.127989 -0.674321 31 6 0 7.643792 0.485083 -1.264958 32 1 0 -1.519392 -1.987159 1.024919 33 1 0 -0.332456 1.112519 1.137363 34 1 0 -1.699277 0.378659 1.995711 35 1 0 -0.097715 -2.051156 -1.674374 36 1 0 -1.754219 -2.608795 -1.389363 37 1 0 -0.395103 -3.448638 -0.632381 38 1 0 -1.020614 1.253139 -1.304490 39 1 0 -2.679146 0.062791 -2.540891 40 1 0 -5.972220 -1.247798 0.898243 41 1 0 -5.068751 -0.268264 -3.174898 42 1 0 -3.646949 1.972271 2.349079 43 1 0 3.070680 -1.162192 3.224200 44 1 0 -3.088483 4.355629 -1.008814 45 1 0 5.089030 -0.794181 2.302658 46 1 0 3.126082 -0.275579 -1.466776 47 1 0 7.228950 -0.172728 1.286094 48 1 0 5.285580 0.346215 -2.503460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522112 4.239976 6.279266 0.000000 5 N 4.942352 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075110 4.852486 7 N 5.854594 4.486237 6.287089 2.842120 1.350110 8 N 7.009119 4.506519 5.881888 4.799373 2.183729 9 N 9.329629 12.816789 15.680976 9.467090 11.204482 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803682 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919721 4.310849 5.658337 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786253 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621284 11.064230 5.107897 6.655864 25 C 6.973552 4.993368 6.160707 4.057594 2.083716 26 C 4.694502 8.699798 12.364148 6.454758 7.741207 27 C 4.962210 8.051368 10.994284 4.856155 6.813895 28 C 6.065377 9.971509 13.457529 7.380580 8.789965 29 C 6.276753 9.409194 12.205203 6.025942 7.982349 30 C 6.749415 10.294698 13.389472 7.200004 8.901667 31 C 8.172471 11.682656 14.641529 8.428014 10.155207 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240592 3.871195 7.397572 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909498 4.675128 7.043738 3.828527 5.900426 38 H 5.132746 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982291 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647372 2.983570 5.846430 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060588 6.583550 44 H 7.927258 5.987041 6.570666 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933569 7.927361 46 H 4.889409 7.439637 10.073822 3.960941 6.203848 47 H 6.763424 10.822327 14.447702 8.406663 9.668270 48 H 7.096959 9.889586 12.319883 6.203434 8.333740 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907361 12.993697 0.000000 10 C 3.203595 2.955887 4.401571 10.335883 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571666 2.419928 3.593915 10.417837 1.543447 13 C 4.634497 3.282764 4.147015 11.753337 1.526402 14 C 2.980113 5.376521 6.881294 10.009060 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243046 12.870075 2.558147 17 C 5.433190 3.603215 4.520628 12.107331 2.540244 18 C 1.375602 6.059642 7.810431 6.845167 4.387776 19 C 6.825216 4.961065 4.703918 14.153523 3.846275 20 C 6.768041 4.570376 4.956963 13.451825 3.829383 21 C 6.077079 2.197287 1.320604 12.465345 3.520358 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022618 14.391886 4.310510 24 C 2.447714 6.828960 8.740596 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056177 4.057660 26 C 3.733665 7.964337 9.783075 4.820106 6.772574 27 C 2.818810 6.726043 8.820885 4.821162 5.583817 28 C 4.864074 8.859507 10.766882 3.501709 7.874918 29 C 4.200172 7.760615 9.897469 3.502327 6.874974 30 C 5.054678 8.771970 10.823346 2.586346 7.923596 31 C 6.447315 9.923491 12.000280 1.159432 9.242800 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009261 2.714334 4.196646 9.447832 2.149971 34 H 3.970099 3.295146 3.911263 11.019798 2.194021 35 H 2.724929 5.315168 7.083210 9.201424 2.808496 36 H 4.012184 5.451106 6.766321 10.954654 2.749904 37 H 3.220536 6.383692 7.831304 10.052216 3.485320 38 H 3.785389 2.023709 4.124758 9.701102 1.926957 39 H 5.190210 3.553067 4.895195 11.388031 2.706832 40 H 7.567104 5.763450 5.184504 15.004684 4.704684 41 H 7.498281 5.178858 5.597488 13.841092 4.699171 42 H 6.380114 3.221573 2.148081 13.023910 3.914673 43 H 3.348277 7.279883 8.623241 7.724595 5.746878 44 H 7.235138 2.096529 2.143890 12.302807 4.891477 45 H 4.094125 8.310550 9.963990 5.620196 7.047811 46 H 2.436318 6.033239 8.186631 5.638311 4.822887 47 H 5.827643 9.779008 11.618086 3.482617 8.843537 48 H 4.826864 7.952455 10.154448 3.483842 7.215638 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437278 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523498 3.431475 5.994570 5.374463 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535100 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155765 26 C 6.147302 6.638940 8.275039 6.577948 4.716044 27 C 5.190248 5.836538 7.009390 5.292786 4.106864 28 C 7.333149 7.781360 9.375352 7.636066 5.959615 29 C 6.548327 7.106704 8.274702 6.556260 5.488580 30 C 7.509682 7.990242 9.379750 7.630775 6.286759 31 C 8.881303 9.318955 10.677021 8.928603 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756041 6.230386 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777501 8.535795 6.905184 4.843901 46 H 4.534673 5.273680 6.173914 4.508252 3.698185 47 H 8.271241 8.664139 10.352615 8.618347 6.853759 48 H 7.007783 7.566680 8.529088 6.864938 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408048 4.183944 6.830051 4.136332 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140085 7.341891 5.119413 4.771204 26 C 9.088654 9.062320 2.503127 10.449565 10.429622 27 C 8.083588 7.493218 2.473751 9.371929 8.858369 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398903 8.655088 3.749946 10.668655 10.007269 30 C 10.423438 9.872585 4.258851 11.734923 11.240855 31 C 11.765846 11.086572 5.685746 13.061303 12.442732 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117499 4.453790 3.623405 5.440114 5.704459 34 H 2.948088 4.201563 4.643208 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695155 7.058870 4.013366 5.210067 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392500 4.653839 8.080496 5.858782 5.166836 45 H 9.207573 9.450944 2.733345 10.575039 10.795987 46 H 7.326641 6.542189 2.658613 8.566860 7.892342 47 H 11.205720 11.074153 4.641507 12.567282 12.451740 48 H 9.739359 8.740277 4.614599 10.950928 10.054592 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886248 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205134 8.112645 0.000000 26 C 8.909295 3.020020 11.032711 1.398886 9.209009 27 C 8.119574 3.764359 9.686109 1.398585 8.008255 28 C 9.988952 4.399601 12.127847 2.417355 10.085501 29 C 9.289047 4.943648 10.911616 2.417915 8.997872 30 C 10.165413 5.203435 12.077597 2.792526 9.993123 31 C 11.419081 6.606939 13.342015 4.219440 11.104163 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650577 3.879577 34 H 2.642877 4.400802 5.188586 5.927307 4.126346 35 H 6.314426 4.843175 5.707571 4.821368 6.492532 36 H 5.973648 5.788562 4.300937 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330652 7.509963 38 H 3.744681 5.588627 5.044688 5.591311 3.222823 39 H 4.670517 7.182332 3.363508 7.316372 4.219323 40 H 4.586931 8.499820 2.156208 9.956151 5.816191 41 H 5.638003 9.353355 2.136689 9.739548 5.280779 42 H 1.077129 6.817863 4.894080 8.228460 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730911 8.723074 1.077017 45 H 9.006374 2.722206 11.278184 2.156294 9.524931 46 H 7.535286 4.024985 8.783375 2.139035 7.321010 47 H 10.824892 5.058449 13.115068 3.397051 10.979412 48 H 9.656254 5.881783 11.060900 3.397835 9.150860 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426915 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992694 6.805575 6.223938 7.036255 34 H 6.921581 6.437938 8.156832 7.749688 8.526880 35 H 6.170789 4.572767 7.095829 5.753439 6.921192 36 H 7.649781 6.266607 8.689793 7.495033 8.626094 37 H 6.513925 5.464374 7.587814 6.704147 7.674518 38 H 6.889919 5.285905 7.752681 6.363102 7.526819 39 H 8.694266 6.918759 9.574095 7.988486 9.264272 40 H 11.120960 10.205850 12.350383 11.529915 12.542390 41 H 11.113014 9.383743 12.036154 10.452871 11.739903 42 H 9.186276 8.616895 10.345243 9.841765 10.648059 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822303 8.478620 10.597166 9.359921 10.388430 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763168 0.000000 33 H 8.353762 3.321064 0.000000 34 H 9.896273 2.563569 1.772995 0.000000 35 H 8.156657 3.051466 4.239081 4.683858 0.000000 36 H 9.894956 2.504063 4.717407 4.515155 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698471 4.021747 2.540862 3.480894 3.450641 39 H 10.410061 4.273445 4.487587 4.651953 3.447233 40 H 13.895254 4.515571 6.118432 4.701898 6.463247 41 H 12.877272 5.761164 6.552453 6.205406 5.490125 42 H 11.947963 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901273 44 H 11.411768 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863952 6.895715 6.655757 46 H 4.585743 5.542425 4.546409 5.975025 3.686277 47 H 2.666960 8.938336 7.671300 8.973339 8.122369 48 H 2.667270 8.012599 6.738334 8.308539 5.951020 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208425 6.989268 4.556682 5.338030 4.228552 43 H 6.830613 5.666807 6.563654 8.233916 9.337636 44 H 7.101287 8.264538 3.740181 4.576382 6.584162 45 H 7.984603 6.762862 7.384497 9.194505 11.159274 46 H 5.409919 4.812823 4.422488 5.913450 9.450800 47 H 9.684513 8.516942 8.763534 10.624107 13.250550 48 H 7.715703 7.083221 6.482911 7.969856 11.868047 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476656 4.155445 9.289782 0.000000 45 H 11.552520 9.163664 2.249090 10.215582 0.000000 46 H 8.370963 8.092436 4.774349 7.763931 4.281442 47 H 13.082164 11.136253 4.693240 11.498784 2.449258 48 H 10.394258 10.294720 6.323541 9.403951 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259066273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860857395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 806. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000729 -0.000003381 -0.000001959 2 9 0.000000367 -0.000003516 -0.000000952 3 9 0.000000237 -0.000000187 -0.000000667 4 8 -0.000000359 0.000001452 0.000000609 5 7 -0.000000890 -0.000001801 0.000003100 6 7 0.000000255 0.000000168 -0.000001499 7 7 -0.000000579 -0.000000229 0.000003971 8 7 -0.000001136 -0.000002550 0.000005544 9 7 -0.000000409 0.000005168 0.000000580 10 6 0.000000068 -0.000000267 0.000000020 11 6 0.000000460 -0.000000720 -0.000001891 12 6 -0.000000268 -0.000001909 0.000001317 13 6 0.000000071 -0.000000293 -0.000000083 14 6 0.000000725 0.000001049 -0.000003246 15 6 0.000000573 -0.000000993 -0.000001798 16 6 0.000000142 -0.000001895 -0.000000653 17 6 -0.000000063 0.000001360 0.000000075 18 6 0.000000226 -0.000000693 -0.000001360 19 6 0.000000451 -0.000001892 -0.000000769 20 6 -0.000000074 0.000001420 -0.000000113 21 6 -0.000000806 -0.000003007 0.000003662 22 6 0.000000441 -0.000002452 -0.000001515 23 6 0.000000035 -0.000000259 -0.000000493 24 6 0.000000274 0.000000634 -0.000000924 25 6 -0.000001264 -0.000000736 0.000005115 26 6 0.000000280 -0.000000032 -0.000000885 27 6 0.000000033 0.000002522 -0.000000643 28 6 0.000000094 0.000001138 -0.000000581 29 6 -0.000000111 0.000003676 -0.000000078 30 6 -0.000000121 0.000003016 -0.000000254 31 6 -0.000000386 0.000004235 0.000000342 32 1 0.000000730 -0.000001939 -0.000002492 33 1 -0.000000321 -0.000001659 0.000001691 34 1 0.000000005 -0.000003277 0.000000706 35 1 0.000000506 0.000002236 -0.000002648 36 1 0.000000730 0.000001335 -0.000003300 37 1 0.000001039 0.000000743 -0.000004551 38 1 -0.000000513 0.000001451 0.000001916 39 1 -0.000000190 0.000002636 0.000000381 40 1 0.000000447 -0.000003180 -0.000001178 41 1 -0.000000170 0.000002703 0.000000095 42 1 -0.000000428 -0.000004340 0.000002930 43 1 0.000000559 -0.000003423 -0.000001669 44 1 -0.000001521 0.000000439 0.000006249 45 1 0.000000391 -0.000001476 -0.000001321 46 1 -0.000000045 0.000003006 -0.000000450 47 1 0.000000113 0.000000597 -0.000000592 48 1 -0.000000326 0.000005117 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001891 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 0.000000058 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.86D-11 DEPred=-2.41D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.20713249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 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-3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00001 0.00001 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.740419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570487 2.601822 2 9 0 -3.556459 -0.945769 1.733653 3 9 0 -6.924670 -0.955662 -1.506400 4 8 0 -0.782368 0.315563 -1.214374 5 7 0 -2.183204 1.986168 0.810112 6 7 0 1.563180 -1.044152 0.236811 7 7 0 -1.974635 2.727577 -0.298766 8 7 0 -3.797001 3.457323 0.804355 9 7 0 8.658717 0.774834 -1.744839 10 6 0 -1.502787 -0.184654 -0.115625 11 6 0 -0.864153 -1.546693 0.272599 12 6 0 -1.375827 0.813213 1.055003 13 6 0 -2.968340 -0.395534 -0.486549 14 6 0 -0.773666 -2.474235 -0.935802 15 6 0 0.491476 -1.365335 0.888589 16 6 0 -3.929330 -0.768462 0.445783 17 6 0 -3.407582 -0.220025 -1.795905 18 6 0 2.655859 -0.935365 1.065364 19 6 0 -5.260856 -0.963165 0.138684 20 6 0 -4.734907 -0.405251 -2.157416 21 6 0 -3.278586 2.424582 1.443640 22 6 0 2.396179 -1.184045 2.385799 23 6 0 -5.638400 -0.773937 -1.178614 24 6 0 3.952391 -0.572936 0.483672 25 6 0 -2.967430 3.596912 -0.254014 26 6 0 5.120585 -0.540733 1.252547 27 6 0 4.028801 -0.250316 -0.875047 28 6 0 6.331271 -0.193753 0.685552 29 6 0 5.234927 0.097340 -1.453373 30 6 0 6.394929 0.127944 -0.674335 31 6 0 7.643821 0.485013 -1.264975 32 1 0 -1.519380 -1.987155 1.024908 33 1 0 -0.332481 1.112534 1.137397 34 1 0 -1.699298 0.378646 1.995726 35 1 0 -0.097705 -2.051108 -1.674388 36 1 0 -1.754205 -2.608763 -1.389381 37 1 0 -0.395081 -3.448605 -0.632411 38 1 0 -1.020624 1.253179 -1.304456 39 1 0 -2.679141 0.062842 -2.540881 40 1 0 -5.972218 -1.247842 0.898213 41 1 0 -5.068739 -0.268226 -3.174907 42 1 0 -3.646999 1.972223 2.349096 43 1 0 3.070683 -1.162152 3.224197 44 1 0 -3.088533 4.355636 -1.008757 45 1 0 5.089012 -0.794024 2.302688 46 1 0 3.126127 -0.275731 -1.466822 47 1 0 7.228941 -0.172615 1.286118 48 1 0 5.285635 0.346020 -2.503511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522094 4.239977 6.279264 0.000000 5 N 4.942328 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334878 8.665461 3.075120 4.852516 7 N 5.854566 4.486242 6.287088 2.842120 1.350110 8 N 7.009098 4.506515 5.881865 4.799367 2.183728 9 N 9.329630 12.816822 15.680990 9.467123 11.204569 10 C 3.788353 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544988 2.882662 6.362339 2.397900 1.444871 13 C 4.969664 2.361766 4.123880 2.411195 2.823167 14 C 3.953967 4.148028 6.361328 2.803685 4.993015 15 C 1.743805 4.156435 7.804040 2.978348 4.288664 16 C 5.208519 1.352435 3.580241 3.719489 3.281719 17 C 6.196502 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248169 9.919724 4.310851 5.658360 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350028 4.101380 2.349859 4.126919 4.586534 21 C 5.786233 3.394199 5.781238 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031226 5.788246 23 C 7.460361 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621304 11.064236 5.107909 6.655907 25 C 6.973526 4.993368 6.160693 4.057589 2.083715 26 C 4.694501 8.699806 12.364147 6.454751 7.741209 27 C 4.962213 8.051406 10.994301 4.856204 6.814002 28 C 6.065376 9.971522 13.457531 7.380582 8.789986 29 C 6.276755 9.409234 12.205221 6.025993 7.982462 30 C 6.749416 10.294726 13.389483 7.200031 8.901738 31 C 8.172472 11.682687 14.641542 8.428045 10.155287 32 H 2.789563 2.395098 6.057117 3.295464 4.034116 33 H 3.240563 3.871197 7.397571 2.523567 2.072565 34 H 3.183482 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979909 6.916334 2.506294 5.178962 36 H 4.821524 3.970770 5.429563 3.086548 5.112260 37 H 3.909519 4.675121 7.043732 3.828529 5.900425 38 H 5.132722 4.527244 6.306942 0.971598 2.521957 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936103 2.573927 2.602825 5.817371 4.982290 41 H 8.297624 5.180735 2.588622 4.749471 5.411929 42 H 5.647357 2.983563 5.846408 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060574 6.583544 44 H 7.927231 5.987042 6.570653 4.656486 3.121263 45 H 4.424295 8.665506 12.604120 6.933543 7.927319 46 H 4.889414 7.439687 10.073847 3.961022 6.204000 47 H 6.763422 10.822333 14.447699 8.406655 9.668267 48 H 7.096963 9.889636 12.319908 6.203504 8.333890 6 7 8 9 10 6 N 0.000000 7 N 5.198934 0.000000 8 N 7.022601 2.251759 0.000000 9 N 7.588300 10.907452 12.993808 0.000000 10 C 3.203608 2.955887 4.401565 10.335915 0.000000 11 C 2.479067 4.452978 5.824478 10.007228 1.553616 12 C 3.571696 2.419927 3.593914 10.417902 1.543447 13 C 4.634505 3.282763 4.147001 11.753362 1.526402 14 C 2.980102 5.376521 6.881284 10.009039 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503394 4.073999 4.243035 12.870102 2.558148 17 C 5.433194 3.603210 4.520607 12.107351 2.540244 18 C 1.375602 6.059659 7.810457 6.845168 4.387783 19 C 6.825222 4.961067 4.703903 14.153545 3.846275 20 C 6.768044 4.570371 4.956937 13.451840 3.829383 21 C 6.077109 2.197288 1.320604 12.465443 3.520352 22 C 2.309027 6.450712 7.899287 7.753630 4.738970 23 C 7.344331 5.143725 5.022597 14.391903 4.310510 24 C 2.447715 6.828999 8.740646 5.378872 5.501716 25 C 6.504369 1.320374 1.351967 12.056284 4.057656 26 C 3.733669 7.964331 9.783081 4.820105 6.772573 27 C 2.818810 6.726157 8.821006 4.821162 5.583860 28 C 4.864076 8.859522 10.766911 3.501709 7.874925 29 C 4.200173 7.760738 9.897602 3.502327 6.875019 30 C 5.054680 8.772043 10.823434 2.586346 7.923622 31 C 6.447317 9.923575 12.000381 1.159432 9.242829 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009300 2.714331 4.196647 9.447909 2.149972 34 H 3.970126 3.295145 3.911263 11.019858 2.194021 35 H 2.724919 5.315170 7.083203 9.201405 2.808496 36 H 4.012175 5.451105 6.766306 10.954635 2.749904 37 H 3.220517 6.383692 7.831296 10.052174 3.485320 38 H 3.785404 2.023709 4.124755 9.701155 1.926958 39 H 5.190212 3.553058 4.895173 11.388048 2.706831 40 H 7.567111 5.763452 5.184492 15.004707 4.704684 41 H 7.498282 5.178851 5.597460 13.841103 4.699171 42 H 6.380144 3.221573 2.148080 13.024005 3.914667 43 H 3.348277 7.279869 8.623240 7.724595 5.746872 44 H 7.235164 2.096529 2.143890 12.302920 4.891473 45 H 4.094130 8.310496 9.963944 5.620194 7.047793 46 H 2.436317 6.033406 8.186796 5.638310 4.822953 47 H 5.827646 9.778996 11.618086 3.482617 8.843534 48 H 4.826863 7.952624 10.154626 3.483842 7.215697 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394557 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814932 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470804 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535136 6.990659 5.288238 3.573483 25 C 5.581914 3.463481 3.999212 6.491244 6.155767 26 C 6.147304 6.638944 8.275038 6.577956 4.716045 27 C 5.190249 5.836625 7.009422 5.292749 4.106865 28 C 7.333151 7.781378 9.375357 7.636067 5.959617 29 C 6.548328 7.106792 8.274737 6.556224 5.488582 30 C 7.509685 7.990298 9.379771 7.630757 6.286761 31 C 8.881305 9.319016 10.677044 8.928583 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623099 34 H 2.715432 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680972 1.088709 3.431960 37 H 2.157855 4.687465 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897700 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718325 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756026 6.230376 5.513561 43 H 4.933836 5.327187 7.129315 5.814308 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010414 45 H 6.334663 6.777469 8.535782 6.905210 4.843904 46 H 4.534673 5.273803 6.173963 4.508191 3.698186 47 H 8.271244 8.664139 10.352612 8.618358 6.853760 48 H 7.007784 7.566793 8.529135 6.864887 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616378 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183926 6.830079 4.136319 4.805874 22 C 6.629361 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593965 1.383336 1.382129 24 C 7.884236 7.712990 1.466531 9.227958 9.081443 25 C 4.524539 4.140069 7.341912 5.119405 4.771186 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083620 7.493243 2.473753 9.371954 8.858389 28 C 10.279480 10.050054 3.768673 11.630498 11.427489 29 C 9.398937 8.655115 3.749947 10.668682 10.007291 30 C 10.423460 9.872600 4.258852 11.734941 11.240866 31 C 11.765870 11.086590 5.685746 13.061323 12.442746 32 H 2.761966 3.826884 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623432 5.440114 5.704456 34 H 2.948088 4.201560 4.643231 4.234827 5.203653 35 H 4.563075 3.784563 4.041440 5.579335 4.944270 36 H 3.389056 2.933426 5.317395 4.164082 3.785489 37 H 4.564710 4.566465 4.301982 5.517949 5.515590 38 H 3.951068 2.847704 4.891043 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348682 4.695137 7.058900 4.013348 5.210046 43 H 7.541535 8.249663 2.209994 8.886761 9.511145 44 H 5.392496 4.653824 8.080514 5.858775 5.166818 45 H 9.207565 9.450929 2.733346 10.575032 10.795974 46 H 7.326685 6.542228 2.658615 8.566895 7.892373 47 H 11.205722 11.074147 4.641508 12.567283 12.451734 48 H 9.739403 8.740316 4.614600 10.950964 10.054623 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761876 8.799300 0.000000 24 C 7.886297 2.532457 9.735854 0.000000 25 C 2.086434 7.654702 5.205121 8.112690 0.000000 26 C 8.909304 3.020017 11.032710 1.398887 9.209008 27 C 8.119685 3.764362 9.686129 1.398585 8.008376 28 C 9.988981 4.399599 12.127850 2.417356 10.085523 29 C 9.289168 4.943651 10.911638 2.417915 8.998007 30 C 10.165493 5.203435 12.077611 2.792527 9.993206 31 C 11.419172 6.606940 13.342031 4.219441 11.104260 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650623 3.879576 34 H 2.642878 4.400805 5.188584 5.927343 4.126345 35 H 6.314420 4.843179 5.707561 4.821358 6.492527 36 H 5.973634 5.788565 4.300928 6.341778 6.424280 37 H 6.864322 4.693501 5.911394 5.330631 7.509958 38 H 3.744678 5.588613 5.044689 5.591331 3.222820 39 H 4.670499 7.182324 3.363508 7.316375 4.219304 40 H 4.586921 8.499827 2.156208 9.956164 5.816186 41 H 5.637982 9.353351 2.136689 9.739550 5.280758 42 H 1.077129 6.817872 4.894059 8.228510 3.142866 43 H 7.506548 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502537 5.730898 8.723118 1.077017 45 H 9.006336 2.722201 11.278175 2.156295 9.524878 46 H 7.535438 4.024991 8.783405 2.139035 7.321182 47 H 10.824895 5.058446 13.115065 3.397051 10.979404 48 H 9.656412 5.881786 11.060930 3.397835 9.151044 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490504 8.366442 33 H 5.699341 4.992802 6.805597 6.224046 7.036323 34 H 6.921588 6.438016 8.156853 7.749767 8.526933 35 H 6.170797 4.572729 7.095831 5.753403 6.921176 36 H 7.649789 6.266575 8.689795 7.495002 8.626078 37 H 6.513936 5.464307 7.587813 6.704081 7.674483 38 H 6.889909 5.285980 7.752684 6.363180 7.526861 39 H 8.694258 6.918783 9.574092 7.988513 9.264285 40 H 11.120965 10.205875 12.350392 11.529943 12.542409 41 H 11.113007 9.383758 12.036151 10.452887 11.739910 42 H 9.186289 8.617000 10.345275 9.841878 10.648137 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822299 8.478745 10.597186 9.360062 10.388516 45 H 1.080717 3.393768 2.125714 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353835 3.321063 0.000000 34 H 9.896330 2.563567 1.772995 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894938 2.504062 4.717410 4.515150 1.770931 37 H 8.972036 2.479231 4.892866 4.822441 1.768374 38 H 8.698519 4.021748 2.540860 3.480893 3.450644 39 H 10.410077 4.273451 4.487583 4.651950 3.447231 40 H 13.895276 4.515574 6.118433 4.701898 6.463236 41 H 12.877282 5.761172 6.552450 6.205403 5.490118 42 H 11.948051 4.685821 3.632260 2.541240 6.706199 43 H 6.616601 5.156178 4.594612 5.160999 5.901276 44 H 11.411870 6.843174 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863912 6.895690 6.655782 46 H 4.585742 5.542420 4.546560 5.975130 3.686210 47 H 2.666960 8.938338 7.671299 8.973343 8.122381 48 H 2.667270 8.012594 6.738470 8.308639 5.950968 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052693 4.603200 2.386698 0.000000 40 H 4.987668 6.187942 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208407 6.989258 4.556678 5.338012 4.228537 43 H 6.830616 5.666816 6.563636 8.233906 9.337645 44 H 7.101279 8.264533 3.740177 4.576362 6.584159 45 H 7.984627 6.762905 7.384456 9.194487 11.159271 46 H 5.409868 4.812721 4.422609 5.913490 9.450835 47 H 9.684524 8.516958 8.763520 10.624097 13.250554 48 H 7.715657 7.083130 6.483021 7.969895 11.868082 41 42 43 44 45 41 H 0.000000 42 H 6.128259 0.000000 43 H 10.392200 7.464407 0.000000 44 H 5.476634 4.155445 9.289770 0.000000 45 H 11.552507 9.163633 2.249078 10.215523 0.000000 46 H 8.370988 8.092575 4.774356 7.764109 4.281443 47 H 13.082156 11.136262 4.693234 11.498773 2.449256 48 H 10.394283 10.294866 6.323546 9.404148 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898411 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249305111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851096119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3515. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3515. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000590 -0.000003266 -0.000002181 2 9 0.000000428 -0.000003559 -0.000000865 3 9 0.000000105 -0.000000204 -0.000000705 4 8 -0.000000072 0.000001356 0.000000641 5 7 -0.000000352 -0.000001844 0.000002930 6 7 0.000000398 0.000000195 -0.000001300 7 7 -0.000001321 -0.000000252 0.000004045 8 7 -0.000001067 -0.000002137 0.000004721 9 7 -0.000000412 0.000005245 0.000000603 10 6 -0.000000033 -0.000000410 -0.000000042 11 6 0.000000521 -0.000000594 -0.000001955 12 6 -0.000000173 -0.000001886 0.000001381 13 6 0.000000050 -0.000000316 -0.000000312 14 6 0.000000690 0.000001002 -0.000003147 15 6 0.000000376 -0.000001136 -0.000001737 16 6 0.000000361 -0.000001894 -0.000000625 17 6 -0.000000111 0.000001333 0.000000077 18 6 0.000000470 -0.000000498 -0.000001305 19 6 0.000000125 -0.000001923 -0.000000858 20 6 -0.000000032 0.000001399 -0.000000057 21 6 -0.000000626 -0.000003093 0.000003720 22 6 0.000000606 -0.000002538 -0.000001798 23 6 0.000000244 -0.000000189 -0.000000560 24 6 0.000000101 0.000000608 -0.000000928 25 6 -0.000001173 -0.000000493 0.000005443 26 6 0.000000177 -0.000000075 -0.000001047 27 6 -0.000000061 0.000002490 -0.000000325 28 6 0.000000061 0.000001095 -0.000000556 29 6 -0.000000232 0.000003708 -0.000000123 30 6 -0.000000131 0.000002986 -0.000000013 31 6 -0.000000143 0.000004208 0.000000171 32 1 0.000000640 -0.000001865 -0.000002464 33 1 -0.000000308 -0.000001681 0.000001678 34 1 -0.000000036 -0.000003307 0.000000849 35 1 0.000000530 0.000002282 -0.000002685 36 1 0.000000708 0.000001321 -0.000003328 37 1 0.000001054 0.000000725 -0.000004569 38 1 -0.000000552 0.000001451 0.000001936 39 1 -0.000000276 0.000002572 0.000000443 40 1 0.000000427 -0.000003179 -0.000001126 41 1 -0.000000166 0.000002687 0.000000159 42 1 -0.000000594 -0.000004482 0.000003267 43 1 0.000000588 -0.000003420 -0.000001674 44 1 -0.000001523 0.000000303 0.000006397 45 1 0.000000385 -0.000001527 -0.000001297 46 1 -0.000000046 0.000003042 -0.000000471 47 1 0.000000119 0.000000580 -0.000000625 48 1 -0.000000314 0.000005180 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006397 RMS 0.000001892 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 0.000000061 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 3.68D-11 DEPred=-2.74D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.75876116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48972 0.51028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 -0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 -0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 -0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 -0.00000 0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 0.00000 2.49558 R14 2.55485 -0.00000 -0.00000 0.00000 -0.00000 2.55485 R15 2.19101 0.00000 -0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 -0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83463 -0.00000 -0.00000 0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 0.00000 2.62653 R25 2.63083 -0.00000 -0.00000 0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 -0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 0.00000 2.60836 R30 2.62311 -0.00000 -0.00000 0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 -0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 -0.00000 0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 -0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 -0.00000 0.00000 2.03877 R36 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 0.00000 2.03385 R40 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 0.00000 2.04026 R47 2.64348 -0.00000 -0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 -0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 -0.00000 0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 -0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 -0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 -0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 -0.00000 0.00000 -0.00000 1.94778 A17 1.85406 0.00000 -0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 -0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 -0.00000 0.00000 1.90201 A23 1.88110 -0.00000 -0.00000 0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 -0.00000 0.00000 1.90719 A27 2.13875 -0.00000 -0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 -0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 -0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 -0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 -0.00000 0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 -0.00000 0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 -0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 -0.00000 0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 -0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 -0.00000 0.00000 2.20853 A48 2.04413 -0.00000 -0.00000 0.00000 -0.00000 2.04413 A49 2.11373 0.00000 -0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 -0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 -0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 -0.00000 0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A55 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D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D120 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 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 0.000029 0.000004 NO Predicted change in Energy=-2.214436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570509 2.601824 2 9 0 -3.556455 -0.945752 1.733660 3 9 0 -6.924676 -0.955656 -1.506385 4 8 0 -0.782367 0.315542 -1.214385 5 7 0 -2.183187 1.986169 0.810094 6 7 0 1.563176 -1.044157 0.236815 7 7 0 -1.974619 2.727568 -0.298791 8 7 0 -3.796971 3.457338 0.804336 9 7 0 8.658700 0.774881 -1.744829 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546703 0.272602 12 6 0 -1.375816 0.813211 1.054991 13 6 0 -2.968340 -0.395539 -0.486549 14 6 0 -0.773673 -2.474252 -0.935793 15 6 0 0.491473 -1.365346 0.888592 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407585 -0.220041 -1.795905 18 6 0 2.655855 -0.935374 1.065367 19 6 0 -5.260857 -0.963152 0.138695 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278561 2.424597 1.443626 22 6 0 2.396177 -1.184064 2.385801 23 6 0 -5.638404 -0.773935 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967406 3.596912 -0.254038 26 6 0 5.120587 -0.540771 1.252541 27 6 0 4.028784 -0.250267 -0.875031 28 6 0 6.331270 -0.193780 0.685548 29 6 0 5.234907 0.097401 -1.453356 30 6 0 6.394917 0.127967 -0.674328 31 6 0 7.643806 0.485049 -1.264966 32 1 0 -1.519386 -1.987157 1.024913 33 1 0 -0.332468 1.112527 1.137379 34 1 0 -1.699287 0.378652 1.995718 35 1 0 -0.097710 -2.051133 -1.674381 36 1 0 -1.754212 -2.608779 -1.389372 37 1 0 -0.395092 -3.448622 -0.632395 38 1 0 -1.020619 1.253158 -1.304474 39 1 0 -2.679144 0.062816 -2.540886 40 1 0 -5.972219 -1.247819 0.898229 41 1 0 -5.068745 -0.268246 -3.174902 42 1 0 -3.646973 1.972248 2.349088 43 1 0 3.070682 -1.162173 3.224198 44 1 0 -3.088507 4.355632 -1.008786 45 1 0 5.089021 -0.794104 2.302673 46 1 0 3.126104 -0.275653 -1.466799 47 1 0 7.228945 -0.172672 1.286106 48 1 0 5.285607 0.346120 -2.503485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942340 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852500 7 N 5.854580 4.486239 6.287088 2.842120 1.350110 8 N 7.009109 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816805 15.680983 9.467106 11.204524 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545000 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148031 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248162 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786243 3.394201 5.781247 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064233 5.107903 6.655885 25 C 6.973540 4.993368 6.160700 4.057592 2.083716 26 C 4.694501 8.699801 12.364147 6.454754 7.741208 27 C 4.962212 8.051386 10.994292 4.856179 6.813947 28 C 6.065377 9.971515 13.457530 7.380581 8.789975 29 C 6.276754 9.409213 12.205212 6.025967 7.982404 30 C 6.749415 10.294712 13.389477 7.200017 8.901701 31 C 8.172472 11.682671 14.641536 8.428029 10.155246 32 H 2.789561 2.395099 6.057113 3.295463 4.034117 33 H 3.240578 3.871196 7.397572 2.523566 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979912 6.916339 2.506293 5.178961 36 H 4.821519 3.970776 5.429568 3.086545 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132734 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647364 2.983567 5.846419 4.863021 2.123997 43 H 2.443171 6.796138 11.060209 6.060581 6.583547 44 H 7.927245 5.987041 6.570660 4.656488 3.121263 45 H 4.424296 8.665509 12.604124 6.933556 7.927340 46 H 4.889411 7.439662 10.073835 3.960981 6.203922 47 H 6.763423 10.822330 14.447700 8.406659 9.668268 48 H 7.096961 9.889610 12.319896 6.203468 8.333813 6 7 8 9 10 6 N 0.000000 7 N 5.198921 0.000000 8 N 7.022586 2.251759 0.000000 9 N 7.588299 10.907405 12.993751 0.000000 10 C 3.203601 2.955887 4.401568 10.335898 0.000000 11 C 2.479067 4.452978 5.824480 10.007227 1.553615 12 C 3.571681 2.419928 3.593915 10.417868 1.543447 13 C 4.634501 3.282763 4.147008 11.753349 1.526402 14 C 2.980108 5.376521 6.881289 10.009050 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870088 2.558148 17 C 5.433192 3.603212 4.520618 12.107341 2.540244 18 C 1.375602 6.059650 7.810443 6.845168 4.387779 19 C 6.825219 4.961066 4.703911 14.153533 3.846275 20 C 6.768043 4.570373 4.956951 13.451832 3.829383 21 C 6.077093 2.197288 1.320604 12.465393 3.520355 22 C 2.309027 6.450717 7.899286 7.753629 4.738973 23 C 7.344329 5.143725 5.022608 14.391894 4.310510 24 C 2.447715 6.828979 8.740620 5.378872 5.501708 25 C 6.504355 1.320374 1.351967 12.056229 4.057658 26 C 3.733667 7.964334 9.783077 4.820106 6.772574 27 C 2.818810 6.726099 8.820944 4.821162 5.583838 28 C 4.864075 8.859514 10.766896 3.501709 7.874921 29 C 4.200172 7.760675 9.897534 3.502327 6.874996 30 C 5.054679 8.772006 10.823388 2.586346 7.923609 31 C 6.447316 9.923532 12.000329 1.159432 9.242814 32 H 3.318513 4.918136 5.905809 10.903842 2.133096 33 H 3.009280 2.714333 4.196646 9.447869 2.149971 34 H 3.970112 3.295145 3.911263 11.019827 2.194021 35 H 2.724924 5.315169 7.083207 9.201415 2.808496 36 H 4.012180 5.451106 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831300 10.052196 3.485320 38 H 3.785396 2.023709 4.124757 9.701128 1.926958 39 H 5.190211 3.553062 4.895184 11.388040 2.706831 40 H 7.567108 5.763451 5.184498 15.004695 4.704684 41 H 7.498282 5.178855 5.597474 13.841097 4.699171 42 H 6.380129 3.221573 2.148080 13.023956 3.914670 43 H 3.348277 7.279876 8.623240 7.724595 5.746875 44 H 7.235151 2.096529 2.143890 12.302862 4.891475 45 H 4.094128 8.310523 9.963967 5.620195 7.047802 46 H 2.436318 6.033320 8.186711 5.638310 4.822919 47 H 5.827644 9.779002 11.618085 3.482617 8.843535 48 H 4.826863 7.952538 10.154535 3.483842 7.215667 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394546 5.859304 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535118 6.990653 5.288243 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638942 8.275039 6.577952 4.716044 27 C 5.190248 5.836581 7.009406 5.292768 4.106865 28 C 7.333150 7.781369 9.375354 7.636067 5.959616 29 C 6.548327 7.106747 8.274719 6.556242 5.488581 30 C 7.509683 7.990269 9.379760 7.630766 6.286760 31 C 8.881304 9.318985 10.677032 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777485 8.535788 6.905197 4.843903 46 H 4.534673 5.273740 6.173938 4.508222 3.698186 47 H 8.271242 8.664139 10.352613 8.618353 6.853759 48 H 7.007784 7.566735 8.529111 6.864913 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183936 6.830064 4.136326 4.805885 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593963 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081441 25 C 4.524542 4.140077 7.341901 5.119409 4.771195 26 C 9.088656 9.062317 2.503127 10.449566 10.429620 27 C 8.083604 7.493230 2.473752 9.371941 8.858379 28 C 10.279476 10.050054 3.768673 11.630494 11.427489 29 C 9.398920 8.655101 3.749947 10.668668 10.007280 30 C 10.423449 9.872592 4.258851 11.734932 11.240860 31 C 11.765858 11.086581 5.685746 13.061313 12.442739 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944274 36 H 3.389063 2.933425 5.317398 4.164089 3.785491 37 H 4.564714 4.566465 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695147 7.058884 4.013357 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653832 8.080505 5.858779 5.166828 45 H 9.207569 9.450936 2.733346 10.575035 10.795981 46 H 7.326662 6.542208 2.658614 8.566877 7.892357 47 H 11.205721 11.074150 4.641507 12.567282 12.451737 48 H 9.739381 8.740297 4.614599 10.950946 10.054607 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886272 2.532456 9.735851 0.000000 25 C 2.086434 7.654705 5.205128 8.112667 0.000000 26 C 8.909299 3.020018 11.032710 1.398886 9.209008 27 C 8.119628 3.764360 9.686119 1.398585 8.008314 28 C 9.988966 4.399600 12.127849 2.417355 10.085512 29 C 9.289106 4.943649 10.911627 2.417915 8.997938 30 C 10.165452 5.203435 12.077604 2.792527 9.993163 31 C 11.419125 6.606939 13.342023 4.219441 11.104210 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778675 6.088962 4.650599 3.879576 34 H 2.642878 4.400803 5.188585 5.927325 4.126346 35 H 6.314423 4.843177 5.707566 4.821363 6.492530 36 H 5.973642 5.788564 4.300933 6.341783 6.424285 37 H 6.864325 4.693497 5.911397 5.330641 7.509961 38 H 3.744680 5.588620 5.044688 5.591321 3.222821 39 H 4.670509 7.182328 3.363508 7.316374 4.219313 40 H 4.586926 8.499823 2.156208 9.956158 5.816188 41 H 5.637993 9.353353 2.136689 9.739549 5.280769 42 H 1.077129 6.817867 4.894070 8.228484 3.142867 43 H 7.506546 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730905 8.723095 1.077017 45 H 9.006355 2.722203 11.278180 2.156294 9.524905 46 H 7.535361 4.024988 8.783390 2.139035 7.321094 47 H 10.824893 5.058448 13.115066 3.397051 10.979407 48 H 9.656331 5.881784 11.060915 3.397835 9.150950 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699339 4.992747 6.805585 6.223990 7.036288 34 H 6.921584 6.437976 8.156842 7.749727 8.526906 35 H 6.170793 4.572749 7.095830 5.753422 6.921184 36 H 7.649785 6.266591 8.689794 7.495018 8.626086 37 H 6.513931 5.464341 7.587814 6.704115 7.674501 38 H 6.889914 5.285942 7.752683 6.363140 7.526839 39 H 8.694263 6.918771 9.574094 7.988499 9.264279 40 H 11.120962 10.205862 12.350388 11.529929 12.542399 41 H 11.113011 9.383750 12.036152 10.452879 11.739907 42 H 9.186282 8.616946 10.345258 9.841820 10.648097 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822301 8.478681 10.597175 9.359990 10.388472 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353798 3.321063 0.000000 34 H 9.896300 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894948 2.504063 4.717409 4.515152 1.770931 37 H 8.972056 2.479232 4.892862 4.822441 1.768374 38 H 8.698495 4.021748 2.540861 3.480893 3.450642 39 H 10.410069 4.273448 4.487585 4.651952 3.447232 40 H 13.895265 4.515573 6.118433 4.701898 6.463242 41 H 12.877277 5.761168 6.552452 6.205404 5.490122 42 H 11.948005 4.685825 3.632258 2.541239 6.706203 43 H 6.616601 5.156178 4.594616 5.160999 5.901274 44 H 11.411818 6.843176 4.766499 5.174297 7.101727 45 H 4.570690 6.835722 5.863932 6.895702 6.655769 46 H 4.585742 5.542423 4.546483 5.975076 3.686244 47 H 2.666960 8.938337 7.671299 8.973340 8.122375 48 H 2.667270 8.012596 6.738400 8.308588 5.950995 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603197 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338021 4.228545 43 H 6.830615 5.666812 6.563645 8.233911 9.337640 44 H 7.101283 8.264535 3.740179 4.576372 6.584160 45 H 7.984615 6.762883 7.384477 9.194496 11.159272 46 H 5.409894 4.812773 4.422547 5.913470 9.450817 47 H 9.684519 8.516950 8.763527 10.624102 13.250552 48 H 7.715681 7.083176 6.482965 7.969875 11.868064 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392202 7.464402 0.000000 44 H 5.476646 4.155445 9.289776 0.000000 45 H 11.552514 9.163648 2.249084 10.215553 0.000000 46 H 8.370975 8.092504 4.774353 7.764018 4.281442 47 H 13.082160 11.136256 4.693237 11.498778 2.449257 48 H 10.394270 10.294792 6.323543 9.404047 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254311961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856103029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000677 -0.000003322 -0.000002063 2 9 0.000000399 -0.000003536 -0.000000913 3 9 0.000000186 -0.000000193 -0.000000685 4 8 -0.000000218 0.000001396 0.000000621 5 7 -0.000000729 -0.000001793 0.000003085 6 7 0.000000291 0.000000168 -0.000001432 7 7 -0.000000863 -0.000000240 0.000003974 8 7 -0.000001125 -0.000002438 0.000005265 9 7 -0.000000406 0.000005198 0.000000588 10 6 0.000000028 -0.000000334 0.000000001 11 6 0.000000477 -0.000000669 -0.000001942 12 6 -0.000000208 -0.000001920 0.000001351 13 6 0.000000062 -0.000000309 -0.000000163 14 6 0.000000712 0.000001034 -0.000003198 15 6 0.000000499 -0.000001048 -0.000001769 16 6 0.000000219 -0.000001897 -0.000000659 17 6 -0.000000081 0.000001352 0.000000070 18 6 0.000000315 -0.000000602 -0.000001341 19 6 0.000000316 -0.000001905 -0.000000815 20 6 -0.000000066 0.000001410 -0.000000094 21 6 -0.000000722 -0.000003032 0.000003667 22 6 0.000000497 -0.000002503 -0.000001593 23 6 0.000000119 -0.000000236 -0.000000499 24 6 0.000000226 0.000000633 -0.000000939 25 6 -0.000001203 -0.000000607 0.000005223 26 6 0.000000256 -0.000000045 -0.000000935 27 6 -0.000000001 0.000002511 -0.000000532 28 6 0.000000080 0.000001139 -0.000000623 29 6 -0.000000109 0.000003684 -0.000000067 30 6 -0.000000101 0.000003014 -0.000000177 31 6 -0.000000359 0.000004201 0.000000306 32 1 0.000000688 -0.000001903 -0.000002476 33 1 -0.000000315 -0.000001669 0.000001683 34 1 -0.000000012 -0.000003283 0.000000763 35 1 0.000000512 0.000002254 -0.000002660 36 1 0.000000723 0.000001328 -0.000003312 37 1 0.000001045 0.000000736 -0.000004561 38 1 -0.000000534 0.000001458 0.000001925 39 1 -0.000000226 0.000002611 0.000000406 40 1 0.000000443 -0.000003180 -0.000001160 41 1 -0.000000169 0.000002698 0.000000121 42 1 -0.000000490 -0.000004387 0.000003044 43 1 0.000000577 -0.000003420 -0.000001671 44 1 -0.000001526 0.000000397 0.000006299 45 1 0.000000382 -0.000001491 -0.000001307 46 1 -0.000000052 0.000003013 -0.000000457 47 1 0.000000109 0.000000595 -0.000000601 48 1 -0.000000327 0.000005132 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000021 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -4.09D-11 DEPred=-2.21D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-7.83802312D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 -0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 -0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00888 -0.00000 0.00000 -0.00000 -0.00000 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.269021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570493 2.601821 2 9 0 -3.556458 -0.945767 1.733654 3 9 0 -6.924672 -0.955660 -1.506396 4 8 0 -0.782368 0.315559 -1.214377 5 7 0 -2.183200 1.986168 0.810109 6 7 0 1.563179 -1.044154 0.236811 7 7 0 -1.974632 2.727575 -0.298771 8 7 0 -3.796992 3.457327 0.804354 9 7 0 8.658714 0.774844 -1.744836 10 6 0 -1.502787 -0.184657 -0.115626 11 6 0 -0.864154 -1.546696 0.272598 12 6 0 -1.375825 0.813212 1.055000 13 6 0 -2.968341 -0.395536 -0.486549 14 6 0 -0.773668 -2.474238 -0.935802 15 6 0 0.491475 -1.365338 0.888589 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407583 -0.220028 -1.795905 18 6 0 2.655858 -0.935367 1.065364 19 6 0 -5.260857 -0.963162 0.138686 20 6 0 -4.734909 -0.405253 -2.157415 21 6 0 -3.278579 2.424585 1.443640 22 6 0 2.396178 -1.184049 2.385799 23 6 0 -5.638401 -0.773936 -1.178612 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967424 3.596913 -0.254017 26 6 0 5.120584 -0.540736 1.252547 27 6 0 4.028798 -0.250310 -0.875045 28 6 0 6.331270 -0.193754 0.685552 29 6 0 5.234924 0.097348 -1.453370 30 6 0 6.394927 0.127949 -0.674333 31 6 0 7.643818 0.485021 -1.264972 32 1 0 -1.519381 -1.987156 1.024907 33 1 0 -0.332478 1.112532 1.137393 34 1 0 -1.699295 0.378646 1.995724 35 1 0 -0.097707 -2.051113 -1.674388 36 1 0 -1.754207 -2.608767 -1.389380 37 1 0 -0.395084 -3.448609 -0.632410 38 1 0 -1.020623 1.253174 -1.304460 39 1 0 -2.679142 0.062837 -2.540883 40 1 0 -5.972219 -1.247838 0.898216 41 1 0 -5.068742 -0.268229 -3.174905 42 1 0 -3.646991 1.972229 2.349097 43 1 0 3.070682 -1.162157 3.224196 44 1 0 -3.088527 4.355637 -1.008760 45 1 0 5.089012 -0.794031 2.302687 46 1 0 3.126124 -0.275723 -1.466820 47 1 0 7.228939 -0.172618 1.286118 48 1 0 5.285631 0.346032 -2.503507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522095 4.239977 6.279265 0.000000 5 N 4.942330 3.366751 6.041697 2.975199 0.000000 6 N 2.557715 5.334876 8.665461 3.075119 4.852512 7 N 5.854568 4.486241 6.287088 2.842120 1.350110 8 N 7.009098 4.506517 5.881871 4.799369 2.183728 9 N 9.329630 12.816818 15.680989 9.467120 11.204559 10 C 3.788354 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121586 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362340 2.397899 1.444871 13 C 4.969665 2.361766 4.123880 2.411196 2.823168 14 C 3.953966 4.148028 6.361329 2.803685 4.993016 15 C 1.743805 4.156433 7.804039 2.978348 4.288664 16 C 5.208518 1.352435 3.580241 3.719489 3.281720 17 C 6.196502 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919724 4.310850 5.658357 19 C 6.518451 2.334352 2.339793 4.850027 4.315244 20 C 7.350028 4.101380 2.349859 4.126920 4.586535 21 C 5.786234 3.394201 5.781243 4.212376 1.339189 22 C 1.710787 5.992991 10.103444 5.031227 5.788244 23 C 7.460361 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064236 5.107908 6.655901 25 C 6.973528 4.993369 6.160697 4.057591 2.083716 26 C 4.694501 8.699803 12.364147 6.454750 7.741205 27 C 4.962213 8.051402 10.994300 4.856200 6.813993 28 C 6.065376 9.971519 13.457531 7.380581 8.789981 29 C 6.276755 9.409230 12.205221 6.025989 7.982452 30 C 6.749416 10.294723 13.389483 7.200028 8.901730 31 C 8.172472 11.682683 14.641542 8.428042 10.155278 32 H 2.789562 2.395098 6.057116 3.295463 4.034117 33 H 3.240565 3.871197 7.397571 2.523567 2.072565 34 H 3.183483 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178962 36 H 4.821523 3.970771 5.429564 3.086548 5.112261 37 H 3.909517 4.675122 7.043733 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936102 2.573927 2.602825 5.817371 4.982291 41 H 8.297624 5.180735 2.588621 4.749471 5.411931 42 H 5.647356 2.983566 5.846414 4.863020 2.123997 43 H 2.443170 6.796140 11.060210 6.060575 6.583543 44 H 7.927233 5.987043 6.570657 4.656488 3.121264 45 H 4.424295 8.665504 12.604120 6.933544 7.927317 46 H 4.889414 7.439684 10.073847 3.961017 6.203989 47 H 6.763422 10.822331 14.447699 8.406654 9.668263 48 H 7.096962 9.889632 12.319908 6.203499 8.333879 6 7 8 9 10 6 N 0.000000 7 N 5.198931 0.000000 8 N 7.022597 2.251759 0.000000 9 N 7.588300 10.907443 12.993795 0.000000 10 C 3.203606 2.955887 4.401567 10.335912 0.000000 11 C 2.479067 4.452978 5.824479 10.007228 1.553616 12 C 3.571692 2.419928 3.593915 10.417894 1.543447 13 C 4.634504 3.282763 4.147005 11.753361 1.526402 14 C 2.980104 5.376521 6.881286 10.009042 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503393 4.073999 4.243038 12.870100 2.558148 17 C 5.433194 3.603210 4.520612 12.107350 2.540244 18 C 1.375602 6.059657 7.810452 6.845168 4.387782 19 C 6.825222 4.961067 4.703907 14.153543 3.846275 20 C 6.768044 4.570371 4.956943 13.451840 3.829383 21 C 6.077105 2.197288 1.320604 12.465432 3.520354 22 C 2.309027 6.450712 7.899285 7.753629 4.738970 23 C 7.344331 5.143725 5.022602 14.391902 4.310510 24 C 2.447715 6.828994 8.740639 5.378872 5.501715 25 C 6.504366 1.320374 1.351967 12.056272 4.057657 26 C 3.733668 7.964328 9.783075 4.820105 6.772572 27 C 2.818810 6.726148 8.820995 4.821162 5.583857 28 C 4.864076 8.859518 10.766903 3.501709 7.874923 29 C 4.200173 7.760728 9.897591 3.502327 6.875015 30 C 5.054680 8.772036 10.823423 2.586346 7.923620 31 C 6.447317 9.923566 12.000369 1.159432 9.242826 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009295 2.714332 4.196647 9.447900 2.149972 34 H 3.970123 3.295145 3.911263 11.019851 2.194021 35 H 2.724921 5.315169 7.083205 9.201408 2.808496 36 H 4.012176 5.451106 6.766309 10.954638 2.749904 37 H 3.220519 6.383692 7.831298 10.052179 3.485320 38 H 3.785402 2.023710 4.124756 9.701150 1.926958 39 H 5.190212 3.553059 4.895177 11.388048 2.706831 40 H 7.567111 5.763452 5.184496 15.004705 4.704684 41 H 7.498282 5.178852 5.597466 13.841104 4.699171 42 H 6.380140 3.221573 2.148080 13.023993 3.914668 43 H 3.348277 7.279870 8.623238 7.724595 5.746872 44 H 7.235161 2.096529 2.143890 12.302908 4.891475 45 H 4.094130 8.310496 9.963941 5.620195 7.047793 46 H 2.436317 6.033394 8.186784 5.638310 4.822949 47 H 5.827646 9.778993 11.618079 3.482617 8.843533 48 H 4.826863 7.952611 10.154612 3.483842 7.215693 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064837 1.389899 3.844042 4.482840 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394553 5.859306 4.258455 2.213747 19 C 4.437278 4.369052 2.443102 4.855176 5.814931 20 C 4.710690 4.804967 2.431594 4.632976 6.124948 21 C 4.792897 2.523497 3.431466 5.994564 5.374468 22 C 3.902165 4.470803 6.135976 4.769229 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535132 6.990658 5.288239 3.573483 25 C 5.581915 3.463482 3.999214 6.491246 6.155767 26 C 6.147304 6.638940 8.275037 6.577957 4.716045 27 C 5.190249 5.836617 7.009420 5.292753 4.106865 28 C 7.333151 7.781374 9.375356 7.636069 5.959617 29 C 6.548328 7.106784 8.274735 6.556227 5.488582 30 C 7.509685 7.990291 9.379769 7.630760 6.286761 31 C 8.881305 9.319009 10.677042 8.928586 7.695301 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884033 40 H 5.154904 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322379 6.973639 42 H 4.943568 2.859406 3.756030 6.230378 5.513560 43 H 4.933836 5.327187 7.129315 5.814307 3.485492 44 H 6.436400 4.443110 4.781296 7.211872 7.010414 45 H 6.334662 6.777467 8.535781 6.905210 4.843904 46 H 4.534674 5.273794 6.173961 4.508196 3.698186 47 H 8.271244 8.664135 10.352611 8.618359 6.853760 48 H 7.007784 7.566784 8.529132 6.864892 6.117110 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742692 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408040 4.183930 6.830074 4.136323 4.805879 22 C 6.629360 7.218007 1.368512 7.983012 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712990 1.466531 9.227957 9.081443 25 C 4.524541 4.140073 7.341909 5.119408 4.771190 26 C 9.088656 9.062315 2.503127 10.449567 10.429618 27 C 8.083618 7.493242 2.473753 9.371953 8.858388 28 C 10.279479 10.050054 3.768673 11.630496 11.427489 29 C 9.398934 8.655114 3.749947 10.668680 10.007290 30 C 10.423458 9.872599 4.258852 11.734939 11.240866 31 C 11.765868 11.086589 5.685746 13.061321 12.442746 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623428 5.440114 5.704457 34 H 2.948088 4.201561 4.643227 4.234827 5.203654 35 H 4.563076 3.784563 4.041442 5.579336 4.944271 36 H 3.389058 2.933426 5.317396 4.164084 3.785490 37 H 4.564711 4.566466 4.301984 5.517951 5.515591 38 H 3.951068 2.847705 4.891042 4.997439 4.156180 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348686 4.695141 7.058894 4.013353 5.210051 43 H 7.541534 8.249664 2.209994 8.886760 9.511146 44 H 5.392497 4.653827 8.080512 5.858778 5.166823 45 H 9.207564 9.450929 2.733346 10.575031 10.795975 46 H 7.326682 6.542227 2.658615 8.566894 7.892372 47 H 11.205720 11.074147 4.641507 12.567281 12.451735 48 H 9.739400 8.740315 4.614600 10.950963 10.054623 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761880 8.799300 0.000000 24 C 7.886290 2.532456 9.735854 0.000000 25 C 2.086434 7.654701 5.205124 8.112684 0.000000 26 C 8.909298 3.020017 11.032710 1.398887 9.209003 27 C 8.119675 3.764362 9.686129 1.398585 8.008366 28 C 9.988973 4.399599 12.127850 2.417356 10.085517 29 C 9.289157 4.943650 10.911638 2.417915 8.997995 30 C 10.165484 5.203435 12.077610 2.792527 9.993197 31 C 11.419161 6.606939 13.342030 4.219441 11.104249 32 H 4.767974 4.222394 4.826357 5.677431 5.908833 33 H 3.239565 3.778672 6.088962 4.650617 3.879576 34 H 2.642878 4.400804 5.188585 5.927339 4.126346 35 H 6.314422 4.843179 5.707562 4.821360 6.492529 36 H 5.973638 5.788565 4.300929 6.341780 6.424283 37 H 6.864323 4.693501 5.911395 5.330633 7.509960 38 H 3.744679 5.588614 5.044689 5.591328 3.222821 39 H 4.670503 7.182325 3.363508 7.316376 4.219308 40 H 4.586924 8.499825 2.156208 9.956163 5.816188 41 H 5.637986 9.353351 2.136689 9.739550 5.280762 42 H 1.077129 6.817869 4.894064 8.228502 3.142867 43 H 7.506545 1.076265 9.766451 2.938547 8.438332 44 H 3.127194 8.502537 5.730902 8.723112 1.077017 45 H 9.006333 2.722201 11.278175 2.156295 9.524877 46 H 7.535427 4.024990 8.783404 2.139035 7.321170 47 H 10.824889 5.058446 13.115065 3.397051 10.979399 48 H 9.656399 5.881786 11.060930 3.397835 9.151030 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709599 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060036 7.490505 8.366442 33 H 5.699337 4.992792 6.805591 6.224036 7.036315 34 H 6.921584 6.438009 8.156848 7.749760 8.526927 35 H 6.170798 4.572733 7.095833 5.753407 6.921178 36 H 7.649790 6.266578 8.689796 7.495005 8.626081 37 H 6.513937 5.464313 7.587815 6.704086 7.674487 38 H 6.889908 5.285974 7.752682 6.363174 7.526857 39 H 8.694259 6.918782 9.574093 7.988512 9.264285 40 H 11.120963 10.205874 12.350391 11.529941 12.542407 41 H 11.113008 9.383758 12.036151 10.452888 11.739911 42 H 9.186283 8.616990 10.345267 9.841868 10.648127 43 H 2.911300 4.307346 4.244285 5.305651 5.283324 44 H 9.822295 8.478735 10.597180 9.360050 10.388507 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141588 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353827 3.321063 0.000000 34 H 9.896323 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515150 1.770931 37 H 8.972041 2.479231 4.892864 4.822441 1.768374 38 H 8.698515 4.021748 2.540861 3.480893 3.450643 39 H 10.410077 4.273450 4.487584 4.651950 3.447232 40 H 13.895274 4.515573 6.118433 4.701898 6.463237 41 H 12.877282 5.761171 6.552451 6.205403 5.490119 42 H 11.948040 4.685822 3.632259 2.541240 6.706201 43 H 6.616600 5.156178 4.594612 5.160998 5.901276 44 H 11.411859 6.843175 4.766499 5.174297 7.101726 45 H 4.570689 6.835724 5.863910 6.895688 6.655782 46 H 4.585742 5.542421 4.546549 5.975122 3.686215 47 H 2.666960 8.938338 7.671294 8.973338 8.122382 48 H 2.667270 8.012595 6.738459 8.308631 5.950972 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790586 0.000000 39 H 3.052692 4.603200 2.386698 0.000000 40 H 4.987670 6.187943 5.968680 4.938585 0.000000 41 H 4.433098 6.198563 4.711740 2.494348 4.285583 42 H 6.208411 6.989261 4.556679 5.338016 4.228542 43 H 6.830616 5.666816 6.563638 8.233907 9.337643 44 H 7.101282 8.264534 3.740179 4.576366 6.584161 45 H 7.984627 6.762904 7.384457 9.194488 11.159269 46 H 5.409872 4.812728 4.422601 5.913489 9.450833 47 H 9.684525 8.516959 8.763519 10.624098 13.250552 48 H 7.715661 7.083137 6.483014 7.969894 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392200 7.464403 0.000000 44 H 5.476639 4.155445 9.289770 0.000000 45 H 11.552508 9.163629 2.249078 10.215522 0.000000 46 H 8.370988 8.092565 4.774356 7.764097 4.281443 47 H 13.082157 11.136254 4.693233 11.498768 2.449256 48 H 10.394284 10.294854 6.323545 9.404133 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249674328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851465379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3335 2781. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000633 -0.000003312 -0.000002152 2 9 0.000000425 -0.000003547 -0.000000856 3 9 0.000000133 -0.000000199 -0.000000689 4 8 -0.000000180 0.000001388 0.000000619 5 7 -0.000000412 -0.000001828 0.000002851 6 7 0.000000365 0.000000203 -0.000001380 7 7 -0.000001167 -0.000000189 0.000004071 8 7 -0.000001088 -0.000002139 0.000004921 9 7 -0.000000320 0.000005252 0.000000554 10 6 -0.000000000 -0.000000364 -0.000000006 11 6 0.000000533 -0.000000630 -0.000001948 12 6 -0.000000209 -0.000001905 0.000001376 13 6 0.000000085 -0.000000294 -0.000000314 14 6 0.000000697 0.000001026 -0.000003178 15 6 0.000000368 -0.000001103 -0.000001707 16 6 0.000000350 -0.000001882 -0.000000624 17 6 -0.000000116 0.000001330 0.000000081 18 6 0.000000464 -0.000000567 -0.000001285 19 6 0.000000155 -0.000001922 -0.000000831 20 6 -0.000000007 0.000001405 -0.000000055 21 6 -0.000000726 -0.000003078 0.000003737 22 6 0.000000553 -0.000002498 -0.000001733 23 6 0.000000199 -0.000000195 -0.000000592 24 6 0.000000129 0.000000605 -0.000000914 25 6 -0.000001152 -0.000000700 0.000005350 26 6 0.000000242 -0.000000066 -0.000001019 27 6 -0.000000024 0.000002511 -0.000000416 28 6 0.000000080 0.000001128 -0.000000708 29 6 -0.000000065 0.000003729 -0.000000047 30 6 0.000000002 0.000003032 -0.000000112 31 6 -0.000000553 0.000004118 0.000000375 32 1 0.000000660 -0.000001891 -0.000002463 33 1 -0.000000316 -0.000001680 0.000001679 34 1 -0.000000033 -0.000003289 0.000000818 35 1 0.000000518 0.000002266 -0.000002671 36 1 0.000000715 0.000001324 -0.000003321 37 1 0.000001051 0.000000724 -0.000004562 38 1 -0.000000540 0.000001448 0.000001925 39 1 -0.000000257 0.000002583 0.000000436 40 1 0.000000427 -0.000003178 -0.000001127 41 1 -0.000000165 0.000002686 0.000000150 42 1 -0.000000566 -0.000004461 0.000003221 43 1 0.000000576 -0.000003421 -0.000001677 44 1 -0.000001529 0.000000334 0.000006367 45 1 0.000000387 -0.000001540 -0.000001305 46 1 -0.000000065 0.000003051 -0.000000471 47 1 0.000000085 0.000000556 -0.000000622 48 1 -0.000000343 0.000005179 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001892 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 0.000000055 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.68D-11 DEPred=-5.27D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.75895312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00001 -0.00001 3.13707 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 0.00000 0.00000 1.06231 D12 3.13015 0.00000 0.00000 0.00000 0.00000 3.13015 D13 1.96865 0.00000 0.00000 0.00001 0.00001 1.96866 D14 -2.23947 0.00000 0.00000 0.00001 0.00001 -2.23947 D15 -0.17163 0.00000 0.00000 0.00001 0.00001 -0.17163 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00000 -0.00000 -3.01556 D19 0.13193 0.00000 0.00000 -0.00000 -0.00000 0.13193 D20 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D21 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D22 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13846 0.00000 0.00000 0.00001 0.00001 -3.13845 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13216 0.00000 0.00000 0.00000 0.00000 3.13216 D26 0.01731 0.00000 0.00000 -0.00000 -0.00000 0.01731 D27 -3.13049 -0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.92047 0.00000 0.00000 0.00001 0.00001 -0.92046 D31 1.23290 0.00000 0.00000 0.00001 0.00001 1.23291 D32 -3.00053 0.00000 0.00000 0.00001 0.00001 -3.00053 D33 -2.98168 0.00000 0.00000 0.00001 0.00001 -2.98168 D34 -0.82831 0.00000 0.00000 0.00001 0.00001 -0.82831 D35 1.22144 0.00000 0.00000 0.00001 0.00001 1.22145 D36 1.17438 0.00000 0.00000 0.00001 0.00001 1.17438 D37 -2.95544 -0.00000 0.00000 0.00001 0.00001 -2.95543 D38 -0.90569 0.00000 0.00000 0.00001 0.00001 -0.90568 D39 1.28834 -0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 -0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 -0.00000 0.00000 0.00000 0.00000 -3.03833 D49 0.10362 0.00000 0.00000 0.00000 0.00000 0.10363 D50 1.18571 0.00000 0.00000 0.00000 0.00000 1.18572 D51 -1.95551 0.00000 0.00000 0.00000 0.00000 -1.95551 D52 -0.93555 -0.00000 0.00000 0.00000 0.00000 -0.93554 D53 2.20641 -0.00000 0.00000 0.00001 0.00001 2.20642 D54 1.12704 0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97208 0.00000 0.00000 0.00000 0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 -0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D59 1.04899 -0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 0.00000 0.00000 0.00000 0.00000 1.07176 D62 -1.02292 0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84714 0.00000 0.00000 0.00003 0.00003 1.84718 D64 -1.28748 0.00000 0.00000 0.00003 0.00003 -1.28745 D65 -2.27403 0.00000 0.00000 0.00003 0.00003 -2.27400 D66 0.87453 0.00000 0.00000 0.00003 0.00003 0.87456 D67 -0.18419 0.00000 0.00000 0.00004 0.00004 -0.18416 D68 2.96437 0.00000 0.00000 0.00003 0.00003 2.96440 D69 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D72 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D73 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D74 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D75 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D76 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 D77 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D78 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D80 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13840 D87 -3.14078 -0.00000 0.00000 -0.00001 -0.00001 -3.14079 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05889 0.00000 0.00000 0.00009 0.00009 -3.05880 D90 0.08251 0.00000 0.00000 0.00009 0.00009 0.08260 D91 0.08573 0.00000 0.00000 0.00010 0.00010 0.08583 D92 -3.05606 0.00000 0.00000 0.00010 0.00010 -3.05596 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00001 -0.00001 3.13343 D112 -0.00485 -0.00000 0.00000 -0.00001 -0.00001 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.928083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570540 2.601829 2 9 0 -3.556450 -0.945723 1.733670 3 9 0 -6.924683 -0.955648 -1.506362 4 8 0 -0.782363 0.315509 -1.214401 5 7 0 -2.183161 1.986173 0.810064 6 7 0 1.563168 -1.044164 0.236824 7 7 0 -1.974594 2.727556 -0.298831 8 7 0 -3.796930 3.457359 0.804299 9 7 0 8.658671 0.774953 -1.744816 10 6 0 -1.502781 -0.184678 -0.115637 11 6 0 -0.864163 -1.546717 0.272610 12 6 0 -1.375800 0.813211 1.054971 13 6 0 -2.968339 -0.395547 -0.486548 14 6 0 -0.773684 -2.474280 -0.935774 15 6 0 0.491467 -1.365361 0.888600 16 6 0 -3.929328 -0.768440 0.445798 17 6 0 -3.407586 -0.220066 -1.795906 18 6 0 2.655849 -0.935388 1.065375 19 6 0 -5.260859 -0.963133 0.138712 20 6 0 -4.734916 -0.405283 -2.157404 21 6 0 -3.278526 2.424620 1.443599 22 6 0 2.396175 -1.184092 2.385807 23 6 0 -5.638408 -0.773933 -1.178588 24 6 0 3.952375 -0.572936 0.483685 25 6 0 -2.967371 3.596912 -0.254082 26 6 0 5.120592 -0.540846 1.252529 27 6 0 4.028754 -0.250177 -0.875002 28 6 0 6.331270 -0.193837 0.685537 29 6 0 5.234873 0.097511 -1.453326 30 6 0 6.394897 0.128003 -0.674318 31 6 0 7.643781 0.485105 -1.264955 32 1 0 -1.519395 -1.987158 1.024926 33 1 0 -0.332448 1.112517 1.137351 34 1 0 -1.699270 0.378666 1.995706 35 1 0 -0.097717 -2.051172 -1.674367 36 1 0 -1.754223 -2.608806 -1.389353 37 1 0 -0.395109 -3.448649 -0.632366 38 1 0 -1.020611 1.253125 -1.304501 39 1 0 -2.679146 0.062773 -2.540894 40 1 0 -5.972220 -1.247782 0.898253 41 1 0 -5.068752 -0.268280 -3.174896 42 1 0 -3.646937 1.972286 2.349068 43 1 0 3.070681 -1.162203 3.224203 44 1 0 -3.088470 4.355624 -1.008838 45 1 0 5.089042 -0.794256 2.302643 46 1 0 3.126062 -0.275507 -1.466755 47 1 0 7.228958 -0.172788 1.286079 48 1 0 5.285557 0.346301 -2.503439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721175 4.673639 0.000000 4 O 4.522118 4.239975 6.279265 0.000000 5 N 4.942362 3.366747 6.041702 2.975199 0.000000 6 N 2.557714 5.334860 8.665457 3.075107 4.852477 7 N 5.854605 4.486235 6.287090 2.842121 1.350110 8 N 7.009129 4.506516 5.881889 4.799373 2.183729 9 N 9.329628 12.816778 15.680968 9.467078 11.204455 10 C 3.788371 2.866476 5.650268 1.405871 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545021 2.882658 6.362341 2.397900 1.444871 13 C 4.969674 2.361766 4.123880 2.411195 2.823172 14 C 3.953951 4.148037 6.361336 2.803682 4.993017 15 C 1.743804 4.156426 7.804037 2.978352 4.288658 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196511 3.606473 3.604841 2.741676 3.627366 18 C 2.533881 6.248151 9.919719 4.310849 5.658332 19 C 6.518451 2.334353 2.339794 4.850027 4.315245 20 C 7.350032 4.101380 2.349859 4.126920 4.586544 21 C 5.786263 3.394200 5.781257 4.212379 1.339189 22 C 1.710787 5.992983 10.103442 5.031242 5.788252 23 C 7.460362 3.584035 1.339761 4.976880 4.848881 24 C 3.972097 7.621279 11.064227 5.107893 6.655852 25 C 6.973563 4.993366 6.160708 4.057594 2.083716 26 C 4.694503 8.699798 12.364149 6.454763 7.741215 27 C 4.962209 8.051353 10.994275 4.856134 6.813854 28 C 6.065378 9.971506 13.457528 7.380581 8.789966 29 C 6.276752 9.409179 12.205193 6.025922 7.982306 30 C 6.749415 10.294689 13.389466 7.199994 8.901644 31 C 8.172470 11.682645 14.641522 8.428002 10.155181 32 H 2.789559 2.395099 6.057109 3.295463 4.034118 33 H 3.240604 3.871193 7.397573 2.523566 2.072566 34 H 3.183509 2.296037 6.430382 3.339086 2.055231 35 H 4.384607 4.979917 6.916347 2.506290 5.178960 36 H 4.821511 3.970786 5.429575 3.086542 5.112265 37 H 3.909490 4.675131 7.043739 3.828527 5.900426 38 H 5.132755 4.527240 6.306940 0.971598 2.521958 39 H 6.389910 4.478686 4.486872 2.328357 3.895432 40 H 6.936099 2.573928 2.602826 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749472 5.411941 42 H 5.647380 2.983568 5.846431 4.863024 2.123997 43 H 2.443172 6.796133 11.060208 6.060593 6.583555 44 H 7.927269 5.987039 6.570667 4.656491 3.121264 45 H 4.424299 8.665518 12.604132 6.933583 7.927390 46 H 4.889406 7.439616 10.073809 3.960905 6.203786 47 H 6.763425 10.822329 14.447703 8.406670 9.668283 48 H 7.096958 9.889566 12.319870 6.203404 8.333681 6 7 8 9 10 6 N 0.000000 7 N 5.198900 0.000000 8 N 7.022563 2.251759 0.000000 9 N 7.588297 10.907330 12.993664 0.000000 10 C 3.203590 2.955888 4.401571 10.335871 0.000000 11 C 2.479067 4.452977 5.824482 10.007223 1.553615 12 C 3.571658 2.419928 3.593915 10.417816 1.543447 13 C 4.634494 3.282764 4.147016 11.753326 1.526401 14 C 2.980117 5.376521 6.881294 10.009065 2.538993 15 C 1.294806 4.923761 6.454153 8.844153 2.525774 16 C 5.503382 4.073997 4.243045 12.870065 2.558147 17 C 5.433188 3.603217 4.520632 12.107322 2.540244 18 C 1.375602 6.059638 7.810425 6.845167 4.387774 19 C 6.825214 4.961065 4.703918 14.153513 3.846275 20 C 6.768040 4.570378 4.956966 13.451816 3.829383 21 C 6.077070 2.197288 1.320604 12.465315 3.520358 22 C 2.309027 6.450728 7.899290 7.753629 4.738977 23 C 7.344325 5.143727 5.022620 14.391877 4.310510 24 C 2.447714 6.828948 8.740583 5.378871 5.501696 25 C 6.504333 1.320374 1.351967 12.056143 4.057660 26 C 3.733664 7.964347 9.783085 4.820105 6.772577 27 C 2.818810 6.725998 8.820839 4.821161 5.583799 28 C 4.864072 8.859509 10.766883 3.501709 7.874918 29 C 4.200172 7.760567 9.897420 3.502326 6.874956 30 C 5.054677 8.771946 10.823320 2.586346 7.923586 31 C 6.447313 9.923463 12.000249 1.159432 9.242789 32 H 3.318515 4.918136 5.905811 10.903842 2.133095 33 H 3.009250 2.714334 4.196646 9.447808 2.149971 34 H 3.970090 3.295146 3.911262 11.019778 2.194022 35 H 2.724932 5.315168 7.083211 9.201428 2.808495 36 H 4.012186 5.451106 6.766323 10.954658 2.749904 37 H 3.220542 6.383692 7.831305 10.052228 3.485320 38 H 3.785384 2.023710 4.124759 9.701084 1.926957 39 H 5.190208 3.553070 4.895199 11.388022 2.706832 40 H 7.567102 5.763449 5.184503 15.004675 4.704684 41 H 7.498280 5.178861 5.597492 13.841084 4.699171 42 H 6.380105 3.221574 2.148081 13.023882 3.914673 43 H 3.348277 7.279889 8.623246 7.724594 5.746881 44 H 7.235131 2.096529 2.143890 12.302771 4.891477 45 H 4.094123 8.310582 9.964023 5.620195 7.047822 46 H 2.436319 6.033169 8.186562 5.638311 4.822858 47 H 5.827641 9.779023 11.618101 3.482617 8.843541 48 H 4.826864 7.952387 10.154377 3.483841 7.215613 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874116 3.847315 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844050 4.482836 17 C 3.536632 3.650112 1.392174 3.571939 4.870410 18 C 3.659601 4.394531 5.859299 4.258460 2.213747 19 C 4.437278 4.369052 2.443103 4.855186 5.814927 20 C 4.710687 4.804971 2.431594 4.632978 6.124947 21 C 4.792899 2.523498 3.431476 5.994570 5.374461 22 C 3.902166 4.470809 6.135979 4.769223 2.429485 23 C 5.049415 5.067311 2.784126 5.159039 6.496031 24 C 4.918519 5.535089 6.990644 5.288251 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155764 26 C 6.147300 6.638946 8.275041 6.577942 4.716043 27 C 5.190247 5.836505 7.009376 5.292801 4.106864 28 C 7.333147 7.781360 9.375351 7.636062 5.959614 29 C 6.548326 7.106671 8.274688 6.556273 5.488580 30 C 7.509681 7.990224 9.379742 7.630779 6.286758 31 C 8.881301 9.318935 10.677011 8.928607 7.695298 32 H 1.090549 2.804209 2.630060 2.153536 2.109214 33 H 2.846405 1.088556 3.443723 4.166252 2.623089 34 H 2.715431 1.085561 2.893359 4.193994 3.011087 35 H 2.152355 4.157820 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680979 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426272 2.679705 3.753729 3.735311 39 H 3.714893 3.897706 2.124624 3.555817 4.884034 40 H 5.154905 5.039775 3.415740 5.647365 6.464764 41 H 5.585542 5.718330 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756042 6.230387 5.513551 43 H 4.933837 5.327196 7.129320 5.814301 3.485492 44 H 6.436402 4.443111 4.781302 7.211876 7.010413 45 H 6.334656 6.777522 8.535804 6.905170 4.843900 46 H 4.534673 5.273630 6.173892 4.508277 3.698184 47 H 8.271239 8.664148 10.352618 8.618339 6.853758 48 H 7.007782 7.566635 8.529068 6.864958 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616367 6.742690 0.000000 19 C 1.380283 2.780200 7.970806 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183947 6.830046 4.136332 4.805897 22 C 6.629358 7.218013 1.368512 7.983009 8.491158 23 C 2.357883 2.380003 8.593959 1.383336 1.382129 24 C 7.884218 7.712981 1.466530 9.227943 9.081436 25 C 4.524543 4.140088 7.341887 5.119412 4.771207 26 C 9.088656 9.062322 2.503127 10.449566 10.429624 27 C 8.083575 7.493206 2.473751 9.371917 8.858359 28 C 10.279471 10.050054 3.768673 11.630490 11.427489 29 C 9.398889 8.655075 3.749946 10.668643 10.007258 30 C 10.423430 9.872578 4.258850 11.734916 11.240849 31 C 11.765836 11.086564 5.685745 13.061294 12.442724 32 H 2.761963 3.826875 4.305871 3.979014 4.792611 33 H 4.117498 4.453791 3.623399 5.440113 5.704459 34 H 2.948088 4.201564 4.643202 4.234828 5.203657 35 H 4.563084 3.784568 4.041446 5.579347 4.944278 36 H 3.389072 2.933424 5.317401 4.164099 3.785492 37 H 4.564719 4.566464 4.301994 5.517959 5.515591 38 H 3.951065 2.847705 4.891039 4.997436 4.156179 39 H 3.342783 1.079644 6.516415 3.859795 2.142973 40 H 2.146600 3.859021 8.635341 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695158 7.058863 4.013365 5.210070 43 H 7.541532 8.249670 2.209993 8.886757 9.511149 44 H 5.392499 4.653842 8.080492 5.858781 5.166839 45 H 9.207580 9.450951 2.733345 10.575044 10.795993 46 H 7.326621 6.542169 2.658612 8.566843 7.892326 47 H 11.205722 11.074156 4.641507 12.567284 12.451743 48 H 9.739341 8.740258 4.614598 10.950912 10.054576 21 22 23 24 25 21 C 0.000000 22 C 6.790640 0.000000 23 C 4.761895 8.799299 0.000000 24 C 7.886235 2.532457 9.735844 0.000000 25 C 2.086434 7.654713 5.205135 8.112632 0.000000 26 C 8.909303 3.020022 11.032712 1.398886 9.209020 27 C 8.119532 3.764358 9.686098 1.398584 8.008208 28 C 9.988952 4.399602 12.127847 2.417355 10.085504 29 C 9.289003 4.943647 10.911605 2.417914 8.997821 30 C 10.165389 5.203435 12.077591 2.792526 9.993097 31 C 11.419053 6.606939 13.342008 4.219440 11.104132 32 H 4.767978 4.222393 4.826350 5.677432 5.908835 33 H 3.239564 3.778682 6.088963 4.650564 3.879577 34 H 2.642877 4.400803 5.188586 5.927297 4.126345 35 H 6.314426 4.843174 5.707573 4.821370 6.492532 36 H 5.973650 5.788561 4.300939 6.341789 6.424290 37 H 6.864329 4.693490 5.911400 5.330657 7.509963 38 H 3.744681 5.588633 5.044687 5.591305 3.222823 39 H 4.670520 7.182335 3.363508 7.316370 4.219326 40 H 4.586930 8.499818 2.156208 9.956147 5.816189 41 H 5.638006 9.353356 2.136689 9.739546 5.280782 42 H 1.077129 6.817864 4.894081 8.228448 3.142867 43 H 7.506550 1.076265 9.766450 2.938547 8.438347 44 H 3.127194 8.502552 5.730911 8.723062 1.077017 45 H 9.006404 2.722209 11.278189 2.156294 9.524966 46 H 7.535224 4.024983 8.783359 2.139035 7.320937 47 H 10.824905 5.058451 13.115070 3.397050 10.979428 48 H 9.656192 5.881781 11.060884 3.397835 9.150786 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799489 6.116273 8.060033 7.490508 8.366443 33 H 5.699344 4.992654 6.805575 6.223899 7.036234 34 H 6.921585 6.437909 8.156831 7.749659 8.526864 35 H 6.170782 4.572782 7.095824 5.753452 6.921196 36 H 7.649776 6.266619 8.689789 7.495045 8.626097 37 H 6.513916 5.464399 7.587809 6.704172 7.674528 38 H 6.889928 5.285875 7.752684 6.363071 7.526805 39 H 8.694269 6.918747 9.574095 7.988473 9.264266 40 H 11.120960 10.205839 12.350382 11.529903 12.542383 41 H 11.113016 9.383734 12.036154 10.452861 11.739897 42 H 9.186283 8.616856 10.345243 9.841724 10.648036 43 H 2.911308 4.307340 4.244291 5.305646 5.283323 44 H 9.822316 8.478572 10.597169 9.359868 10.388403 45 H 1.080717 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353739 3.321064 0.000000 34 H 9.896254 2.563570 1.772995 0.000000 35 H 8.156661 3.051466 4.239079 4.683857 0.000000 36 H 9.894960 2.504063 4.717407 4.515156 1.770931 37 H 8.972086 2.479232 4.892858 4.822441 1.768374 38 H 8.698454 4.021748 2.540863 3.480894 3.450640 39 H 10.410053 4.273442 4.487587 4.651955 3.447232 40 H 13.895246 4.515570 6.118432 4.701897 6.463249 41 H 12.877265 5.761162 6.552454 6.205407 5.490126 42 H 11.947936 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594626 5.161000 5.901271 44 H 11.411736 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835716 5.863979 6.895733 6.655743 46 H 4.585743 5.542427 4.546348 5.974982 3.686305 47 H 2.666959 8.938334 7.671310 8.973346 8.122360 48 H 2.667270 8.012600 6.738281 8.308500 5.951041 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931908 4.790584 0.000000 39 H 3.052682 4.603193 2.386701 0.000000 40 H 4.987688 6.187955 5.968677 4.938585 0.000000 41 H 4.433096 6.198560 4.711741 2.494348 4.285583 42 H 6.208427 6.989268 4.556682 5.338032 4.228551 43 H 6.830611 5.666803 6.563661 8.233919 9.337635 44 H 7.101288 8.264538 3.740181 4.576386 6.584161 45 H 7.984591 6.762839 7.384518 9.194514 11.159279 46 H 5.409940 4.812866 4.422436 5.913430 9.450784 47 H 9.684505 8.516929 8.763544 10.624111 13.250552 48 H 7.715721 7.083257 6.482864 7.969836 11.868031 41 42 43 44 45 41 H 0.000000 42 H 6.128285 0.000000 43 H 10.392206 7.464400 0.000000 44 H 5.476660 4.155445 9.289789 0.000000 45 H 11.552526 9.163691 2.249097 10.215618 0.000000 46 H 8.370949 8.092379 4.774346 7.763856 4.281442 47 H 13.082167 11.136264 4.693243 11.498803 2.449258 48 H 10.394243 10.294664 6.323538 9.403872 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898390 0.0621372 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9263697004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8865488106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2708 41. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000709 -0.000003381 -0.000001937 2 9 0.000000328 -0.000003523 -0.000000950 3 9 0.000000236 -0.000000191 -0.000000657 4 8 -0.000000378 0.000001516 0.000000662 5 7 -0.000000570 -0.000001931 0.000002924 6 7 0.000000329 0.000000188 -0.000001449 7 7 -0.000000790 -0.000000268 0.000004087 8 7 -0.000001148 -0.000002384 0.000005245 9 7 -0.000000405 0.000005181 0.000000572 10 6 0.000000050 -0.000000248 -0.000000031 11 6 0.000000470 -0.000000685 -0.000001796 12 6 -0.000000317 -0.000001828 0.000001289 13 6 0.000000041 -0.000000275 -0.000000126 14 6 0.000000718 0.000001013 -0.000003262 15 6 0.000000534 -0.000001044 -0.000001812 16 6 0.000000149 -0.000001897 -0.000000612 17 6 -0.000000083 0.000001358 0.000000080 18 6 0.000000282 -0.000000683 -0.000001297 19 6 0.000000469 -0.000001891 -0.000000733 20 6 -0.000000055 0.000001424 -0.000000088 21 6 -0.000000781 -0.000003031 0.000003718 22 6 0.000000491 -0.000002432 -0.000001674 23 6 0.000000036 -0.000000243 -0.000000574 24 6 0.000000188 0.000000601 -0.000000880 25 6 -0.000001274 -0.000000677 0.000005212 26 6 0.000000237 -0.000000041 -0.000000918 27 6 0.000000003 0.000002524 -0.000000623 28 6 0.000000100 0.000001090 -0.000000423 29 6 -0.000000280 0.000003669 -0.000000155 30 6 -0.000000153 0.000002989 -0.000000204 31 6 -0.000000188 0.000004290 0.000000258 32 1 0.000000753 -0.000001942 -0.000002523 33 1 -0.000000327 -0.000001648 0.000001706 34 1 0.000000017 -0.000003328 0.000000708 35 1 0.000000530 0.000002244 -0.000002670 36 1 0.000000725 0.000001341 -0.000003298 37 1 0.000001038 0.000000744 -0.000004546 38 1 -0.000000498 0.000001416 0.000001935 39 1 -0.000000204 0.000002626 0.000000393 40 1 0.000000430 -0.000003184 -0.000001168 41 1 -0.000000174 0.000002701 0.000000097 42 1 -0.000000460 -0.000004396 0.000003036 43 1 0.000000547 -0.000003422 -0.000001672 44 1 -0.000001509 0.000000385 0.000006303 45 1 0.000000397 -0.000001472 -0.000001320 46 1 -0.000000016 0.000003014 -0.000000447 47 1 0.000000120 0.000000601 -0.000000599 48 1 -0.000000314 0.000005131 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000001891 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 0.000000049 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= 1.27D-11 DEPred=-4.93D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.57096344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62631 0.37369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 0.00000 2.55485 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 -0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 -0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 -0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 -0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 -0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 -0.00000 0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 -0.00000 0.00000 -0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 0.00000 -0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 -0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 -0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 -0.00000 0.00000 -0.00000 2.09488 A45 1.99991 0.00000 -0.00000 0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 0.00000 2.07474 A47 2.20853 0.00000 -0.00000 0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 -0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 -0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 -0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 -0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 -0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 -0.00000 0.00000 2.08363 A65 2.07491 0.00000 -0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 -0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 -0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 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 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.631898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743668 -1.570520 2.601827 2 9 0 -3.556455 -0.945740 1.733664 3 9 0 -6.924677 -0.955653 -1.506378 4 8 0 -0.782365 0.315530 -1.214390 5 7 0 -2.183178 1.986171 0.810082 6 7 0 1.563173 -1.044160 0.236820 7 7 0 -1.974609 2.727564 -0.298806 8 7 0 -3.796958 3.457344 0.804317 9 7 0 8.658688 0.774909 -1.744827 10 6 0 -1.502783 -0.184669 -0.115631 11 6 0 -0.864159 -1.546708 0.272607 12 6 0 -1.375811 0.813212 1.054984 13 6 0 -2.968340 -0.395542 -0.486548 14 6 0 -0.773677 -2.474263 -0.935784 15 6 0 0.491471 -1.365351 0.888597 16 6 0 -3.929329 -0.768448 0.445793 17 6 0 -3.407584 -0.220051 -1.795905 18 6 0 2.655853 -0.935379 1.065371 19 6 0 -5.260858 -0.963144 0.138701 20 6 0 -4.734912 -0.405271 -2.157409 21 6 0 -3.278550 2.424605 1.443613 22 6 0 2.396177 -1.184074 2.385804 23 6 0 -5.638404 -0.773934 -1.178598 24 6 0 3.952381 -0.572937 0.483680 25 6 0 -2.967393 3.596911 -0.254058 26 6 0 5.120590 -0.540806 1.252535 27 6 0 4.028771 -0.250227 -0.875018 28 6 0 6.331271 -0.193808 0.685541 29 6 0 5.234892 0.097449 -1.453343 30 6 0 6.394909 0.127981 -0.674325 31 6 0 7.643795 0.485071 -1.264963 32 1 0 -1.519389 -1.987157 1.024920 33 1 0 -0.332461 1.112524 1.137370 34 1 0 -1.699282 0.378659 1.995714 35 1 0 -0.097712 -2.051148 -1.674373 36 1 0 -1.754215 -2.608790 -1.389362 37 1 0 -0.395099 -3.448632 -0.632381 38 1 0 -1.020615 1.253146 -1.304483 39 1 0 -2.679143 0.062799 -2.540889 40 1 0 -5.972220 -1.247804 0.898237 41 1 0 -5.068746 -0.268260 -3.174901 42 1 0 -3.646963 1.972262 2.349077 43 1 0 3.070682 -1.162183 3.224201 44 1 0 -3.088493 4.355627 -1.008810 45 1 0 5.089032 -0.794174 2.302658 46 1 0 3.126085 -0.275587 -1.466779 47 1 0 7.228952 -0.172728 1.286091 48 1 0 5.285584 0.346200 -2.503465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522109 4.239976 6.279265 0.000000 5 N 4.942350 3.366748 6.041700 2.975198 0.000000 6 N 2.557715 5.334868 8.665459 3.075112 4.852492 7 N 5.854590 4.486238 6.287089 2.842119 1.350110 8 N 7.009118 4.506515 5.881877 4.799369 2.183729 9 N 9.329629 12.816795 15.680975 9.467094 11.204497 10 C 3.788365 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545009 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411195 2.823170 14 C 3.953957 4.148034 6.361333 2.803683 4.993016 15 C 1.743805 4.156430 7.804038 2.978351 4.288661 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196508 3.606473 3.604841 2.741675 3.627362 18 C 2.533882 6.248159 9.919721 4.310850 5.658343 19 C 6.518453 2.334353 2.339794 4.850027 4.315244 20 C 7.350032 4.101380 2.349859 4.126920 4.586539 21 C 5.786253 3.394199 5.781248 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031236 5.788250 23 C 7.460363 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621289 11.064230 5.107899 6.655873 25 C 6.973549 4.993366 6.160701 4.057591 2.083716 26 C 4.694502 8.699803 12.364148 6.454759 7.741215 27 C 4.962211 8.051373 10.994283 4.856159 6.813908 28 C 6.065378 9.971514 13.457529 7.380581 8.789975 29 C 6.276753 9.409200 12.205203 6.025947 7.982364 30 C 6.749415 10.294704 13.389472 7.200007 8.901680 31 C 8.172471 11.682662 14.641529 8.428017 10.155221 32 H 2.789561 2.395100 6.057112 3.295463 4.034118 33 H 3.240588 3.871195 7.397572 2.523566 2.072565 34 H 3.183500 2.296039 6.430381 3.339085 2.055231 35 H 4.384611 4.979914 6.916342 2.506292 5.178961 36 H 4.821516 3.970780 5.429570 3.086544 5.112263 37 H 3.909501 4.675127 7.043736 3.828528 5.900425 38 H 5.132742 4.527242 6.306941 0.971598 2.521956 39 H 6.389905 4.478686 4.486872 2.328355 3.895426 40 H 6.936102 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749471 5.411936 42 H 5.647373 2.983564 5.846420 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060586 6.583551 44 H 7.927255 5.987039 6.570660 4.656487 3.121263 45 H 4.424298 8.665516 12.604128 6.933569 7.927366 46 H 4.889409 7.439642 10.073822 3.960947 6.203863 47 H 6.763424 10.822332 14.447702 8.406664 9.668279 48 H 7.096959 9.889592 12.319882 6.203440 8.333757 6 7 8 9 10 6 N 0.000000 7 N 5.198912 0.000000 8 N 7.022578 2.251759 0.000000 9 N 7.588298 10.907375 12.993718 0.000000 10 C 3.203597 2.955887 4.401568 10.335887 0.000000 11 C 2.479067 4.452977 5.824480 10.007225 1.553615 12 C 3.571673 2.419928 3.593915 10.417848 1.543447 13 C 4.634498 3.282764 4.147008 11.753339 1.526402 14 C 2.980111 5.376520 6.881289 10.009054 2.538993 15 C 1.294806 4.923761 6.454155 8.844154 2.525774 16 C 5.503387 4.073998 4.243040 12.870079 2.558148 17 C 5.433190 3.603214 4.520620 12.107331 2.540244 18 C 1.375602 6.059646 7.810438 6.845167 4.387778 19 C 6.825217 4.961066 4.703910 14.153525 3.846275 20 C 6.768041 4.570375 4.956952 13.451823 3.829383 21 C 6.077085 2.197288 1.320604 12.465364 3.520355 22 C 2.309027 6.450722 7.899290 7.753629 4.738975 23 C 7.344327 5.143726 5.022608 14.391886 4.310510 24 C 2.447714 6.828967 8.740608 5.378871 5.501704 25 C 6.504347 1.320374 1.351967 12.056195 4.057658 26 C 3.733666 7.964342 9.783086 4.820105 6.772576 27 C 2.818810 6.726056 8.820901 4.821162 5.583821 28 C 4.864074 8.859515 10.766896 3.501709 7.874921 29 C 4.200172 7.760629 9.897487 3.502326 6.874979 30 C 5.054678 8.771982 10.823363 2.586346 7.923600 31 C 6.447315 9.923504 12.000299 1.159432 9.242803 32 H 3.318514 4.918136 5.905809 10.903841 2.133096 33 H 3.009270 2.714333 4.196647 9.447846 2.149971 34 H 3.970105 3.295145 3.911263 11.019809 2.194021 35 H 2.724927 5.315168 7.083207 9.201418 2.808496 36 H 4.012182 5.451105 6.766314 10.954648 2.749904 37 H 3.220532 6.383692 7.831300 10.052208 3.485320 38 H 3.785392 2.023709 4.124756 9.701109 1.926958 39 H 5.190209 3.553065 4.895187 11.388030 2.706831 40 H 7.567106 5.763450 5.184497 15.004687 4.704684 41 H 7.498280 5.178857 5.597477 13.841089 4.699171 42 H 6.380121 3.221573 2.148081 13.023929 3.914670 43 H 3.348277 7.279881 8.623245 7.724595 5.746878 44 H 7.235143 2.096529 2.143890 12.302826 4.891475 45 H 4.094126 8.310552 9.963998 5.620195 7.047812 46 H 2.436318 6.033254 8.186647 5.638310 4.822892 47 H 5.827643 9.779015 11.618099 3.482617 8.843539 48 H 4.826863 7.952472 10.154468 3.483841 7.215643 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056049 0.000000 15 C 1.500022 2.874119 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844047 4.482839 17 C 3.536633 3.650110 1.392175 3.571939 4.870410 18 C 3.659601 4.394541 5.859302 4.258458 2.213747 19 C 4.437279 4.369051 2.443102 4.855182 5.814929 20 C 4.710688 4.804969 2.431594 4.632977 6.124947 21 C 4.792898 2.523497 3.431469 5.994566 5.374465 22 C 3.902165 4.470808 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784126 5.159036 6.496033 24 C 4.918520 5.535108 6.990650 5.288246 3.573482 25 C 5.581915 3.463482 3.999216 6.491247 6.155765 26 C 6.147302 6.638947 8.275041 6.577946 4.716044 27 C 5.190247 5.836550 7.009392 5.292781 4.106864 28 C 7.333149 7.781368 9.375353 7.636063 5.959615 29 C 6.548326 7.106716 8.274705 6.556254 5.488580 30 C 7.509682 7.990252 9.379752 7.630770 6.286759 31 C 8.881302 9.318966 10.677023 8.928597 7.695299 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166255 2.623093 34 H 2.715431 1.085561 2.893358 4.193994 3.011092 35 H 2.152355 4.157822 3.520293 1.086954 2.717770 36 H 2.163876 4.222335 2.680976 1.088709 3.431960 37 H 2.157855 4.687464 3.995522 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897704 2.124624 3.555818 4.884033 40 H 5.154905 5.039776 3.415740 5.647361 6.464767 41 H 5.585543 5.718328 3.413964 5.322378 6.973639 42 H 4.943569 2.859406 3.756034 6.230382 5.513555 43 H 4.933836 5.327193 7.129318 5.814303 3.485492 44 H 6.436400 4.443111 4.781297 7.211872 7.010413 45 H 6.334659 6.777505 8.535796 6.905184 4.843901 46 H 4.534673 5.273693 6.173917 4.508245 3.698185 47 H 8.271241 8.664146 10.352616 8.618345 6.853759 48 H 7.007783 7.566693 8.529091 6.864931 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616371 6.742690 0.000000 19 C 1.380283 2.780200 7.970810 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408042 4.183937 6.830059 4.136325 4.805886 22 C 6.629360 7.218011 1.368512 7.983011 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884225 7.712984 1.466531 9.227949 9.081438 25 C 4.524541 4.140079 7.341897 5.119408 4.771197 26 C 9.088657 9.062319 2.503127 10.449568 10.429621 27 C 8.083591 7.493218 2.473752 9.371931 8.858369 28 C 10.279475 10.050053 3.768673 11.630493 11.427488 29 C 9.398907 8.655088 3.749946 10.668657 10.007269 30 C 10.423442 9.872585 4.258851 11.734925 11.240854 31 C 11.765849 11.086572 5.685745 13.061305 12.442731 32 H 2.761965 3.826879 4.305871 3.979017 4.792616 33 H 4.117499 4.453789 3.623412 5.440114 5.704458 34 H 2.948088 4.201563 4.643214 4.234827 5.203655 35 H 4.563081 3.784566 4.041443 5.579343 4.944275 36 H 3.389066 2.933424 5.317398 4.164093 3.785491 37 H 4.564716 4.566464 4.301989 5.517956 5.515590 38 H 3.951066 2.847705 4.891040 4.997438 4.156179 39 H 3.342783 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635346 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348688 4.695148 7.058879 4.013356 5.210058 43 H 7.541534 8.249668 2.209993 8.886759 9.511148 44 H 5.392497 4.653833 8.080501 5.858778 5.166829 45 H 9.207576 9.450943 2.733346 10.575041 10.795986 46 H 7.326644 6.542190 2.658613 8.566862 7.892342 47 H 11.205723 11.074152 4.641507 12.567284 12.451739 48 H 9.739363 8.740278 4.614599 10.950930 10.054591 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761886 8.799300 0.000000 24 C 7.886260 2.532457 9.735848 0.000000 25 C 2.086434 7.654709 5.205128 8.112654 0.000000 26 C 8.909306 3.020020 11.032711 1.398886 9.209017 27 C 8.119589 3.764359 9.686109 1.398585 8.008269 28 C 9.988966 4.399601 12.127848 2.417355 10.085512 29 C 9.289064 4.943648 10.911616 2.417915 8.997889 30 C 10.165429 5.203435 12.077598 2.792526 9.993137 31 C 11.419099 6.606939 13.342015 4.219440 11.104179 32 H 4.767976 4.222393 4.826354 5.677431 5.908833 33 H 3.239565 3.778679 6.088963 4.650587 3.879577 34 H 2.642877 4.400805 5.188585 5.927316 4.126346 35 H 6.314423 4.843175 5.707568 4.821365 6.492529 36 H 5.973643 5.788563 4.300935 6.341784 6.424284 37 H 6.864325 4.693494 5.911397 5.330647 7.509960 38 H 3.744679 5.588625 5.044688 5.591314 3.222820 39 H 4.670510 7.182330 3.363508 7.316371 4.219316 40 H 4.586925 8.499823 2.156208 9.956154 5.816187 41 H 5.637995 9.353354 2.136689 9.739547 5.280771 42 H 1.077129 6.817869 4.894070 8.228473 3.142867 43 H 7.506551 1.076265 9.766451 2.938547 8.438342 44 H 3.127194 8.502546 5.730905 8.723083 1.077017 45 H 9.006383 2.722206 11.278185 2.156294 9.524936 46 H 7.535302 4.024986 8.783375 2.139035 7.321025 47 H 10.824905 5.058449 13.115068 3.397051 10.979422 48 H 9.656273 5.881783 11.060900 3.397835 9.150879 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116271 8.060034 7.490506 8.366442 33 H 5.699345 4.992709 6.805585 6.223954 7.036268 34 H 6.921588 6.437949 8.156841 7.749700 8.526891 35 H 6.170787 4.572762 7.095826 5.753433 6.921187 36 H 7.649780 6.266602 8.689790 7.495028 8.626089 37 H 6.513922 5.464366 7.587810 6.704138 7.674511 38 H 6.889921 5.285912 7.752684 6.363110 7.526825 39 H 8.694265 6.918758 9.574093 7.988486 9.264271 40 H 11.120963 10.205852 12.350387 11.529918 12.542393 41 H 11.113012 9.383741 12.036152 10.452869 11.739900 42 H 9.186289 8.616910 10.345258 9.841782 10.648076 43 H 2.911305 4.307342 4.244289 5.305648 5.283324 44 H 9.822311 8.478634 10.597177 9.359938 10.388445 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353776 3.321064 0.000000 34 H 9.896284 2.563569 1.772995 0.000000 35 H 8.156651 3.051466 4.239084 4.683859 0.000000 36 H 9.894951 2.504063 4.717408 4.515153 1.770931 37 H 8.972067 2.479231 4.892861 4.822441 1.768374 38 H 8.698477 4.021748 2.540861 3.480893 3.450642 39 H 10.410060 4.273446 4.487586 4.651952 3.447232 40 H 13.895257 4.515573 6.118432 4.701898 6.463245 41 H 12.877269 5.761166 6.552453 6.205405 5.490123 42 H 11.947981 4.685825 3.632259 2.541239 6.706203 43 H 6.616601 5.156178 4.594621 5.161001 5.901272 44 H 11.411785 6.843175 4.766499 5.174297 7.101726 45 H 4.570690 6.835719 5.863956 6.895720 6.655756 46 H 4.585742 5.542424 4.546426 5.975037 3.686270 47 H 2.666959 8.938336 7.671308 8.973347 8.122366 48 H 2.667270 8.012598 6.738351 8.308551 5.951013 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931910 4.790586 0.000000 39 H 3.052685 4.603195 2.386700 0.000000 40 H 4.987681 6.187950 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208418 6.989264 4.556680 5.338023 4.228544 43 H 6.830613 5.666808 6.563651 8.233913 9.337640 44 H 7.101283 8.264535 3.740178 4.576375 6.584159 45 H 7.984603 6.762862 7.384496 9.194503 11.159278 46 H 5.409913 4.812813 4.422498 5.913450 9.450802 47 H 9.684511 8.516939 8.763536 10.624105 13.250554 48 H 7.715696 7.083210 6.482921 7.969856 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128273 0.000000 43 H 10.392204 7.464405 0.000000 44 H 5.476648 4.155445 9.289782 0.000000 45 H 11.552519 9.163674 2.249091 10.215586 0.000000 46 H 8.370961 8.092451 4.774349 7.763947 4.281442 47 H 13.082162 11.136267 4.693240 11.498793 2.449257 48 H 10.394255 10.294739 6.323541 9.403971 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898398 0.0621369 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258772862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860563904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1399 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2216 2024. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000644 -0.000003333 -0.000002046 2 9 0.000000380 -0.000003522 -0.000000978 3 9 0.000000176 -0.000000192 -0.000000691 4 8 -0.000000196 0.000001376 0.000000630 5 7 -0.000000737 -0.000001897 0.000003239 6 7 0.000000256 0.000000172 -0.000001380 7 7 -0.000000847 -0.000000306 0.000003915 8 7 -0.000000964 -0.000002466 0.000005122 9 7 -0.000000390 0.000005229 0.000000581 10 6 0.000000033 -0.000000348 -0.000000051 11 6 0.000000485 -0.000000649 -0.000001872 12 6 -0.000000225 -0.000001877 0.000001317 13 6 0.000000021 -0.000000323 -0.000000098 14 6 0.000000711 0.000001014 -0.000003199 15 6 0.000000557 -0.000001046 -0.000001830 16 6 0.000000198 -0.000001914 -0.000000613 17 6 -0.000000059 0.000001352 0.000000066 18 6 0.000000259 -0.000000605 -0.000001377 19 6 0.000000373 -0.000001884 -0.000000818 20 6 -0.000000100 0.000001407 -0.000000116 21 6 -0.000000698 -0.000002988 0.000003620 22 6 0.000000521 -0.000002510 -0.000001612 23 6 0.000000123 -0.000000241 -0.000000453 24 6 0.000000164 0.000000625 -0.000000961 25 6 -0.000001442 -0.000000421 0.000005342 26 6 0.000000345 -0.000000055 -0.000000926 27 6 0.000000052 0.000002557 -0.000000606 28 6 0.000000134 0.000001161 -0.000000762 29 6 -0.000000040 0.000003706 0.000000016 30 6 -0.000000103 0.000003017 -0.000000172 31 6 -0.000000495 0.000004138 0.000000370 32 1 0.000000693 -0.000001894 -0.000002494 33 1 -0.000000298 -0.000001663 0.000001690 34 1 -0.000000014 -0.000003297 0.000000765 35 1 0.000000525 0.000002262 -0.000002673 36 1 0.000000716 0.000001330 -0.000003315 37 1 0.000001044 0.000000738 -0.000004562 38 1 -0.000000539 0.000001459 0.000001928 39 1 -0.000000214 0.000002608 0.000000392 40 1 0.000000443 -0.000003172 -0.000001169 41 1 -0.000000169 0.000002696 0.000000108 42 1 -0.000000471 -0.000004389 0.000003040 43 1 0.000000596 -0.000003422 -0.000001642 44 1 -0.000001496 0.000000348 0.000006323 45 1 0.000000374 -0.000001525 -0.000001278 46 1 -0.000000059 0.000003028 -0.000000443 47 1 0.000000081 0.000000569 -0.000000605 48 1 -0.000000346 0.000005148 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001892 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 0.000000036 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= 3.32D-11 DEPred=-1.63D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.53884968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-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 3.29531 0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 -0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 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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 0.000030 0.000004 NO Predicted change in Energy=-8.076038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570540 2.601829 2 9 0 -3.556451 -0.945720 1.733671 3 9 0 -6.924682 -0.955648 -1.506363 4 8 0 -0.782363 0.315510 -1.214401 5 7 0 -2.183162 1.986173 0.810064 6 7 0 1.563168 -1.044164 0.236825 7 7 0 -1.974595 2.727556 -0.298831 8 7 0 -3.796932 3.457357 0.804298 9 7 0 8.658671 0.774953 -1.744817 10 6 0 -1.502781 -0.184677 -0.115636 11 6 0 -0.864162 -1.546716 0.272611 12 6 0 -1.375800 0.813211 1.054971 13 6 0 -2.968339 -0.395547 -0.486548 14 6 0 -0.773683 -2.474279 -0.935773 15 6 0 0.491468 -1.365361 0.888601 16 6 0 -3.929328 -0.768439 0.445799 17 6 0 -3.407586 -0.220066 -1.795906 18 6 0 2.655850 -0.935388 1.065375 19 6 0 -5.260859 -0.963131 0.138712 20 6 0 -4.734915 -0.405284 -2.157404 21 6 0 -3.278528 2.424619 1.443598 22 6 0 2.396175 -1.184092 2.385807 23 6 0 -5.638407 -0.773932 -1.178588 24 6 0 3.952375 -0.572937 0.483685 25 6 0 -2.967373 3.596910 -0.254083 26 6 0 5.120593 -0.540849 1.252528 27 6 0 4.028754 -0.250174 -0.875002 28 6 0 6.331271 -0.193840 0.685536 29 6 0 5.234873 0.097513 -1.453325 30 6 0 6.394897 0.128003 -0.674318 31 6 0 7.643781 0.485105 -1.264955 32 1 0 -1.519395 -1.987157 1.024927 33 1 0 -0.332449 1.112519 1.137351 34 1 0 -1.699270 0.378667 1.995706 35 1 0 -0.097716 -2.051173 -1.674365 36 1 0 -1.754222 -2.608805 -1.389353 37 1 0 -0.395109 -3.448649 -0.632364 38 1 0 -1.020611 1.253126 -1.304501 39 1 0 -2.679145 0.062772 -2.540894 40 1 0 -5.972221 -1.247779 0.898253 41 1 0 -5.068751 -0.268281 -3.174897 42 1 0 -3.646938 1.972285 2.349068 43 1 0 3.070682 -1.162203 3.224203 44 1 0 -3.088473 4.355622 -1.008840 45 1 0 5.089043 -0.794261 2.302641 46 1 0 3.126062 -0.275503 -1.466753 47 1 0 7.228959 -0.172793 1.286077 48 1 0 5.285556 0.346306 -2.503438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522119 4.239975 6.279265 0.000000 5 N 4.942363 3.366745 6.041701 2.975199 0.000000 6 N 2.557714 5.334862 8.665457 3.075107 4.852477 7 N 5.854605 4.486233 6.287088 2.842120 1.350111 8 N 7.009130 4.506512 5.881886 4.799372 2.183729 9 N 9.329628 12.816778 15.680967 9.467077 11.204455 10 C 3.788372 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121588 6.343817 2.384487 3.809189 12 C 3.545022 2.882657 6.362342 2.397900 1.444871 13 C 4.969675 2.361766 4.123880 2.411195 2.823171 14 C 3.953951 4.148039 6.361336 2.803682 4.993017 15 C 1.743804 4.156428 7.804037 2.978353 4.288658 16 C 5.208523 1.352435 3.580241 3.719489 3.281718 17 C 6.196511 3.606473 3.604841 2.741675 3.627366 18 C 2.533882 6.248153 9.919720 4.310850 5.658333 19 C 6.518452 2.334353 2.339794 4.850027 4.315244 20 C 7.350033 4.101380 2.349859 4.126920 4.586543 21 C 5.786263 3.394196 5.781255 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031243 5.788253 23 C 7.460363 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621280 11.064228 5.107894 6.655853 25 C 6.973564 4.993362 6.160704 4.057594 2.083716 26 C 4.694503 8.699800 12.364149 6.454764 7.741218 27 C 4.962209 8.051354 10.994275 4.856134 6.813853 28 C 6.065378 9.971508 13.457529 7.380582 8.789968 29 C 6.276752 9.409179 12.205193 6.025922 7.982306 30 C 6.749415 10.294690 13.389466 7.199994 8.901645 31 C 8.172470 11.682646 14.641522 8.428002 10.155182 32 H 2.789559 2.395101 6.057109 3.295463 4.034118 33 H 3.240606 3.871193 7.397573 2.523566 2.072566 34 H 3.183509 2.296037 6.430382 3.339085 2.055231 35 H 4.384606 4.979918 6.916348 2.506291 5.178961 36 H 4.821512 3.970788 5.429575 3.086541 5.112264 37 H 3.909490 4.675132 7.043738 3.828527 5.900425 38 H 5.132756 4.527240 6.306940 0.971598 2.521958 39 H 6.389910 4.478686 4.486872 2.328356 3.895432 40 H 6.936101 2.573928 2.602825 5.817371 4.982288 41 H 8.297629 5.180735 2.588621 4.749472 5.411941 42 H 5.647380 2.983564 5.846430 4.863023 2.123997 43 H 2.443172 6.796135 11.060209 6.060593 6.583556 44 H 7.927270 5.987035 6.570663 4.656490 3.121264 45 H 4.424299 8.665521 12.604133 6.933584 7.927394 46 H 4.889406 7.439616 10.073808 3.960904 6.203784 47 H 6.763425 10.822331 14.447704 8.406671 9.668286 48 H 7.096958 9.889566 12.319869 6.203403 8.333679 6 7 8 9 10 6 N 0.000000 7 N 5.198900 0.000000 8 N 7.022563 2.251759 0.000000 9 N 7.588296 10.907331 12.993665 0.000000 10 C 3.203591 2.955887 4.401570 10.335871 0.000000 11 C 2.479067 4.452977 5.824481 10.007223 1.553615 12 C 3.571658 2.419928 3.593915 10.417816 1.543447 13 C 4.634494 3.282763 4.147013 11.753326 1.526402 14 C 2.980116 5.376520 6.881293 10.009064 2.538993 15 C 1.294806 4.923761 6.454153 8.844153 2.525774 16 C 5.503382 4.073995 4.243041 12.870065 2.558147 17 C 5.433187 3.603217 4.520630 12.107321 2.540244 18 C 1.375602 6.059640 7.810427 6.845167 4.387774 19 C 6.825214 4.961063 4.703913 14.153513 3.846275 20 C 6.768039 4.570377 4.956964 13.451815 3.829383 21 C 6.077070 2.197288 1.320604 12.465316 3.520357 22 C 2.309027 6.450729 7.899291 7.753629 4.738978 23 C 7.344325 5.143725 5.022616 14.391876 4.310510 24 C 2.447714 6.828950 8.740585 5.378870 5.501696 25 C 6.504334 1.320374 1.351967 12.056145 4.057659 26 C 3.733664 7.964351 9.783089 4.820105 6.772578 27 C 2.818810 6.725998 8.820839 4.821161 5.583799 28 C 4.864072 8.859512 10.766887 3.501708 7.874918 29 C 4.200172 7.760567 9.897420 3.502326 6.874956 30 C 5.054677 8.771948 10.823322 2.586346 7.923586 31 C 6.447313 9.923464 12.000250 1.159432 9.242788 32 H 3.318515 4.918136 5.905810 10.903841 2.133095 33 H 3.009251 2.714334 4.196646 9.447808 2.149971 34 H 3.970090 3.295146 3.911262 11.019777 2.194021 35 H 2.724931 5.315168 7.083211 9.201427 2.808496 36 H 4.012186 5.451105 6.766320 10.954657 2.749904 37 H 3.220542 6.383692 7.831303 10.052229 3.485320 38 H 3.785385 2.023710 4.124758 9.701083 1.926957 39 H 5.190207 3.553070 4.895198 11.388020 2.706831 40 H 7.567102 5.763446 5.184497 15.004675 4.704684 41 H 7.498279 5.178860 5.597490 13.841083 4.699171 42 H 6.380105 3.221573 2.148081 13.023882 3.914672 43 H 3.348277 7.279891 8.623247 7.724594 5.746882 44 H 7.235131 2.096529 2.143890 12.302773 4.891477 45 H 4.094123 8.310586 9.964028 5.620195 7.047823 46 H 2.436319 6.033167 8.186560 5.638310 4.822857 47 H 5.827641 9.779027 11.618106 3.482616 8.843542 48 H 4.826864 7.952386 10.154376 3.483841 7.215612 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056051 0.000000 15 C 1.500022 2.874116 3.847316 2.481663 0.000000 16 C 3.167168 3.064836 1.389898 3.844051 4.482837 17 C 3.536632 3.650112 1.392175 3.571939 4.870410 18 C 3.659601 4.394531 5.859300 4.258460 2.213747 19 C 4.437279 4.369051 2.443102 4.855186 5.814928 20 C 4.710687 4.804971 2.431594 4.632978 6.124947 21 C 4.792898 2.523497 3.431474 5.994569 5.374461 22 C 3.902166 4.470810 6.135979 4.769223 2.429485 23 C 5.049415 5.067311 2.784126 5.159039 6.496032 24 C 4.918519 5.535090 6.990644 5.288250 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147300 6.638948 8.275042 6.577941 4.716043 27 C 5.190247 5.836505 7.009375 5.292801 4.106864 28 C 7.333147 7.781361 9.375352 7.636061 5.959614 29 C 6.548326 7.106671 8.274687 6.556273 5.488580 30 C 7.509681 7.990224 9.379742 7.630779 6.286758 31 C 8.881300 9.318935 10.677011 8.928607 7.695298 32 H 1.090549 2.804209 2.630060 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166252 2.623090 34 H 2.715430 1.085561 2.893359 4.193994 3.011087 35 H 2.152355 4.157821 3.520296 1.086954 2.717770 36 H 2.163876 4.222336 2.680979 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727535 38 H 3.217277 2.426272 2.679704 3.753729 3.735311 39 H 3.714892 3.897706 2.124624 3.555815 4.884033 40 H 5.154906 5.039775 3.415740 5.647366 6.464765 41 H 5.585541 5.718330 3.413964 5.322378 6.973638 42 H 4.943569 2.859406 3.756040 6.230386 5.513551 43 H 4.933837 5.327197 7.129320 5.814301 3.485492 44 H 6.436401 4.443111 4.781299 7.211875 7.010413 45 H 6.334656 6.777525 8.535805 6.905169 4.843900 46 H 4.534673 5.273628 6.173891 4.508278 3.698185 47 H 8.271239 8.664150 10.352619 8.618338 6.853758 48 H 7.007782 7.566633 8.529067 6.864958 6.117108 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616367 6.742689 0.000000 19 C 1.380283 2.780200 7.970806 0.000000 20 C 2.749094 1.388089 8.080267 2.420736 0.000000 21 C 3.408044 4.183946 6.830047 4.136329 4.805896 22 C 6.629359 7.218013 1.368512 7.983009 8.491158 23 C 2.357883 2.380003 8.593960 1.383336 1.382129 24 C 7.884219 7.712981 1.466531 9.227944 9.081436 25 C 4.524540 4.140086 7.341889 5.119408 4.771204 26 C 9.088657 9.062322 2.503127 10.449567 10.429624 27 C 8.083575 7.493205 2.473751 9.371917 8.858358 28 C 10.279472 10.050054 3.768673 11.630491 11.427489 29 C 9.398889 8.655074 3.749946 10.668642 10.007257 30 C 10.423431 9.872578 4.258851 11.734916 11.240848 31 C 11.765836 11.086563 5.685745 13.061294 12.442724 32 H 2.761964 3.826875 4.305871 3.979015 4.792612 33 H 4.117498 4.453790 3.623400 5.440113 5.704459 34 H 2.948088 4.201565 4.643202 4.234828 5.203657 35 H 4.563086 3.784569 4.041445 5.579349 4.944279 36 H 3.389073 2.933423 5.317400 4.164100 3.785491 37 H 4.564720 4.566463 4.301994 5.517960 5.515590 38 H 3.951064 2.847705 4.891039 4.997436 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635341 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348693 4.695157 7.058864 4.013363 5.210069 43 H 7.541533 8.249671 2.209993 8.886757 9.511150 44 H 5.392495 4.653840 8.080494 5.858777 5.166836 45 H 9.207582 9.450952 2.733345 10.575046 10.795994 46 H 7.326620 6.542168 2.658613 8.566842 7.892325 47 H 11.205724 11.074156 4.641507 12.567285 12.451743 48 H 9.739340 8.740257 4.614598 10.950911 10.054575 21 22 23 24 25 21 C 0.000000 22 C 6.790641 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886237 2.532457 9.735844 0.000000 25 C 2.086434 7.654714 5.205131 8.112635 0.000000 26 C 8.909306 3.020022 11.032713 1.398886 9.209024 27 C 8.119532 3.764358 9.686098 1.398585 8.008208 28 C 9.988955 4.399602 12.127847 2.417355 10.085508 29 C 9.289003 4.943647 10.911605 2.417914 8.997822 30 C 10.165391 5.203435 12.077591 2.792526 9.993099 31 C 11.419054 6.606939 13.342007 4.219439 11.104134 32 H 4.767977 4.222393 4.826350 5.677432 5.908834 33 H 3.239564 3.778684 6.088963 4.650565 3.879577 34 H 2.642877 4.400803 5.188587 5.927297 4.126346 35 H 6.314426 4.843173 5.707574 4.821369 6.492532 36 H 5.973648 5.788561 4.300939 6.341788 6.424288 37 H 6.864328 4.693490 5.911399 5.330657 7.509963 38 H 3.744681 5.588634 5.044687 5.591306 3.222823 39 H 4.670520 7.182334 3.363508 7.316369 4.219326 40 H 4.586926 8.499819 2.156208 9.956148 5.816185 41 H 5.638006 9.353356 2.136689 9.739546 5.280781 42 H 1.077129 6.817865 4.894080 8.228448 3.142867 43 H 7.506551 1.076265 9.766451 2.938547 8.438349 44 H 3.127194 8.502553 5.730908 8.723065 1.077017 45 H 9.006409 2.722209 11.278190 2.156294 9.524971 46 H 7.535222 4.024983 8.783359 2.139035 7.320936 47 H 10.824909 5.058451 13.115070 3.397050 10.979433 48 H 9.656190 5.881781 11.060883 3.397834 9.150785 26 27 28 29 30 26 C 0.000000 27 C 2.408940 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709013 3.709598 2.447051 2.447151 1.426914 32 H 6.799489 6.116273 8.060033 7.490508 8.366442 33 H 5.699347 4.992653 6.805577 6.223898 7.036235 34 H 6.921586 6.437908 8.156832 7.749658 8.526863 35 H 6.170780 4.572781 7.095822 5.753452 6.921194 36 H 7.649775 6.266618 8.689788 7.495044 8.626096 37 H 6.513915 5.464401 7.587809 6.704173 7.674529 38 H 6.889930 5.285874 7.752685 6.363070 7.526805 39 H 8.694269 6.918745 9.574095 7.988472 9.264265 40 H 11.120961 10.205839 12.350383 11.529904 12.542383 41 H 11.113016 9.383733 12.036154 10.452860 11.739897 42 H 9.186285 8.616855 10.345245 9.841723 10.648037 43 H 2.911309 4.307340 4.244291 5.305646 5.283324 44 H 9.822320 8.478572 10.597174 9.359868 10.388406 45 H 1.080718 3.393768 2.125716 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353739 3.321065 0.000000 34 H 9.896253 2.563570 1.772995 0.000000 35 H 8.156659 3.051466 4.239079 4.683857 0.000000 36 H 9.894958 2.504063 4.717406 4.515155 1.770931 37 H 8.972087 2.479231 4.892859 4.822441 1.768374 38 H 8.698454 4.021748 2.540862 3.480894 3.450641 39 H 10.410052 4.273442 4.487587 4.651955 3.447232 40 H 13.895246 4.515571 6.118432 4.701898 6.463251 41 H 12.877264 5.761162 6.552454 6.205407 5.490126 42 H 11.947937 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594628 5.161000 5.901270 44 H 11.411738 6.843176 4.766500 5.174297 7.101730 45 H 4.570690 6.835716 5.863982 6.895735 6.655740 46 H 4.585742 5.542427 4.546345 5.974980 3.686305 47 H 2.666959 8.938334 7.671312 8.973347 8.122358 48 H 2.667270 8.012600 6.738279 8.308498 5.951040 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931907 4.790585 0.000000 39 H 3.052679 4.603192 2.386702 0.000000 40 H 4.987689 6.187955 5.968676 4.938585 0.000000 41 H 4.433094 6.198559 4.711741 2.494349 4.285583 42 H 6.208425 6.989266 4.556682 5.338032 4.228548 43 H 6.830611 5.666803 6.563661 8.233918 9.337637 44 H 7.101285 8.264537 3.740180 4.576385 6.584156 45 H 7.984589 6.762837 7.384521 9.194514 11.159281 46 H 5.409940 4.812869 4.422434 5.913428 9.450784 47 H 9.684504 8.516928 8.763546 10.624110 13.250553 48 H 7.715720 7.083259 6.482863 7.969834 11.868031 41 42 43 44 45 41 H 0.000000 42 H 6.128285 0.000000 43 H 10.392206 7.464401 0.000000 44 H 5.476658 4.155445 9.289791 0.000000 45 H 11.552527 9.163695 2.249098 10.215624 0.000000 46 H 8.370947 8.092377 4.774346 7.763854 4.281442 47 H 13.082167 11.136267 4.693244 11.498808 2.449258 48 H 10.394241 10.294662 6.323538 9.403871 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474829 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898391 0.0621372 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9264209006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8866000079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2287 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2780 2556. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000724 -0.000003339 -0.000002015 2 9 0.000000388 -0.000003547 -0.000000845 3 9 0.000000212 -0.000000193 -0.000000662 4 8 -0.000000313 0.000001459 0.000000644 5 7 -0.000000545 -0.000001756 0.000002770 6 7 0.000000370 0.000000187 -0.000001462 7 7 -0.000000929 -0.000000208 0.000004091 8 7 -0.000001319 -0.000002285 0.000005288 9 7 -0.000000399 0.000005186 0.000000579 10 6 0.000000038 -0.000000261 0.000000013 11 6 0.000000459 -0.000000667 -0.000001922 12 6 -0.000000246 -0.000001895 0.000001353 13 6 0.000000095 -0.000000282 -0.000000245 14 6 0.000000716 0.000001027 -0.000003236 15 6 0.000000421 -0.000001068 -0.000001756 16 6 0.000000243 -0.000001879 -0.000000669 17 6 -0.000000116 0.000001351 0.000000071 18 6 0.000000410 -0.000000625 -0.000001251 19 6 0.000000298 -0.000001921 -0.000000774 20 6 -0.000000002 0.000001423 -0.000000059 21 6 -0.000000756 -0.000003109 0.000003783 22 6 0.000000503 -0.000002460 -0.000001691 23 6 0.000000081 -0.000000223 -0.000000618 24 6 0.000000258 0.000000618 -0.000000858 25 6 -0.000000965 -0.000000837 0.000005165 26 6 0.000000116 -0.000000054 -0.000000962 27 6 -0.000000071 0.000002471 -0.000000461 28 6 0.000000021 0.000001070 -0.000000328 29 6 -0.000000327 0.000003669 -0.000000226 30 6 -0.000000098 0.000003007 -0.000000181 31 6 -0.000000112 0.000004295 0.000000195 32 1 0.000000715 -0.000001925 -0.000002484 33 1 -0.000000349 -0.000001669 0.000001695 34 1 0.000000001 -0.000003309 0.000000756 35 1 0.000000514 0.000002246 -0.000002659 36 1 0.000000734 0.000001336 -0.000003302 37 1 0.000001042 0.000000737 -0.000004555 38 1 -0.000000513 0.000001433 0.000001934 39 1 -0.000000246 0.000002610 0.000000432 40 1 0.000000422 -0.000003191 -0.000001143 41 1 -0.000000167 0.000002698 0.000000136 42 1 -0.000000522 -0.000004419 0.000003116 43 1 0.000000536 -0.000003422 -0.000001711 44 1 -0.000001546 0.000000424 0.000006293 45 1 0.000000401 -0.000001462 -0.000001363 46 1 -0.000000023 0.000003011 -0.000000467 47 1 0.000000149 0.000000610 -0.000000599 48 1 -0.000000303 0.000005137 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006293 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000049 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -2.09D-11 DEPred=-8.08D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.03897517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 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2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 -0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 -0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09935 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 -0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13707 -0.00000 0.00000 0.00001 0.00001 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00000 -0.00000 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 1.06231 -0.00000 0.00000 -0.00000 -0.00000 1.06231 D12 3.13015 0.00000 0.00000 -0.00000 -0.00000 3.13015 D13 1.96866 -0.00000 0.00000 -0.00001 -0.00001 1.96865 D14 -2.23947 -0.00000 0.00000 -0.00001 -0.00001 -2.23947 D15 -0.17163 0.00000 0.00000 -0.00001 -0.00001 -0.17163 D16 -0.02124 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 0.00000 0.00000 3.12625 D18 -3.01556 0.00000 0.00000 0.00000 0.00000 -3.01556 D19 0.13193 0.00000 0.00000 0.00000 0.00000 0.13193 D20 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13063 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D23 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 0.00000 0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 -0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92046 -0.00000 0.00000 -0.00001 -0.00001 -0.92047 D31 1.23291 -0.00000 0.00000 -0.00001 -0.00001 1.23290 D32 -3.00053 -0.00000 0.00000 -0.00001 -0.00001 -3.00053 D33 -2.98168 -0.00000 0.00000 -0.00001 -0.00001 -2.98168 D34 -0.82831 -0.00000 0.00000 -0.00001 -0.00001 -0.82831 D35 1.22145 -0.00000 0.00000 -0.00001 -0.00001 1.22144 D36 1.17438 -0.00000 0.00000 -0.00001 -0.00001 1.17438 D37 -2.95543 -0.00000 0.00000 -0.00001 -0.00001 -2.95544 D38 -0.90568 -0.00000 0.00000 -0.00001 -0.00001 -0.90569 D39 1.28834 -0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 0.00000 0.00000 0.00000 0.00000 -0.83375 D46 -2.91596 0.00000 0.00000 0.00000 0.00000 -2.91596 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03833 0.00000 0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 0.00000 0.00000 -0.00000 -0.00000 0.10363 D50 1.18572 -0.00000 0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 0.00000 -0.00000 -0.00000 -1.95551 D52 -0.93554 0.00000 0.00000 -0.00000 -0.00000 -0.93555 D53 2.20642 -0.00000 0.00000 -0.00000 -0.00000 2.20641 D54 1.12704 -0.00000 0.00000 0.00000 0.00000 1.12704 D55 -0.97207 -0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 -0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 0.00000 0.00000 0.00000 0.00000 -1.04040 D58 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D59 1.04899 0.00000 0.00000 0.00000 0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 0.00000 0.00000 -3.11231 D61 1.07176 -0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 -0.00000 0.00000 0.00000 0.00000 -1.02292 D63 1.84718 -0.00000 0.00000 -0.00003 -0.00003 1.84715 D64 -1.28745 -0.00000 0.00000 -0.00003 -0.00003 -1.28747 D65 -2.27400 -0.00000 0.00000 -0.00003 -0.00003 -2.27403 D66 0.87456 -0.00000 0.00000 -0.00003 -0.00003 0.87454 D67 -0.18416 -0.00000 0.00000 -0.00003 -0.00003 -0.18419 D68 2.96440 -0.00000 0.00000 -0.00003 -0.00003 2.96438 D69 0.00592 -0.00000 0.00000 0.00000 0.00000 0.00592 D70 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D71 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D72 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D73 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D74 0.00717 -0.00000 0.00000 0.00000 0.00000 0.00717 D75 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D76 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13407 D77 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D80 -3.13601 -0.00000 0.00000 -0.00000 -0.00000 -3.13601 D81 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D82 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D83 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13840 -0.00000 0.00000 -0.00001 -0.00001 -3.13841 D87 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14078 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.05880 -0.00000 0.00000 -0.00006 -0.00006 -3.05886 D90 0.08260 -0.00000 0.00000 -0.00006 -0.00006 0.08253 D91 0.08583 -0.00000 0.00000 -0.00007 -0.00007 0.08576 D92 -3.05596 -0.00000 0.00000 -0.00007 -0.00007 -3.05603 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13343 -0.00000 0.00000 0.00001 0.00001 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.617467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570502 2.601826 2 9 0 -3.556458 -0.945755 1.733659 3 9 0 -6.924673 -0.955658 -1.506391 4 8 0 -0.782366 0.315548 -1.214380 5 7 0 -2.183192 1.986170 0.810098 6 7 0 1.563177 -1.044156 0.236816 7 7 0 -1.974623 2.727570 -0.298785 8 7 0 -3.796982 3.457332 0.804334 9 7 0 8.658703 0.774870 -1.744835 10 6 0 -1.502785 -0.184661 -0.115627 11 6 0 -0.864155 -1.546700 0.272604 12 6 0 -1.375820 0.813213 1.054995 13 6 0 -2.968340 -0.395538 -0.486548 14 6 0 -0.773671 -2.474248 -0.935792 15 6 0 0.491474 -1.365342 0.888594 16 6 0 -3.929330 -0.768455 0.445787 17 6 0 -3.407582 -0.220038 -1.795905 18 6 0 2.655857 -0.935372 1.065368 19 6 0 -5.260857 -0.963155 0.138691 20 6 0 -4.734908 -0.405261 -2.157413 21 6 0 -3.278571 2.424592 1.443626 22 6 0 2.396179 -1.184058 2.385802 23 6 0 -5.638401 -0.773936 -1.178608 24 6 0 3.952386 -0.572937 0.483676 25 6 0 -2.967413 3.596910 -0.254037 26 6 0 5.120589 -0.540772 1.252540 27 6 0 4.028786 -0.250270 -0.875032 28 6 0 6.331272 -0.193783 0.685545 29 6 0 5.234909 0.097395 -1.453358 30 6 0 6.394919 0.127961 -0.674331 31 6 0 7.643808 0.485041 -1.264971 32 1 0 -1.519384 -1.987156 1.024915 33 1 0 -0.332472 1.112530 1.137386 34 1 0 -1.699291 0.378652 1.995721 35 1 0 -0.097708 -2.051127 -1.674380 36 1 0 -1.754209 -2.608775 -1.389371 37 1 0 -0.395089 -3.448618 -0.632395 38 1 0 -1.020619 1.253164 -1.304468 39 1 0 -2.679140 0.062821 -2.540884 40 1 0 -5.972220 -1.247823 0.898223 41 1 0 -5.068740 -0.268243 -3.174905 42 1 0 -3.646984 1.972241 2.349086 43 1 0 3.070684 -1.162166 3.224199 44 1 0 -3.088514 4.355630 -1.008784 45 1 0 5.089024 -0.794102 2.302672 46 1 0 3.126105 -0.275656 -1.466800 47 1 0 7.228948 -0.172675 1.286103 48 1 0 5.285609 0.346112 -2.503488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431153 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522101 4.239977 6.279264 0.000000 5 N 4.942339 3.366750 6.041698 2.975198 0.000000 6 N 2.557715 5.334874 8.665460 3.075116 4.852505 7 N 5.854577 4.486240 6.287088 2.842119 1.350110 8 N 7.009108 4.506514 5.881869 4.799367 2.183729 9 N 9.329629 12.816810 15.680981 9.467108 11.204535 10 C 3.788359 2.866478 5.650268 1.405870 2.456099 11 C 2.830361 3.121588 6.343818 2.384487 3.809189 12 C 3.544999 2.882661 6.362340 2.397899 1.444871 13 C 4.969668 2.361766 4.123880 2.411195 2.823168 14 C 3.953962 4.148031 6.361330 2.803685 4.993015 15 C 1.743805 4.156434 7.804039 2.978349 4.288663 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196505 3.606473 3.604841 2.741675 3.627359 18 C 2.533882 6.248166 9.919723 4.310850 5.658353 19 C 6.518454 2.334352 2.339793 4.850027 4.315243 20 C 7.350031 4.101380 2.349859 4.126919 4.586536 21 C 5.786244 3.394198 5.781241 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031231 5.788249 23 C 7.460363 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621299 11.064233 5.107904 6.655892 25 C 6.973538 4.993366 6.160695 4.057589 2.083716 26 C 4.694502 8.699807 12.364148 6.454755 7.741215 27 C 4.962212 8.051391 10.994291 4.856181 6.813956 28 C 6.065377 9.971520 13.457530 7.380582 8.789984 29 C 6.276754 9.409218 12.205211 6.025970 7.982414 30 C 6.749416 10.294717 13.389476 7.200019 8.901711 31 C 8.172471 11.682676 14.641534 8.428031 10.155256 32 H 2.789562 2.395100 6.057115 3.295464 4.034117 33 H 3.240575 3.871196 7.397571 2.523567 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384615 4.979913 6.916338 2.506294 5.178961 36 H 4.821521 3.970775 5.429566 3.086546 5.112260 37 H 3.909511 4.675124 7.043733 3.828529 5.900425 38 H 5.132731 4.527243 6.306942 0.971598 2.521956 39 H 6.389901 4.478686 4.486872 2.328355 3.895422 40 H 6.936105 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749470 5.411932 42 H 5.647366 2.983562 5.846412 4.863019 2.123997 43 H 2.443171 6.796142 11.060212 6.060579 6.583548 44 H 7.927243 5.987040 6.570655 4.656485 3.121263 45 H 4.424296 8.665514 12.604125 6.933556 7.927346 46 H 4.889411 7.439666 10.073833 3.960984 6.203931 47 H 6.763423 10.822335 14.447701 8.406660 9.668276 48 H 7.096961 9.889615 12.319894 6.203471 8.333824 6 7 8 9 10 6 N 0.000000 7 N 5.198924 0.000000 8 N 7.022590 2.251759 0.000000 9 N 7.588299 10.907415 12.993766 0.000000 10 C 3.203603 2.955887 4.401566 10.335901 0.000000 11 C 2.479067 4.452977 5.824478 10.007226 1.553616 12 C 3.571686 2.419927 3.593915 10.417877 1.543447 13 C 4.634502 3.282763 4.147003 11.753351 1.526402 14 C 2.980106 5.376520 6.881285 10.009045 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503391 4.073998 4.243035 12.870091 2.558148 17 C 5.433192 3.603211 4.520611 12.107340 2.540244 18 C 1.375602 6.059653 7.810449 6.845168 4.387781 19 C 6.825220 4.961066 4.703904 14.153535 3.846276 20 C 6.768042 4.570372 4.956942 13.451830 3.829383 21 C 6.077098 2.197288 1.320604 12.465406 3.520353 22 C 2.309027 6.450717 7.899290 7.753629 4.738973 23 C 7.344329 5.143725 5.022600 14.391893 4.310510 24 C 2.447715 6.828984 8.740629 5.378871 5.501710 25 C 6.504358 1.320374 1.351967 12.056241 4.057656 26 C 3.733667 7.964339 9.783087 4.820105 6.772576 27 C 2.818810 6.726106 8.820954 4.821161 5.583841 28 C 4.864075 8.859520 10.766907 3.501709 7.874923 29 C 4.200172 7.760683 9.897546 3.502326 6.874999 30 C 5.054679 8.772014 10.823401 2.586346 7.923611 31 C 6.447316 9.923541 12.000342 1.159432 9.242817 32 H 3.318513 4.918136 5.905807 10.903841 2.133096 33 H 3.009287 2.714332 4.196647 9.447880 2.149971 34 H 3.970117 3.295145 3.911263 11.019836 2.194021 35 H 2.724922 5.315169 7.083204 9.201410 2.808496 36 H 4.012178 5.451104 6.766308 10.954640 2.749904 37 H 3.220524 6.383691 7.831297 10.052190 3.485320 38 H 3.785398 2.023708 4.124754 9.701132 1.926958 39 H 5.190209 3.553061 4.895178 11.388037 2.706831 40 H 7.567110 5.763451 5.184492 15.004697 4.704684 41 H 7.498280 5.178853 5.597466 13.841094 4.699171 42 H 6.380134 3.221573 2.148081 13.023970 3.914668 43 H 3.348277 7.279875 8.623244 7.724595 5.746875 44 H 7.235153 2.096529 2.143890 12.302875 4.891473 45 H 4.094128 8.310527 9.963975 5.620195 7.047803 46 H 2.436318 6.033328 8.186721 5.638310 4.822922 47 H 5.827644 9.779008 11.618097 3.482617 8.843537 48 H 4.826863 7.952548 10.154547 3.483841 7.215670 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524590 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874122 3.847317 2.481663 0.000000 16 C 3.167168 3.064836 1.389899 3.844044 4.482841 17 C 3.536634 3.650109 1.392175 3.571939 4.870410 18 C 3.659602 4.394550 5.859305 4.258455 2.213747 19 C 4.437279 4.369051 2.443102 4.855178 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431465 5.994563 5.374467 22 C 3.902165 4.470807 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159033 6.496034 24 C 4.918520 5.535124 6.990655 5.288241 3.573483 25 C 5.581914 3.463481 3.999213 6.491244 6.155766 26 C 6.147303 6.638948 8.275040 6.577950 4.716045 27 C 5.190248 5.836588 7.009407 5.292765 4.106865 28 C 7.333150 7.781376 9.375356 7.636064 5.959616 29 C 6.548327 7.106755 8.274721 6.556238 5.488581 30 C 7.509683 7.990277 9.379762 7.630763 6.286760 31 C 8.881303 9.318993 10.677033 8.928589 7.695300 32 H 1.090549 2.804207 2.630064 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166257 2.623096 34 H 2.715431 1.085561 2.893357 4.193993 3.011096 35 H 2.152355 4.157824 3.520291 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431959 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426270 2.679706 3.753732 3.735307 39 H 3.714895 3.897702 2.124624 3.555820 4.884032 40 H 5.154905 5.039776 3.415740 5.647357 6.464770 41 H 5.585544 5.718327 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756029 6.230378 5.513559 43 H 4.933836 5.327191 7.129317 5.814305 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334661 6.777489 8.535790 6.905196 4.843903 46 H 4.534673 5.273748 6.173939 4.508218 3.698186 47 H 8.271242 8.664145 10.352615 8.618350 6.853759 48 H 7.007783 7.566744 8.529112 6.864909 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970813 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183930 6.830071 4.136320 4.805879 22 C 6.629362 7.218009 1.368512 7.983014 8.491156 23 C 2.357884 2.380003 8.593963 1.383336 1.382129 24 C 7.884232 7.712987 1.466531 9.227954 9.081440 25 C 4.524539 4.140072 7.341905 5.119405 4.771190 26 C 9.088659 9.062317 2.503127 10.449569 10.429619 27 C 8.083606 7.493229 2.473752 9.371942 8.858377 28 C 10.279479 10.050053 3.768673 11.630497 11.427488 29 C 9.398922 8.655100 3.749947 10.668669 10.007278 30 C 10.423452 9.872591 4.258851 11.734933 11.240859 31 C 11.765860 11.086580 5.685746 13.061314 12.442737 32 H 2.761967 3.826881 4.305871 3.979019 4.792619 33 H 4.117499 4.453788 3.623424 5.440114 5.704457 34 H 2.948088 4.201561 4.643224 4.234827 5.203654 35 H 4.563078 3.784564 4.041441 5.579339 4.944272 36 H 3.389061 2.933424 5.317396 4.164087 3.785489 37 H 4.564713 4.566464 4.301985 5.517952 5.515590 38 H 3.951067 2.847705 4.891041 4.997438 4.156180 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635350 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348683 4.695141 7.058891 4.013350 5.210050 43 H 7.541536 8.249665 2.209994 8.886762 9.511147 44 H 5.392495 4.653827 8.080508 5.858775 5.166822 45 H 9.207572 9.450936 2.733346 10.575038 10.795980 46 H 7.326664 6.542207 2.658614 8.566878 7.892356 47 H 11.205724 11.074149 4.641507 12.567285 12.451737 48 H 9.739383 8.740295 4.614599 10.950947 10.054605 21 22 23 24 25 21 C 0.000000 22 C 6.790643 0.000000 23 C 4.761879 8.799301 0.000000 24 C 7.886281 2.532456 9.735851 0.000000 25 C 2.086434 7.654706 5.205123 8.112673 0.000000 26 C 8.909309 3.020019 11.032711 1.398886 9.209015 27 C 8.119638 3.764360 9.686118 1.398585 8.008323 28 C 9.988977 4.399600 12.127849 2.417355 10.085520 29 C 9.289118 4.943649 10.911626 2.417915 8.997948 30 C 10.165464 5.203435 12.077604 2.792527 9.993174 31 C 11.419138 6.606939 13.342023 4.219440 11.104221 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778677 6.088962 4.650607 3.879576 34 H 2.642878 4.400807 5.188585 5.927332 4.126346 35 H 6.314421 4.843176 5.707565 4.821360 6.492527 36 H 5.973637 5.788564 4.300931 6.341780 6.424280 37 H 6.864323 4.693498 5.911395 5.330638 7.509958 38 H 3.744677 5.588618 5.044689 5.591322 3.222818 39 H 4.670504 7.182326 3.363508 7.316372 4.219308 40 H 4.586921 8.499827 2.156208 9.956160 5.816185 41 H 5.637987 9.353352 2.136689 9.739547 5.280762 42 H 1.077129 6.817873 4.894063 8.228494 3.142867 43 H 7.506551 1.076265 9.766452 2.938547 8.438338 44 H 3.127194 8.502542 5.730900 8.723101 1.077017 45 H 9.006364 2.722204 11.278181 2.156294 9.524911 46 H 7.535370 4.024988 8.783389 2.139035 7.321102 47 H 10.824904 5.058448 13.115067 3.397051 10.979416 48 H 9.656343 5.881784 11.060914 3.397835 9.150961 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421096 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490505 8.366442 33 H 5.699346 4.992757 6.805594 6.224001 7.036298 34 H 6.921591 6.437984 8.156850 7.749735 8.526914 35 H 6.170790 4.572744 7.095827 5.753417 6.921180 36 H 7.649783 6.266588 8.689791 7.495014 8.626083 37 H 6.513928 5.464336 7.587810 6.704109 7.674496 38 H 6.889915 5.285946 7.752685 6.363145 7.526843 39 H 8.694261 6.918769 9.574091 7.988497 9.264276 40 H 11.120965 10.205864 12.350391 11.529931 12.542402 41 H 11.113009 9.383747 12.036150 10.452876 11.739904 42 H 9.186293 8.616956 10.345271 9.841832 10.648109 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822307 8.478689 10.597183 9.360000 10.388482 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353808 3.321063 0.000000 34 H 9.896309 2.563568 1.772995 0.000000 35 H 8.156643 3.051466 4.239088 4.683860 0.000000 36 H 9.894943 2.504063 4.717409 4.515151 1.770931 37 H 8.972051 2.479231 4.892864 4.822441 1.768374 38 H 8.698498 4.021748 2.540861 3.480893 3.450644 39 H 10.410067 4.273449 4.487584 4.651951 3.447231 40 H 13.895267 4.515574 6.118433 4.701898 6.463241 41 H 12.877273 5.761170 6.552451 6.205404 5.490120 42 H 11.948019 4.685823 3.632259 2.541240 6.706201 43 H 6.616601 5.156179 4.594617 5.161002 5.901274 44 H 11.411829 6.843174 4.766499 5.174297 7.101724 45 H 4.570689 6.835722 5.863937 6.895708 6.655767 46 H 4.585742 5.542422 4.546494 5.975084 3.686239 47 H 2.666960 8.938337 7.671307 8.973348 8.122371 48 H 2.667270 8.012595 6.738412 8.308596 5.950989 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790587 0.000000 39 H 3.052688 4.603197 2.386699 0.000000 40 H 4.987674 6.187946 5.968679 4.938585 0.000000 41 H 4.433096 6.198561 4.711740 2.494348 4.285583 42 H 6.208411 6.989260 4.556678 5.338016 4.228539 43 H 6.830615 5.666813 6.563642 8.233909 9.337645 44 H 7.101279 8.264533 3.740176 4.576367 6.584157 45 H 7.984614 6.762882 7.384476 9.194494 11.159277 46 H 5.409890 4.812767 4.422552 5.913468 9.450818 47 H 9.684516 8.516946 8.763528 10.624100 13.250556 48 H 7.715676 7.083170 6.482970 7.969873 11.868065 41 42 43 44 45 41 H 0.000000 42 H 6.128265 0.000000 43 H 10.392202 7.464408 0.000000 44 H 5.476639 4.155445 9.289776 0.000000 45 H 11.552513 9.163659 2.249085 10.215558 0.000000 46 H 8.370972 8.092513 4.774353 7.764026 4.281442 47 H 13.082158 11.136269 4.693237 11.498786 2.449257 48 H 10.394266 10.294803 6.323543 9.404058 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290304 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898405 0.0621367 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254118642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8855909645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3313 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1291 809. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000608 -0.000003295 -0.000002137 2 9 0.000000428 -0.000003541 -0.000000938 3 9 0.000000108 -0.000000201 -0.000000713 4 8 -0.000000100 0.000001333 0.000000614 5 7 -0.000000635 -0.000001756 0.000003070 6 7 0.000000326 0.000000181 -0.000001348 7 7 -0.000001123 -0.000000276 0.000004079 8 7 -0.000001036 -0.000002271 0.000004987 9 7 -0.000000449 0.000005226 0.000000620 10 6 -0.000000013 -0.000000405 -0.000000038 11 6 0.000000502 -0.000000627 -0.000001969 12 6 -0.000000190 -0.000001874 0.000001375 13 6 0.000000024 -0.000000346 -0.000000204 14 6 0.000000696 0.000001009 -0.000003149 15 6 0.000000474 -0.000001077 -0.000001758 16 6 0.000000323 -0.000001902 -0.000000649 17 6 -0.000000060 0.000001342 0.000000105 18 6 0.000000352 -0.000000540 -0.000001370 19 6 0.000000218 -0.000001909 -0.000000852 20 6 -0.000000074 0.000001400 -0.000000101 21 6 -0.000000586 -0.000003139 0.000003665 22 6 0.000000545 -0.000002536 -0.000001676 23 6 0.000000217 -0.000000217 -0.000000459 24 6 0.000000129 0.000000624 -0.000000983 25 6 -0.000001235 -0.000000497 0.000005295 26 6 0.000000265 -0.000000056 -0.000001005 27 6 0.000000006 0.000002513 -0.000000422 28 6 0.000000094 0.000001145 -0.000000711 29 6 -0.000000107 0.000003703 -0.000000034 30 6 -0.000000172 0.000002987 -0.000000043 31 6 -0.000000250 0.000004182 0.000000223 32 1 0.000000645 -0.000001869 -0.000002461 33 1 -0.000000292 -0.000001690 0.000001677 34 1 -0.000000039 -0.000003279 0.000000823 35 1 0.000000524 0.000002280 -0.000002677 36 1 0.000000708 0.000001321 -0.000003329 37 1 0.000001053 0.000000728 -0.000004571 38 1 -0.000000552 0.000001459 0.000001925 39 1 -0.000000244 0.000002593 0.000000411 40 1 0.000000447 -0.000003174 -0.000001150 41 1 -0.000000171 0.000002694 0.000000132 42 1 -0.000000543 -0.000004415 0.000003131 43 1 0.000000604 -0.000003421 -0.000001648 44 1 -0.000001530 0.000000347 0.000006360 45 1 0.000000381 -0.000001526 -0.000001271 46 1 -0.000000059 0.000003030 -0.000000466 47 1 0.000000107 0.000000583 -0.000000621 48 1 -0.000000322 0.000005157 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000040 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 1.27D-11 DEPred=-2.62D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.15293101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 -0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 -0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 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0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 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0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.017289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570528 2.601827 2 9 0 -3.556453 -0.945734 1.733666 3 9 0 -6.924680 -0.955651 -1.506371 4 8 0 -0.782365 0.315523 -1.214394 5 7 0 -2.183172 1.986172 0.810076 6 7 0 1.563171 -1.044161 0.236821 7 7 0 -1.974605 2.727560 -0.298815 8 7 0 -3.796946 3.457351 0.804315 9 7 0 8.658683 0.774925 -1.744821 10 6 0 -1.502783 -0.184672 -0.115634 11 6 0 -0.864160 -1.546711 0.272607 12 6 0 -1.375807 0.813211 1.054979 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773679 -2.474269 -0.935782 15 6 0 0.491470 -1.365355 0.888597 16 6 0 -3.929329 -0.768446 0.445794 17 6 0 -3.407586 -0.220056 -1.795906 18 6 0 2.655852 -0.935382 1.065371 19 6 0 -5.260859 -0.963140 0.138705 20 6 0 -4.734914 -0.405275 -2.157407 21 6 0 -3.278540 2.424611 1.443610 22 6 0 2.396176 -1.184081 2.385804 23 6 0 -5.638406 -0.773934 -1.178594 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967385 3.596912 -0.254065 26 6 0 5.120590 -0.540816 1.252534 27 6 0 4.028766 -0.250213 -0.875014 28 6 0 6.331270 -0.193814 0.685541 29 6 0 5.234887 0.097466 -1.453338 30 6 0 6.394905 0.127989 -0.674322 31 6 0 7.643791 0.485082 -1.264959 32 1 0 -1.519391 -1.987158 1.024921 33 1 0 -0.332456 1.112521 1.137363 34 1 0 -1.699277 0.378661 1.995711 35 1 0 -0.097714 -2.051157 -1.674372 36 1 0 -1.754218 -2.608795 -1.389361 37 1 0 -0.395103 -3.448638 -0.632377 38 1 0 -1.020614 1.253139 -1.304490 39 1 0 -2.679145 0.062790 -2.540891 40 1 0 -5.972220 -1.247796 0.898243 41 1 0 -5.068749 -0.268267 -3.174899 42 1 0 -3.646950 1.972272 2.349077 43 1 0 3.070681 -1.162191 3.224201 44 1 0 -3.088485 4.355627 -1.008817 45 1 0 5.089033 -0.794194 2.302655 46 1 0 3.126079 -0.275566 -1.466772 47 1 0 7.228953 -0.172741 1.286090 48 1 0 5.285577 0.346228 -2.503457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522112 4.239976 6.279265 0.000000 5 N 4.942354 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665458 3.075110 4.852486 7 N 5.854595 4.486236 6.287089 2.842120 1.350110 8 N 7.009121 4.506516 5.881886 4.799372 2.183729 9 N 9.329629 12.816789 15.680974 9.467089 11.204482 10 C 3.788367 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545013 2.882659 6.362341 2.397900 1.444871 13 C 4.969672 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156429 7.804038 2.978351 4.288659 16 C 5.208522 1.352435 3.580241 3.719489 3.281719 17 C 6.196509 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310850 5.658339 19 C 6.518452 2.334353 2.339794 4.850027 4.315245 20 C 7.350032 4.101380 2.349859 4.126920 4.586542 21 C 5.786255 3.394200 5.781255 4.212379 1.339189 22 C 1.710787 5.992986 10.103443 5.031238 5.788250 23 C 7.460362 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621285 11.064230 5.107897 6.655865 25 C 6.973554 4.993366 6.160705 4.057593 2.083716 26 C 4.694502 8.699800 12.364149 6.454760 7.741212 27 C 4.962210 8.051367 10.994282 4.856152 6.813891 28 C 6.065378 9.971510 13.457529 7.380581 8.789970 29 C 6.276753 9.409193 12.205201 6.025940 7.982346 30 C 6.749415 10.294698 13.389471 7.200003 8.901667 31 C 8.172471 11.682656 14.641528 8.428013 10.155207 32 H 2.789560 2.395100 6.057111 3.295463 4.034118 33 H 3.240594 3.871194 7.397572 2.523566 2.072566 34 H 3.183502 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979916 6.916345 2.506292 5.178961 36 H 4.821514 3.970783 5.429572 3.086543 5.112264 37 H 3.909497 4.675129 7.043737 3.828528 5.900426 38 H 5.132747 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328356 3.895429 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297628 5.180735 2.588621 4.749472 5.411938 42 H 5.647373 2.983568 5.846429 4.863023 2.123997 43 H 2.443171 6.796136 11.060209 6.060588 6.583552 44 H 7.927260 5.987039 6.570664 4.656490 3.121264 45 H 4.424298 8.665515 12.604129 6.933572 7.927370 46 H 4.889408 7.439635 10.073820 3.960936 6.203841 47 H 6.763424 10.822329 14.447702 8.406665 9.668277 48 H 7.096959 9.889584 12.319880 6.203430 8.333734 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907361 12.993698 0.000000 10 C 3.203595 2.955887 4.401570 10.335882 0.000000 11 C 2.479067 4.452977 5.824481 10.007225 1.553615 12 C 3.571667 2.419928 3.593915 10.417837 1.543447 13 C 4.634497 3.282764 4.147013 11.753336 1.526402 14 C 2.980113 5.376521 6.881293 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243044 12.870075 2.558147 17 C 5.433189 3.603215 4.520627 12.107329 2.540244 18 C 1.375602 6.059643 7.810432 6.845167 4.387776 19 C 6.825216 4.961065 4.703916 14.153521 3.846275 20 C 6.768041 4.570376 4.956961 13.451823 3.829383 21 C 6.077079 2.197288 1.320604 12.465346 3.520357 22 C 2.309027 6.450724 7.899288 7.753629 4.738976 23 C 7.344327 5.143726 5.022616 14.391884 4.310510 24 C 2.447714 6.828961 8.740598 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056178 4.057659 26 C 3.733665 7.964342 9.783082 4.820105 6.772576 27 C 2.818810 6.726039 8.820881 4.821161 5.583815 28 C 4.864073 8.859511 10.766888 3.501709 7.874919 29 C 4.200172 7.760611 9.897466 3.502326 6.874973 30 C 5.054678 8.771971 10.823347 2.586346 7.923595 31 C 6.447314 9.923491 12.000281 1.159432 9.242799 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009262 2.714334 4.196646 9.447832 2.149971 34 H 3.970099 3.295146 3.911262 11.019797 2.194021 35 H 2.724929 5.315168 7.083210 9.201422 2.808496 36 H 4.012183 5.451105 6.766320 10.954652 2.749904 37 H 3.220536 6.383692 7.831303 10.052216 3.485320 38 H 3.785389 2.023709 4.124758 9.701101 1.926957 39 H 5.190209 3.553067 4.895194 11.388029 2.706831 40 H 7.567104 5.763449 5.184501 15.004683 4.704684 41 H 7.498281 5.178858 5.597486 13.841089 4.699171 42 H 6.380114 3.221573 2.148081 13.023910 3.914672 43 H 3.348277 7.279885 8.623243 7.724594 5.746879 44 H 7.235139 2.096529 2.143890 12.302808 4.891477 45 H 4.094125 8.310559 9.964000 5.620195 7.047814 46 H 2.436319 6.033230 8.186622 5.638310 4.822883 47 H 5.827643 9.779015 11.618094 3.482617 8.843539 48 H 4.826864 7.952448 10.154441 3.483841 7.215635 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650111 1.392175 3.571939 4.870410 18 C 3.659601 4.394537 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124947 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470808 6.135978 4.769224 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496032 24 C 4.918520 5.535101 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999219 6.491249 6.155765 26 C 6.147301 6.638944 8.275040 6.577946 4.716044 27 C 5.190248 5.836536 7.009388 5.292787 4.106864 28 C 7.333148 7.781363 9.375353 7.636064 5.959615 29 C 6.548327 7.106702 8.274701 6.556261 5.488580 30 C 7.509682 7.990242 9.379750 7.630774 6.286759 31 C 8.881302 9.318955 10.677019 8.928601 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715430 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222335 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735310 39 H 3.714893 3.897705 2.124624 3.555818 4.884033 40 H 5.154905 5.039775 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943570 2.859406 3.756040 6.230385 5.513553 43 H 4.933837 5.327194 7.129319 5.814302 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334658 6.777507 8.535798 6.905181 4.843901 46 H 4.534673 5.273674 6.173911 4.508255 3.698185 47 H 8.271240 8.664144 10.352616 8.618344 6.853758 48 H 7.007783 7.566675 8.529085 6.864940 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183943 6.830053 4.136330 4.805893 22 C 6.629359 7.218011 1.368512 7.983010 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524543 4.140084 7.341893 5.119411 4.771203 26 C 9.088656 9.062320 2.503127 10.449567 10.429622 27 C 8.083587 7.493216 2.473752 9.371927 8.858367 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398902 8.655086 3.749946 10.668653 10.007267 30 C 10.423438 9.872584 4.258851 11.734922 11.240854 31 C 11.765845 11.086571 5.685745 13.061302 12.442730 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623407 5.440114 5.704459 34 H 2.948088 4.201563 4.643209 4.234827 5.203656 35 H 4.563083 3.784568 4.041444 5.579345 4.944277 36 H 3.389069 2.933424 5.317399 4.164096 3.785491 37 H 4.564717 4.566464 4.301991 5.517957 5.515590 38 H 3.951066 2.847705 4.891040 4.997437 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348694 4.695155 7.058871 4.013364 5.210067 43 H 7.541533 8.249669 2.209993 8.886758 9.511149 44 H 5.392498 4.653838 8.080498 5.858780 5.166835 45 H 9.207576 9.450945 2.733345 10.575041 10.795988 46 H 7.326638 6.542185 2.658613 8.566857 7.892339 47 H 11.205722 11.074154 4.641507 12.567283 12.451741 48 H 9.739357 8.740274 4.614599 10.950926 10.054589 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886250 2.532456 9.735847 0.000000 25 C 2.086434 7.654710 5.205132 8.112646 0.000000 26 C 8.909301 3.020020 11.032711 1.398886 9.209016 27 C 8.119571 3.764359 9.686107 1.398585 8.008251 28 C 9.988957 4.399601 12.127848 2.417355 10.085507 29 C 9.289044 4.943648 10.911614 2.417915 8.997869 30 C 10.165414 5.203435 12.077596 2.792526 9.993124 31 C 11.419082 6.606939 13.342014 4.219440 11.104163 32 H 4.767977 4.222393 4.826352 5.677432 5.908834 33 H 3.239564 3.778680 6.088963 4.650578 3.879577 34 H 2.642877 4.400803 5.188586 5.927308 4.126346 35 H 6.314425 4.843174 5.707571 4.821367 6.492532 36 H 5.973647 5.788562 4.300937 6.341786 6.424288 37 H 6.864328 4.693493 5.911398 5.330651 7.509962 38 H 3.744681 5.588628 5.044688 5.591312 3.222822 39 H 4.670517 7.182332 3.363508 7.316371 4.219322 40 H 4.586929 8.499821 2.156208 9.956152 5.816188 41 H 5.638002 9.353355 2.136689 9.739547 5.280778 42 H 1.077129 6.817865 4.894079 8.228462 3.142867 43 H 7.506548 1.076265 9.766451 2.938547 8.438344 44 H 3.127194 8.502548 5.730909 8.723076 1.077017 45 H 9.006384 2.722206 11.278185 2.156294 9.524941 46 H 7.535279 4.024985 8.783372 2.139035 7.321001 47 H 10.824899 5.058450 13.115068 3.397051 10.979420 48 H 9.656248 5.881782 11.060897 3.397835 9.150852 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366442 33 H 5.699342 4.992692 6.805579 6.223936 7.036256 34 H 6.921585 6.437936 8.156835 7.749686 8.526881 35 H 6.170786 4.572768 7.095826 5.753439 6.921190 36 H 7.649779 6.266607 8.689791 7.495034 8.626092 37 H 6.513922 5.464376 7.587811 6.704149 7.674518 38 H 6.889922 5.285902 7.752683 6.363099 7.526819 39 H 8.694267 6.918756 9.574095 7.988484 9.264271 40 H 11.120961 10.205849 12.350385 11.529914 12.542390 41 H 11.113014 9.383740 12.036153 10.452868 11.739901 42 H 9.186282 8.616892 10.345248 9.841762 10.648060 43 H 2.911306 4.307342 4.244289 5.305647 5.283323 44 H 9.822310 8.478616 10.597172 9.359917 10.388431 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353763 3.321064 0.000000 34 H 9.896273 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698470 4.021748 2.540862 3.480894 3.450641 39 H 10.410059 4.273444 4.487587 4.651953 3.447232 40 H 13.895254 4.515572 6.118432 4.701897 6.463247 41 H 12.877270 5.761164 6.552453 6.205406 5.490125 42 H 11.947963 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594623 5.161000 5.901272 44 H 11.411769 6.843176 4.766500 5.174297 7.101729 45 H 4.570690 6.835718 5.863960 6.895721 6.655753 46 H 4.585742 5.542425 4.546402 5.975020 3.686280 47 H 2.666959 8.938335 7.671305 8.973343 8.122365 48 H 2.667270 8.012599 6.738329 8.308535 5.951021 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433096 6.198561 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338029 4.228550 43 H 6.830612 5.666806 6.563655 8.233916 9.337638 44 H 7.101286 8.264537 3.740180 4.576381 6.584160 45 H 7.984600 6.762857 7.384502 9.194507 11.159277 46 H 5.409921 4.812829 4.422481 5.913446 9.450798 47 H 9.684510 8.516938 8.763538 10.624107 13.250552 48 H 7.715704 7.083225 6.482905 7.969852 11.868045 41 42 43 44 45 41 H 0.000000 42 H 6.128282 0.000000 43 H 10.392205 7.464400 0.000000 44 H 5.476655 4.155445 9.289785 0.000000 45 H 11.552521 9.163673 2.249092 10.215592 0.000000 46 H 8.370960 8.092429 4.774349 7.763922 4.281442 47 H 13.082164 11.136260 4.693240 11.498793 2.449258 48 H 10.394254 10.294715 6.323540 9.403943 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259479331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861270435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000696 -0.000003348 -0.000002025 2 9 0.000000388 -0.000003536 -0.000000890 3 9 0.000000227 -0.000000188 -0.000000668 4 8 -0.000000305 0.000001436 0.000000611 5 7 -0.000000707 -0.000001889 0.000003079 6 7 0.000000277 0.000000164 -0.000001441 7 7 -0.000000712 -0.000000195 0.000003915 8 7 -0.000001092 -0.000002482 0.000005312 9 7 -0.000000408 0.000005173 0.000000582 10 6 0.000000058 -0.000000302 0.000000030 11 6 0.000000490 -0.000000698 -0.000001904 12 6 -0.000000229 -0.000001955 0.000001330 13 6 0.000000104 -0.000000274 -0.000000155 14 6 0.000000717 0.000001055 -0.000003227 15 6 0.000000512 -0.000001027 -0.000001789 16 6 0.000000175 -0.000001887 -0.000000644 17 6 -0.000000104 0.000001355 0.000000042 18 6 0.000000316 -0.000000642 -0.000001347 19 6 0.000000345 -0.000001907 -0.000000800 20 6 -0.000000056 0.000001415 -0.000000082 21 6 -0.000000854 -0.000002924 0.000003659 22 6 0.000000491 -0.000002468 -0.000001577 23 6 0.000000078 -0.000000240 -0.000000533 24 6 0.000000245 0.000000627 -0.000000908 25 6 -0.000001301 -0.000000677 0.000005272 26 6 0.000000222 -0.000000041 -0.000000921 27 6 -0.000000019 0.000002497 -0.000000542 28 6 0.000000069 0.000001111 -0.000000490 29 6 -0.000000193 0.000003678 -0.000000139 30 6 -0.000000111 0.000003009 -0.000000203 31 6 -0.000000262 0.000004267 0.000000270 32 1 0.000000710 -0.000001928 -0.000002484 33 1 -0.000000319 -0.000001658 0.000001683 34 1 -0.000000002 -0.000003279 0.000000737 35 1 0.000000504 0.000002241 -0.000002650 36 1 0.000000724 0.000001330 -0.000003308 37 1 0.000001041 0.000000740 -0.000004555 38 1 -0.000000522 0.000001464 0.000001919 39 1 -0.000000209 0.000002623 0.000000400 40 1 0.000000442 -0.000003183 -0.000001161 41 1 -0.000000167 0.000002701 0.000000120 42 1 -0.000000467 -0.000004387 0.000003023 43 1 0.000000561 -0.000003422 -0.000001679 44 1 -0.000001512 0.000000390 0.000006293 45 1 0.000000393 -0.000001479 -0.000001331 46 1 -0.000000042 0.000003013 -0.000000458 47 1 0.000000124 0.000000599 -0.000000599 48 1 -0.000000317 0.000005131 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006293 RMS 0.000001891 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 0.000000036 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= -1.05D-11 DEPred=-1.02D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.57519197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 -0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 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0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.591421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570497 2.601825 2 9 0 -3.556458 -0.945760 1.733657 3 9 0 -6.924672 -0.955659 -1.506394 4 8 0 -0.782367 0.315553 -1.214378 5 7 0 -2.183196 1.986169 0.810103 6 7 0 1.563178 -1.044155 0.236814 7 7 0 -1.974627 2.727573 -0.298778 8 7 0 -3.796988 3.457329 0.804342 9 7 0 8.658708 0.774857 -1.744836 10 6 0 -1.502786 -0.184659 -0.115626 11 6 0 -0.864155 -1.546698 0.272602 12 6 0 -1.375822 0.813213 1.054998 13 6 0 -2.968340 -0.395537 -0.486548 14 6 0 -0.773670 -2.474243 -0.935795 15 6 0 0.491475 -1.365339 0.888592 16 6 0 -3.929330 -0.768458 0.445786 17 6 0 -3.407582 -0.220033 -1.795905 18 6 0 2.655858 -0.935369 1.065366 19 6 0 -5.260857 -0.963158 0.138688 20 6 0 -4.734908 -0.405257 -2.157414 21 6 0 -3.278576 2.424589 1.443631 22 6 0 2.396179 -1.184054 2.385801 23 6 0 -5.638401 -0.773936 -1.178610 24 6 0 3.952388 -0.572936 0.483675 25 6 0 -2.967419 3.596911 -0.254028 26 6 0 5.120588 -0.540757 1.252542 27 6 0 4.028791 -0.250287 -0.875038 28 6 0 6.331272 -0.193772 0.685547 29 6 0 5.234916 0.097375 -1.453363 30 6 0 6.394922 0.127955 -0.674333 31 6 0 7.643812 0.485031 -1.264972 32 1 0 -1.519382 -1.987155 1.024912 33 1 0 -0.332475 1.112531 1.137390 34 1 0 -1.699294 0.378650 1.995723 35 1 0 -0.097707 -2.051121 -1.674383 36 1 0 -1.754208 -2.608771 -1.389374 37 1 0 -0.395087 -3.448614 -0.632400 38 1 0 -1.020621 1.253169 -1.304464 39 1 0 -2.679141 0.062829 -2.540883 40 1 0 -5.972219 -1.247830 0.898220 41 1 0 -5.068740 -0.268237 -3.174905 42 1 0 -3.646989 1.972235 2.349089 43 1 0 3.070683 -1.162161 3.224198 44 1 0 -3.088520 4.355633 -1.008774 45 1 0 5.089020 -0.794073 2.302678 46 1 0 3.126113 -0.275684 -1.466808 47 1 0 7.228945 -0.172653 1.286108 48 1 0 5.285618 0.346078 -2.503496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431152 0.000000 3 F 8.721178 4.673638 0.000000 4 O 4.522098 4.239977 6.279264 0.000000 5 N 4.942335 3.366750 6.041697 2.975198 0.000000 6 N 2.557715 5.334875 8.665460 3.075117 4.852509 7 N 5.854573 4.486241 6.287088 2.842120 1.350110 8 N 7.009104 4.506515 5.881868 4.799367 2.183729 9 N 9.329629 12.816814 15.680984 9.467113 11.204547 10 C 3.788356 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809189 12 C 3.544995 2.882661 6.362340 2.397899 1.444871 13 C 4.969667 2.361766 4.123880 2.411195 2.823168 14 C 3.953964 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804039 2.978348 4.288663 16 C 5.208521 1.352435 3.580241 3.719489 3.281719 17 C 6.196504 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310850 5.658355 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350030 4.101380 2.349859 4.126919 4.586536 21 C 5.786240 3.394198 5.781240 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031229 5.788247 23 C 7.460363 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621300 11.064234 5.107906 6.655897 25 C 6.973534 4.993368 6.160696 4.057590 2.083716 26 C 4.694501 8.699806 12.364148 6.454753 7.741212 27 C 4.962212 8.051396 10.994294 4.856189 6.813972 28 C 6.065377 9.971521 13.457530 7.380582 8.789984 29 C 6.276754 9.409223 12.205215 6.025978 7.982431 30 C 6.749416 10.294720 13.389479 7.200023 8.901720 31 C 8.172471 11.682679 14.641537 8.428035 10.155267 32 H 2.789562 2.395099 6.057116 3.295464 4.034117 33 H 3.240570 3.871197 7.397571 2.523567 2.072565 34 H 3.183488 2.296040 6.430380 3.339085 2.055231 35 H 4.384617 4.979911 6.916336 2.506294 5.178962 36 H 4.821522 3.970773 5.429565 3.086547 5.112261 37 H 3.909514 4.675123 7.043733 3.828529 5.900425 38 H 5.132728 4.527244 6.306942 0.971598 2.521956 39 H 6.389900 4.478686 4.486872 2.328355 3.895422 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411931 42 H 5.647362 2.983563 5.846411 4.863019 2.123997 43 H 2.443171 6.796142 11.060211 6.060577 6.583547 44 H 7.927239 5.987041 6.570655 4.656486 3.121263 45 H 4.424296 8.665511 12.604123 6.933551 7.927335 46 H 4.889412 7.439673 10.073838 3.960997 6.203956 47 H 6.763422 10.822334 14.447700 8.406658 9.668272 48 H 7.096962 9.889622 12.319899 6.203483 8.333848 6 7 8 9 10 6 N 0.000000 7 N 5.198928 0.000000 8 N 7.022594 2.251759 0.000000 9 N 7.588299 10.907428 12.993780 0.000000 10 C 3.203605 2.955887 4.401566 10.335906 0.000000 11 C 2.479067 4.452978 5.824478 10.007226 1.553616 12 C 3.571689 2.419927 3.593915 10.417885 1.543447 13 C 4.634503 3.282763 4.147003 11.753355 1.526402 14 C 2.980105 5.376521 6.881285 10.009043 2.538993 15 C 1.294806 4.923762 6.454157 8.844155 2.525775 16 C 5.503392 4.073999 4.243036 12.870095 2.558148 17 C 5.433193 3.603211 4.520610 12.107343 2.540244 18 C 1.375602 6.059655 7.810451 6.845168 4.387781 19 C 6.825221 4.961066 4.703904 14.153538 3.846275 20 C 6.768043 4.570372 4.956941 13.451834 3.829383 21 C 6.077102 2.197288 1.320604 12.465419 3.520353 22 C 2.309027 6.450715 7.899289 7.753629 4.738972 23 C 7.344330 5.143725 5.022599 14.391896 4.310510 24 C 2.447715 6.828989 8.740635 5.378871 5.501712 25 C 6.504362 1.320374 1.351967 12.056256 4.057656 26 C 3.733668 7.964335 9.783084 4.820105 6.772574 27 C 2.818810 6.726124 8.820972 4.821161 5.583848 28 C 4.864075 8.859520 10.766908 3.501709 7.874923 29 C 4.200173 7.760703 9.897566 3.502326 6.875006 30 C 5.054679 8.772024 10.823412 2.586346 7.923615 31 C 6.447316 9.923552 12.000355 1.159432 9.242821 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009291 2.714332 4.196647 9.447890 2.149971 34 H 3.970120 3.295145 3.911263 11.019844 2.194021 35 H 2.724921 5.315169 7.083204 9.201408 2.808496 36 H 4.012177 5.451105 6.766308 10.954638 2.749904 37 H 3.220521 6.383692 7.831297 10.052184 3.485320 38 H 3.785400 2.023709 4.124755 9.701140 1.926958 39 H 5.190210 3.553060 4.895176 11.388041 2.706831 40 H 7.567110 5.763452 5.184493 15.004700 4.704684 41 H 7.498281 5.178853 5.597464 13.841097 4.699171 42 H 6.380137 3.221573 2.148080 13.023982 3.914667 43 H 3.348277 7.279873 8.623242 7.724595 5.746874 44 H 7.235157 2.096529 2.143890 12.302890 4.891474 45 H 4.094129 8.310515 9.963963 5.620195 7.047799 46 H 2.436317 6.033356 8.186748 5.638310 4.822933 47 H 5.827645 9.779003 11.618092 3.482617 8.843536 48 H 4.826863 7.952575 10.154576 3.483841 7.215680 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482841 17 C 3.536634 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394552 5.859305 4.258455 2.213747 19 C 4.437279 4.369051 2.443102 4.855177 5.814931 20 C 4.710689 4.804968 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994563 5.374468 22 C 3.902165 4.470806 6.135977 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918520 5.535128 6.990656 5.288240 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147303 6.638946 8.275039 6.577952 4.716045 27 C 5.190248 5.836601 7.009413 5.292759 4.106865 28 C 7.333150 7.781376 9.375356 7.636065 5.959616 29 C 6.548327 7.106768 8.274726 6.556233 5.488581 30 C 7.509684 7.990284 9.379765 7.630761 6.286760 31 C 8.881304 9.319001 10.677037 8.928587 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846408 1.088556 3.443723 4.166258 2.623097 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520290 1.086954 2.717770 36 H 2.163876 4.222334 2.680974 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735307 39 H 3.714895 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647355 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513559 43 H 4.933836 5.327189 7.129317 5.814306 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010413 45 H 6.334661 6.777481 8.535787 6.905201 4.843903 46 H 4.534673 5.273768 6.173948 4.508209 3.698186 47 H 8.271243 8.664142 10.352613 8.618353 6.853760 48 H 7.007783 7.566762 8.529120 6.864901 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616376 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183929 6.830073 4.136320 4.805877 22 C 6.629362 7.218008 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884233 7.712988 1.466531 9.227955 9.081441 25 C 4.524540 4.140072 7.341907 5.119406 4.771189 26 C 9.088658 9.062316 2.503127 10.449568 10.429619 27 C 8.083611 7.493234 2.473752 9.371947 8.858381 28 C 10.279479 10.050053 3.768673 11.630497 11.427488 29 C 9.398927 8.655106 3.749947 10.668674 10.007283 30 C 10.423455 9.872594 4.258852 11.734936 11.240861 31 C 11.765864 11.086583 5.685746 13.061317 12.442740 32 H 2.761966 3.826882 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623426 5.440114 5.704457 34 H 2.948088 4.201561 4.643226 4.234827 5.203654 35 H 4.563077 3.784564 4.041441 5.579337 4.944271 36 H 3.389059 2.933425 5.317396 4.164085 3.785490 37 H 4.564712 4.566465 4.301984 5.517951 5.515590 38 H 3.951068 2.847705 4.891041 4.997439 4.156180 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348683 4.695139 7.058894 4.013349 5.210049 43 H 7.541536 8.249665 2.209994 8.886762 9.511146 44 H 5.392496 4.653826 8.080510 5.858776 5.166822 45 H 9.207569 9.450933 2.733346 10.575036 10.795978 46 H 7.326672 6.542215 2.658614 8.566884 7.892362 47 H 11.205723 11.074148 4.641507 12.567284 12.451736 48 H 9.739390 8.740303 4.614599 10.950953 10.054612 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761878 8.799300 0.000000 24 C 7.886286 2.532457 9.735852 0.000000 25 C 2.086434 7.654704 5.205123 8.112679 0.000000 26 C 8.909306 3.020018 11.032711 1.398887 9.209012 27 C 8.119655 3.764361 9.686122 1.398585 8.008342 28 C 9.988978 4.399600 12.127850 2.417356 10.085520 29 C 9.289136 4.943650 10.911631 2.417915 8.997969 30 C 10.165474 5.203435 12.077606 2.792527 9.993185 31 C 11.419150 6.606939 13.342025 4.219440 11.104235 32 H 4.767974 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778675 6.088962 4.650612 3.879576 34 H 2.642878 4.400806 5.188585 5.927336 4.126346 35 H 6.314421 4.843177 5.707563 4.821360 6.492528 36 H 5.973636 5.788564 4.300930 6.341780 6.424281 37 H 6.864322 4.693499 5.911395 5.330636 7.509958 38 H 3.744678 5.588616 5.044689 5.591325 3.222819 39 H 4.670502 7.182326 3.363508 7.316373 4.219307 40 H 4.586921 8.499826 2.156208 9.956162 5.816186 41 H 5.637985 9.353352 2.136689 9.739548 5.280762 42 H 1.077129 6.817872 4.894061 8.228499 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438335 44 H 3.127194 8.502540 5.730900 8.723106 1.077017 45 H 9.006353 2.722202 11.278179 2.156294 9.524898 46 H 7.535394 4.024989 8.783395 2.139035 7.321131 47 H 10.824900 5.058447 13.115066 3.397051 10.979411 48 H 9.656368 5.881785 11.060920 3.397835 9.150991 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116269 8.060035 7.490505 8.366442 33 H 5.699344 4.992773 6.805594 6.224017 7.036307 34 H 6.921590 6.437995 8.156850 7.749747 8.526921 35 H 6.170793 4.572739 7.095829 5.753412 6.921179 36 H 7.649785 6.266583 8.689793 7.495010 8.626081 37 H 6.513931 5.464326 7.587811 6.704099 7.674492 38 H 6.889912 5.285957 7.752684 6.363157 7.526849 39 H 8.694260 6.918774 9.574092 7.988503 9.264279 40 H 11.120965 10.205868 12.350391 11.529935 12.542404 41 H 11.113008 9.383751 12.036150 10.452880 11.739906 42 H 9.186291 8.616972 10.345272 9.841849 10.648119 43 H 2.911302 4.307345 4.244286 5.305650 5.283324 44 H 9.822303 8.478709 10.597183 9.360022 10.388493 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353817 3.321063 0.000000 34 H 9.896316 2.563567 1.772995 0.000000 35 H 8.156642 3.051466 4.239089 4.683860 0.000000 36 H 9.894942 2.504063 4.717410 4.515151 1.770931 37 H 8.972046 2.479231 4.892864 4.822441 1.768374 38 H 8.698505 4.021748 2.540861 3.480893 3.450643 39 H 10.410070 4.273450 4.487584 4.651950 3.447231 40 H 13.895270 4.515574 6.118433 4.701898 6.463238 41 H 12.877276 5.761171 6.552451 6.205403 5.490120 42 H 11.948030 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156179 4.594615 5.161001 5.901275 44 H 11.411843 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863927 6.895701 6.655773 46 H 4.585742 5.542421 4.546518 5.975100 3.686229 47 H 2.666959 8.938337 7.671303 8.973346 8.122375 48 H 2.667270 8.012595 6.738433 8.308612 5.950982 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931913 4.790587 0.000000 39 H 3.052691 4.603198 2.386699 0.000000 40 H 4.987672 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989260 4.556678 5.338014 4.228538 43 H 6.830616 5.666814 6.563640 8.233908 9.337644 44 H 7.101280 8.264533 3.740177 4.576366 6.584159 45 H 7.984619 6.762891 7.384468 9.194492 11.159274 46 H 5.409882 4.812750 4.422573 5.913476 9.450824 47 H 9.684519 8.516951 8.763525 10.624099 13.250555 48 H 7.715669 7.083155 6.482988 7.969881 11.868071 41 42 43 44 45 41 H 0.000000 42 H 6.128263 0.000000 43 H 10.392201 7.464407 0.000000 44 H 5.476638 4.155445 9.289774 0.000000 45 H 11.552511 9.163649 2.249082 10.215544 0.000000 46 H 8.370978 8.092535 4.774354 7.764056 4.281443 47 H 13.082157 11.136266 4.693236 11.498780 2.449257 48 H 10.394273 10.294826 6.323544 9.404090 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898407 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9252362453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8854153464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1291 809. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000610 -0.000003293 -0.000002143 2 9 0.000000420 -0.000003546 -0.000000909 3 9 0.000000116 -0.000000202 -0.000000704 4 8 -0.000000104 0.000001358 0.000000628 5 7 -0.000000524 -0.000001798 0.000003003 6 7 0.000000379 0.000000195 -0.000001353 7 7 -0.000001159 -0.000000237 0.000004024 8 7 -0.000001035 -0.000002228 0.000004907 9 7 -0.000000409 0.000005236 0.000000599 10 6 -0.000000018 -0.000000394 -0.000000045 11 6 0.000000510 -0.000000623 -0.000001958 12 6 -0.000000188 -0.000001883 0.000001374 13 6 0.000000040 -0.000000324 -0.000000253 14 6 0.000000694 0.000001007 -0.000003157 15 6 0.000000424 -0.000001100 -0.000001728 16 6 0.000000324 -0.000001904 -0.000000620 17 6 -0.000000088 0.000001339 0.000000085 18 6 0.000000398 -0.000000540 -0.000001332 19 6 0.000000194 -0.000001913 -0.000000849 20 6 -0.000000052 0.000001401 -0.000000076 21 6 -0.000000653 -0.000003097 0.000003705 22 6 0.000000562 -0.000002524 -0.000001726 23 6 0.000000218 -0.000000204 -0.000000517 24 6 0.000000122 0.000000617 -0.000000950 25 6 -0.000001217 -0.000000547 0.000005362 26 6 0.000000238 -0.000000061 -0.000001013 27 6 -0.000000016 0.000002506 -0.000000404 28 6 0.000000082 0.000001131 -0.000000667 29 6 -0.000000128 0.000003704 -0.000000061 30 6 -0.000000132 0.000002993 -0.000000056 31 6 -0.000000287 0.000004177 0.000000246 32 1 0.000000648 -0.000001873 -0.000002465 33 1 -0.000000302 -0.000001679 0.000001679 34 1 -0.000000034 -0.000003299 0.000000832 35 1 0.000000528 0.000002279 -0.000002683 36 1 0.000000710 0.000001324 -0.000003324 37 1 0.000001053 0.000000726 -0.000004568 38 1 -0.000000552 0.000001454 0.000001932 39 1 -0.000000256 0.000002585 0.000000427 40 1 0.000000436 -0.000003178 -0.000001139 41 1 -0.000000167 0.000002691 0.000000143 42 1 -0.000000557 -0.000004449 0.000003187 43 1 0.000000588 -0.000003421 -0.000001667 44 1 -0.000001521 0.000000338 0.000006361 45 1 0.000000381 -0.000001523 -0.000001286 46 1 -0.000000055 0.000003032 -0.000000468 47 1 0.000000104 0.000000582 -0.000000618 48 1 -0.000000325 0.000005162 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006361 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000039 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= 2.59D-11 DEPred=-1.59D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.32176883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 -0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.06231 D12 3.13015 -0.00000 0.00000 0.00000 0.00000 3.13015 D13 1.96865 0.00000 0.00000 0.00001 0.00001 1.96866 D14 -2.23948 0.00000 0.00000 0.00001 0.00001 -2.23947 D15 -0.17163 -0.00000 0.00000 0.00001 0.00001 -0.17163 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00000 -0.00000 -3.01556 D19 0.13193 -0.00000 0.00000 -0.00001 -0.00001 0.13193 D20 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D21 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D22 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D23 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13216 -0.00000 0.00000 0.00000 0.00000 3.13216 D26 0.01731 -0.00000 0.00000 -0.00000 -0.00000 0.01731 D27 -3.13049 -0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.92047 -0.00000 0.00000 0.00000 0.00000 -0.92047 D31 1.23290 -0.00000 0.00000 0.00001 0.00001 1.23290 D32 -3.00053 -0.00000 0.00000 0.00000 0.00000 -3.00053 D33 -2.98168 0.00000 0.00000 0.00001 0.00001 -2.98168 D34 -0.82831 0.00000 0.00000 0.00001 0.00001 -0.82831 D35 1.22144 0.00000 0.00000 0.00001 0.00001 1.22144 D36 1.17438 0.00000 0.00000 0.00000 0.00000 1.17438 D37 -2.95544 0.00000 0.00000 0.00001 0.00001 -2.95543 D38 -0.90569 0.00000 0.00000 0.00000 0.00000 -0.90568 D39 1.28834 0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 0.00000 0.00000 0.00000 0.00000 -2.89777 D42 -2.94925 -0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 -0.00000 0.00000 0.00000 0.00000 -3.03833 D49 0.10362 -0.00000 0.00000 0.00000 0.00000 0.10363 D50 1.18571 0.00000 0.00000 0.00000 0.00000 1.18571 D51 -1.95551 0.00000 0.00000 0.00000 0.00000 -1.95551 D52 -0.93555 -0.00000 0.00000 0.00000 0.00000 -0.93555 D53 2.20641 0.00000 0.00000 0.00000 0.00000 2.20642 D54 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97208 0.00000 0.00000 0.00000 0.00000 -0.97208 D56 -3.06676 -0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 -0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D59 1.04899 -0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 -0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84715 0.00000 0.00000 0.00002 0.00002 1.84717 D64 -1.28747 0.00000 0.00000 0.00002 0.00002 -1.28746 D65 -2.27403 0.00000 0.00000 0.00002 0.00002 -2.27401 D66 0.87453 0.00000 0.00000 0.00002 0.00002 0.87455 D67 -0.18419 0.00000 0.00000 0.00002 0.00002 -0.18417 D68 2.96437 0.00000 0.00000 0.00002 0.00002 2.96439 D69 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D72 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D73 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D74 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D75 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D76 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 D77 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D78 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D80 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 -0.00000 0.00000 0.00000 0.00000 -3.13840 D87 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05887 0.00000 0.00000 0.00004 0.00004 -3.05884 D90 0.08252 0.00000 0.00000 0.00004 0.00004 0.08256 D91 0.08575 0.00000 0.00000 0.00004 0.00004 0.08579 D92 -3.05604 0.00000 0.00000 0.00004 0.00004 -3.05600 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.202094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570526 2.601825 2 9 0 -3.556453 -0.945738 1.733665 3 9 0 -6.924680 -0.955651 -1.506373 4 8 0 -0.782365 0.315525 -1.214393 5 7 0 -2.183173 1.986171 0.810079 6 7 0 1.563172 -1.044161 0.236819 7 7 0 -1.974606 2.727561 -0.298811 8 7 0 -3.796948 3.457350 0.804319 9 7 0 8.658685 0.774919 -1.744821 10 6 0 -1.502783 -0.184671 -0.115634 11 6 0 -0.864160 -1.546710 0.272605 12 6 0 -1.375808 0.813210 1.054981 13 6 0 -2.968340 -0.395544 -0.486548 14 6 0 -0.773679 -2.474266 -0.935785 15 6 0 0.491470 -1.365354 0.888596 16 6 0 -3.929329 -0.768447 0.445793 17 6 0 -3.407586 -0.220053 -1.795906 18 6 0 2.655852 -0.935381 1.065370 19 6 0 -5.260859 -0.963142 0.138704 20 6 0 -4.734914 -0.405273 -2.157407 21 6 0 -3.278542 2.424609 1.443614 22 6 0 2.396175 -1.184079 2.385803 23 6 0 -5.638406 -0.773933 -1.178595 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967387 3.596912 -0.254060 26 6 0 5.120588 -0.540806 1.252536 27 6 0 4.028769 -0.250225 -0.875017 28 6 0 6.331269 -0.193805 0.685543 29 6 0 5.234891 0.097453 -1.453341 30 6 0 6.394907 0.127986 -0.674322 31 6 0 7.643793 0.485078 -1.264959 32 1 0 -1.519391 -1.987158 1.024919 33 1 0 -0.332458 1.112521 1.137365 34 1 0 -1.699278 0.378659 1.995711 35 1 0 -0.097714 -2.051153 -1.674375 36 1 0 -1.754217 -2.608793 -1.389363 37 1 0 -0.395101 -3.448636 -0.632382 38 1 0 -1.020615 1.253141 -1.304488 39 1 0 -2.679145 0.062794 -2.540890 40 1 0 -5.972220 -1.247800 0.898241 41 1 0 -5.068750 -0.268262 -3.174899 42 1 0 -3.646952 1.972268 2.349080 43 1 0 3.070681 -1.162189 3.224200 44 1 0 -3.088487 4.355629 -1.008811 45 1 0 5.089030 -0.794174 2.302659 46 1 0 3.126084 -0.275585 -1.466778 47 1 0 7.228950 -0.172724 1.286094 48 1 0 5.285583 0.346206 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942351 3.366748 6.041701 2.975199 0.000000 6 N 2.557714 5.334866 8.665459 3.075111 4.852488 7 N 5.854592 4.486237 6.287089 2.842120 1.350110 8 N 7.009119 4.506517 5.881886 4.799372 2.183729 9 N 9.329629 12.816791 15.680976 9.467092 11.204487 10 C 3.788366 2.866476 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156429 7.804038 2.978351 4.288660 16 C 5.208521 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310850 5.658339 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786252 3.394201 5.781254 4.212379 1.339189 22 C 1.710787 5.992986 10.103443 5.031237 5.788249 23 C 7.460361 3.584035 1.339761 4.976880 4.848880 24 C 3.972098 7.621286 11.064230 5.107898 6.655867 25 C 6.973551 4.993367 6.160705 4.057593 2.083716 26 C 4.694502 8.699799 12.364148 6.454758 7.741208 27 C 4.962211 8.051370 10.994284 4.856157 6.813901 28 C 6.065377 9.971510 13.457529 7.380580 8.789968 29 C 6.276753 9.409196 12.205204 6.025945 7.982355 30 C 6.749415 10.294700 13.389472 7.200005 8.901671 31 C 8.172471 11.682658 14.641529 8.428015 10.155212 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240591 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916344 2.506291 5.178961 36 H 4.821515 3.970782 5.429572 3.086543 5.112264 37 H 3.909499 4.675128 7.043737 3.828528 5.900426 38 H 5.132745 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328356 3.895428 40 H 6.936100 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647371 2.983569 5.846428 4.863023 2.123997 43 H 2.443171 6.796135 11.060209 6.060587 6.583550 44 H 7.927257 5.987040 6.570664 4.656490 3.121264 45 H 4.424297 8.665512 12.604127 6.933568 7.927361 46 H 4.889409 7.439640 10.073823 3.960945 6.203856 47 H 6.763424 10.822328 14.447701 8.406663 9.668271 48 H 7.096959 9.889589 12.319884 6.203437 8.333748 6 7 8 9 10 6 N 0.000000 7 N 5.198910 0.000000 8 N 7.022574 2.251759 0.000000 9 N 7.588298 10.907366 12.993704 0.000000 10 C 3.203596 2.955887 4.401570 10.335884 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571668 2.419928 3.593915 10.417841 1.543447 13 C 4.634497 3.282764 4.147013 11.753338 1.526402 14 C 2.980113 5.376521 6.881293 10.009058 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243044 12.870077 2.558148 17 C 5.433190 3.603214 4.520627 12.107332 2.540244 18 C 1.375602 6.059644 7.810433 6.845167 4.387777 19 C 6.825216 4.961065 4.703916 14.153523 3.846275 20 C 6.768041 4.570375 4.956960 13.451825 3.829383 21 C 6.077080 2.197288 1.320604 12.465351 3.520357 22 C 2.309027 6.450722 7.899287 7.753629 4.738975 23 C 7.344327 5.143726 5.022616 14.391886 4.310510 24 C 2.447714 6.828963 8.740600 5.378871 5.501702 25 C 6.504344 1.320374 1.351967 12.056184 4.057659 26 C 3.733666 7.964338 9.783077 4.820105 6.772575 27 C 2.818810 6.726049 8.820892 4.821162 5.583819 28 C 4.864074 8.859509 10.766885 3.501709 7.874919 29 C 4.200172 7.760622 9.897477 3.502326 6.874977 30 C 5.054678 8.771975 10.823352 2.586346 7.923597 31 C 6.447315 9.923496 12.000286 1.159432 9.242801 32 H 3.318514 4.918136 5.905810 10.903842 2.133095 33 H 3.009264 2.714334 4.196646 9.447837 2.149971 34 H 3.970100 3.295146 3.911263 11.019801 2.194021 35 H 2.724928 5.315168 7.083210 9.201422 2.808496 36 H 4.012183 5.451105 6.766319 10.954652 2.749904 37 H 3.220535 6.383692 7.831304 10.052213 3.485320 38 H 3.785390 2.023709 4.124758 9.701105 1.926957 39 H 5.190209 3.553066 4.895193 11.388031 2.706831 40 H 7.567105 5.763449 5.184502 15.004685 4.704684 41 H 7.498281 5.178857 5.597485 13.841092 4.699171 42 H 6.380116 3.221573 2.148081 13.023916 3.914672 43 H 3.348277 7.279883 8.623241 7.724594 5.746878 44 H 7.235140 2.096529 2.143890 12.302815 4.891477 45 H 4.094126 8.310549 9.963989 5.620195 7.047811 46 H 2.436318 6.033248 8.186639 5.638310 4.822890 47 H 5.827643 9.779009 11.618088 3.482617 8.843537 48 H 4.826863 7.952464 10.154458 3.483841 7.215641 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496033 24 C 4.918520 5.535102 6.990649 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638942 8.275039 6.577948 4.716044 27 C 5.190248 5.836543 7.009391 5.292784 4.106864 28 C 7.333149 7.781362 9.375352 7.636065 5.959615 29 C 6.548327 7.106709 8.274704 6.556258 5.488580 30 C 7.509682 7.990245 9.379751 7.630773 6.286759 31 C 8.881302 9.318958 10.677021 8.928601 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222335 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647362 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859406 3.756040 6.230385 5.513554 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334659 6.777500 8.535795 6.905185 4.843901 46 H 4.534673 5.273687 6.173917 4.508248 3.698185 47 H 8.271241 8.664140 10.352615 8.618347 6.853759 48 H 7.007783 7.566686 8.529090 6.864935 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408046 4.183943 6.830053 4.136331 4.805893 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884224 7.712984 1.466531 9.227948 9.081438 25 C 4.524543 4.140084 7.341893 5.119411 4.771202 26 C 9.088655 9.062319 2.503127 10.449566 10.429622 27 C 8.083590 7.493219 2.473752 9.371930 8.858370 28 C 10.279473 10.050054 3.768673 11.630492 11.427489 29 C 9.398905 8.655089 3.749946 10.668656 10.007270 30 C 10.423440 9.872586 4.258851 11.734924 11.240855 31 C 11.765847 11.086573 5.685745 13.061303 12.442732 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643209 4.234827 5.203656 35 H 4.563083 3.784568 4.041444 5.579345 4.944277 36 H 3.389068 2.933425 5.317399 4.164095 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891040 4.997437 4.156179 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695154 7.058872 4.013364 5.210066 43 H 7.541533 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653838 8.080498 5.858780 5.166834 45 H 9.207573 9.450943 2.733346 10.575039 10.795986 46 H 7.326643 6.542190 2.658613 8.566861 7.892343 47 H 11.205721 11.074153 4.641507 12.567282 12.451740 48 H 9.739362 8.740279 4.614599 10.950930 10.054593 21 22 23 24 25 21 C 0.000000 22 C 6.790638 0.000000 23 C 4.761892 8.799299 0.000000 24 C 7.886252 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205132 8.112648 0.000000 26 C 8.909297 3.020020 11.032711 1.398886 9.209011 27 C 8.119580 3.764359 9.686109 1.398585 8.008262 28 C 9.988955 4.399601 12.127848 2.417355 10.085504 29 C 9.289054 4.943648 10.911617 2.417915 8.997880 30 C 10.165418 5.203435 12.077598 2.792526 9.993128 31 C 11.419087 6.606939 13.342016 4.219440 11.104169 32 H 4.767977 4.222393 4.826352 5.677432 5.908834 33 H 3.239564 3.778678 6.088963 4.650580 3.879577 34 H 2.642877 4.400802 5.188586 5.927310 4.126346 35 H 6.314425 4.843175 5.707571 4.821367 6.492531 36 H 5.973647 5.788562 4.300937 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330650 7.509963 38 H 3.744681 5.588627 5.044688 5.591313 3.222823 39 H 4.670516 7.182332 3.363508 7.316372 4.219321 40 H 4.586930 8.499820 2.156208 9.956152 5.816189 41 H 5.638002 9.353354 2.136689 9.739548 5.280777 42 H 1.077129 6.817864 4.894078 8.228464 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730909 8.723078 1.077017 45 H 9.006374 2.722206 11.278184 2.156294 9.524931 46 H 7.535294 4.024986 8.783376 2.139035 7.321019 47 H 10.824894 5.058449 13.115068 3.397051 10.979413 48 H 9.656262 5.881783 11.060901 3.397835 9.150870 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699339 4.992700 6.805577 6.223944 7.036260 34 H 6.921582 6.437943 8.156834 7.749693 8.526884 35 H 6.170788 4.572765 7.095828 5.753437 6.921190 36 H 7.649781 6.266605 8.689793 7.495031 8.626092 37 H 6.513925 5.464370 7.587813 6.704143 7.674516 38 H 6.889920 5.285909 7.752682 6.363106 7.526822 39 H 8.694266 6.918760 9.574095 7.988488 9.264273 40 H 11.120960 10.205851 12.350384 11.529917 12.542391 41 H 11.113013 9.383743 12.036153 10.452871 11.739903 42 H 9.186278 8.616901 10.345246 9.841771 10.648064 43 H 2.911305 4.307342 4.244288 5.305648 5.283323 44 H 9.822305 8.478628 10.597169 9.359930 10.388436 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353767 3.321064 0.000000 34 H 9.896276 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972072 2.479232 4.892860 4.822441 1.768374 38 H 8.698474 4.021748 2.540862 3.480894 3.450641 39 H 10.410062 4.273445 4.487586 4.651953 3.447233 40 H 13.895255 4.515571 6.118432 4.701898 6.463246 41 H 12.877272 5.761165 6.552453 6.205406 5.490125 42 H 11.947968 4.685827 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901272 44 H 11.411775 6.843176 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863951 6.895714 6.655757 46 H 4.585742 5.542425 4.546417 5.975030 3.686273 47 H 2.666959 8.938336 7.671301 8.973340 8.122368 48 H 2.667270 8.012598 6.738341 8.308544 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987683 6.187951 5.968678 4.938585 0.000000 41 H 4.433097 6.198561 4.711741 2.494348 4.285583 42 H 6.208423 6.989267 4.556682 5.338028 4.228551 43 H 6.830613 5.666808 6.563653 8.233915 9.337637 44 H 7.101286 8.264537 3.740180 4.576380 6.584161 45 H 7.984604 6.762864 7.384495 9.194505 11.159275 46 H 5.409916 4.812818 4.422494 5.913451 9.450802 47 H 9.684513 8.516942 8.763534 10.624106 13.250551 48 H 7.715700 7.083216 6.482916 7.969857 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128281 0.000000 43 H 10.392204 7.464399 0.000000 44 H 5.476654 4.155445 9.289782 0.000000 45 H 11.552520 9.163664 2.249090 10.215581 0.000000 46 H 8.370964 8.092443 4.774350 7.763940 4.281442 47 H 13.082163 11.136255 4.693239 11.498786 2.449257 48 H 10.394258 10.294728 6.323541 9.403962 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258756948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860548054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 3109 587. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000714 -0.000003357 -0.000002000 2 9 0.000000382 -0.000003528 -0.000000919 3 9 0.000000218 -0.000000189 -0.000000672 4 8 -0.000000323 0.000001444 0.000000613 5 7 -0.000000773 -0.000001832 0.000003059 6 7 0.000000275 0.000000165 -0.000001463 7 7 -0.000000706 -0.000000238 0.000004002 8 7 -0.000001159 -0.000002464 0.000005396 9 7 -0.000000415 0.000005174 0.000000585 10 6 0.000000043 -0.000000284 0.000000036 11 6 0.000000472 -0.000000708 -0.000001907 12 6 -0.000000252 -0.000001911 0.000001329 13 6 0.000000081 -0.000000292 -0.000000136 14 6 0.000000718 0.000001050 -0.000003231 15 6 0.000000531 -0.000001015 -0.000001792 16 6 0.000000183 -0.000001884 -0.000000667 17 6 -0.000000073 0.000001355 0.000000079 18 6 0.000000280 -0.000000657 -0.000001346 19 6 0.000000384 -0.000001901 -0.000000783 20 6 -0.000000060 0.000001418 -0.000000099 21 6 -0.000000767 -0.000003018 0.000003660 22 6 0.000000476 -0.000002463 -0.000001561 23 6 0.000000068 -0.000000249 -0.000000511 24 6 0.000000255 0.000000629 -0.000000917 25 6 -0.000001237 -0.000000698 0.000005178 26 6 0.000000235 -0.000000041 -0.000000909 27 6 -0.000000009 0.000002504 -0.000000568 28 6 0.000000076 0.000001113 -0.000000502 29 6 -0.000000188 0.000003679 -0.000000127 30 6 -0.000000118 0.000003010 -0.000000213 31 6 -0.000000268 0.000004261 0.000000276 32 1 0.000000719 -0.000001930 -0.000002488 33 1 -0.000000326 -0.000001666 0.000001687 34 1 0.000000002 -0.000003274 0.000000722 35 1 0.000000506 0.000002240 -0.000002650 36 1 0.000000729 0.000001332 -0.000003304 37 1 0.000001041 0.000000739 -0.000004555 38 1 -0.000000517 0.000001453 0.000001914 39 1 -0.000000206 0.000002626 0.000000394 40 1 0.000000442 -0.000003181 -0.000001167 41 1 -0.000000170 0.000002701 0.000000108 42 1 -0.000000459 -0.000004366 0.000002994 43 1 0.000000559 -0.000003424 -0.000001676 44 1 -0.000001524 0.000000417 0.000006274 45 1 0.000000393 -0.000001480 -0.000001329 46 1 -0.000000039 0.000003012 -0.000000454 47 1 0.000000124 0.000000597 -0.000000596 48 1 -0.000000319 0.000005129 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000040 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= -4.64D-11 DEPred=-1.20D-11 R= 3.86D+00 Trust test= 3.86D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.72326967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 -0.00000 0.00000 -0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A63 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 -0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 -0.00000 0.00000 0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A71 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 0.00000 0.00000 2.10858 A73 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A74 2.10158 0.00000 0.00000 -0.00000 -0.00000 2.10158 A75 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A76 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A77 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0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.560948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570494 2.601824 2 9 0 -3.556458 -0.945763 1.733655 3 9 0 -6.924671 -0.955660 -1.506396 4 8 0 -0.782367 0.315557 -1.214377 5 7 0 -2.183199 1.986169 0.810106 6 7 0 1.563179 -1.044154 0.236813 7 7 0 -1.974629 2.727574 -0.298774 8 7 0 -3.796992 3.457327 0.804346 9 7 0 8.658711 0.774850 -1.744837 10 6 0 -1.502786 -0.184657 -0.115626 11 6 0 -0.864154 -1.546696 0.272601 12 6 0 -1.375824 0.813213 1.055000 13 6 0 -2.968340 -0.395536 -0.486548 14 6 0 -0.773669 -2.474241 -0.935798 15 6 0 0.491475 -1.365338 0.888591 16 6 0 -3.929330 -0.768460 0.445784 17 6 0 -3.407582 -0.220031 -1.795905 18 6 0 2.655858 -0.935368 1.065365 19 6 0 -5.260856 -0.963161 0.138687 20 6 0 -4.734907 -0.405255 -2.157415 21 6 0 -3.278579 2.424586 1.443634 22 6 0 2.396179 -1.184051 2.385801 23 6 0 -5.638400 -0.773937 -1.178611 24 6 0 3.952389 -0.572936 0.483674 25 6 0 -2.967422 3.596912 -0.254023 26 6 0 5.120587 -0.540749 1.252544 27 6 0 4.028794 -0.250297 -0.875041 28 6 0 6.331272 -0.193766 0.685549 29 6 0 5.234920 0.097363 -1.453367 30 6 0 6.394925 0.127951 -0.674334 31 6 0 7.643815 0.485025 -1.264973 32 1 0 -1.519382 -1.987155 1.024911 33 1 0 -0.332477 1.112532 1.137392 34 1 0 -1.699295 0.378648 1.995724 35 1 0 -0.097707 -2.051117 -1.674385 36 1 0 -1.754207 -2.608769 -1.389376 37 1 0 -0.395085 -3.448611 -0.632404 38 1 0 -1.020622 1.253172 -1.304461 39 1 0 -2.679141 0.062833 -2.540883 40 1 0 -5.972219 -1.247835 0.898217 41 1 0 -5.068740 -0.268233 -3.174906 42 1 0 -3.646993 1.972231 2.349092 43 1 0 3.070683 -1.162158 3.224198 44 1 0 -3.088524 4.355635 -1.008768 45 1 0 5.089017 -0.794056 2.302681 46 1 0 3.126118 -0.275700 -1.466813 47 1 0 7.228943 -0.172640 1.286111 48 1 0 5.285623 0.346059 -2.503501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522097 4.239977 6.279265 0.000000 5 N 4.942333 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334876 8.665461 3.075118 4.852511 7 N 5.854571 4.486241 6.287088 2.842120 1.350110 8 N 7.009102 4.506515 5.881868 4.799368 2.183729 9 N 9.329629 12.816816 15.680986 9.467117 11.204554 10 C 3.788355 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544993 2.882662 6.362340 2.397900 1.444871 13 C 4.969666 2.361766 4.123880 2.411195 2.823168 14 C 3.953965 4.148029 6.361329 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627358 18 C 2.533882 6.248167 9.919723 4.310850 5.658357 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786238 3.394199 5.781240 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031228 5.788247 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621302 11.064235 5.107907 6.655900 25 C 6.973531 4.993368 6.160695 4.057590 2.083716 26 C 4.694501 8.699806 12.364147 6.454752 7.741211 27 C 4.962213 8.051399 10.994296 4.856194 6.813982 28 C 6.065377 9.971521 13.457530 7.380582 8.789985 29 C 6.276755 9.409227 12.205217 6.025983 7.982442 30 C 6.749416 10.294722 13.389480 7.200025 8.901726 31 C 8.172471 11.682682 14.641538 8.428038 10.155274 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240568 3.871197 7.397571 2.523567 2.072565 34 H 3.183486 2.296040 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916335 2.506294 5.178962 36 H 4.821522 3.970771 5.429564 3.086547 5.112260 37 H 3.909516 4.675122 7.043732 3.828529 5.900425 38 H 5.132726 4.527244 6.306942 0.971598 2.521956 39 H 6.389899 4.478686 4.486872 2.328355 3.895421 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411931 42 H 5.647360 2.983563 5.846410 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060576 6.583546 44 H 7.927236 5.987042 6.570655 4.656486 3.121263 45 H 4.424296 8.665509 12.604122 6.933548 7.927330 46 H 4.889413 7.439678 10.073841 3.961006 6.203970 47 H 6.763422 10.822334 14.447700 8.406657 9.668270 48 H 7.096962 9.889626 12.319902 6.203490 8.333862 6 7 8 9 10 6 N 0.000000 7 N 5.198930 0.000000 8 N 7.022596 2.251759 0.000000 9 N 7.588299 10.907436 12.993789 0.000000 10 C 3.203606 2.955887 4.401566 10.335909 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571691 2.419927 3.593915 10.417891 1.543447 13 C 4.634503 3.282763 4.147002 11.753357 1.526402 14 C 2.980104 5.376521 6.881285 10.009042 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525775 16 C 5.503392 4.073999 4.243036 12.870097 2.558148 17 C 5.433193 3.603211 4.520609 12.107346 2.540244 18 C 1.375602 6.059656 7.810453 6.845168 4.387782 19 C 6.825221 4.961067 4.703904 14.153540 3.846275 20 C 6.768043 4.570372 4.956940 13.451836 3.829383 21 C 6.077104 2.197288 1.320604 12.465427 3.520353 22 C 2.309027 6.450714 7.899288 7.753629 4.738971 23 C 7.344330 5.143725 5.022599 14.391898 4.310510 24 C 2.447715 6.828992 8.740638 5.378871 5.501714 25 C 6.504364 1.320374 1.351967 12.056265 4.057656 26 C 3.733668 7.964334 9.783083 4.820105 6.772574 27 C 2.818810 6.726135 8.820984 4.821161 5.583852 28 C 4.864076 8.859521 10.766908 3.501709 7.874924 29 C 4.200173 7.760714 9.897578 3.502326 6.875010 30 C 5.054680 8.772030 10.823419 2.586346 7.923618 31 C 6.447316 9.923560 12.000364 1.159432 9.242824 32 H 3.318513 4.918136 5.905806 10.903841 2.133096 33 H 3.009294 2.714332 4.196647 9.447896 2.149972 34 H 3.970122 3.295145 3.911263 11.019849 2.194021 35 H 2.724921 5.315169 7.083204 9.201407 2.808496 36 H 4.012176 5.451106 6.766307 10.954637 2.749904 37 H 3.220520 6.383692 7.831297 10.052181 3.485320 38 H 3.785401 2.023709 4.124755 9.701145 1.926958 39 H 5.190211 3.553060 4.895175 11.388043 2.706831 40 H 7.567110 5.763452 5.184493 15.004702 4.704684 41 H 7.498281 5.178852 5.597463 13.841099 4.699171 42 H 6.380140 3.221573 2.148080 13.023990 3.914667 43 H 3.348277 7.279871 8.623241 7.724595 5.746873 44 H 7.235159 2.096529 2.143890 12.302900 4.891474 45 H 4.094129 8.310508 9.963957 5.620194 7.047797 46 H 2.436317 6.033373 8.186764 5.638310 4.822940 47 H 5.827645 9.779001 11.618090 3.482617 8.843535 48 H 4.826863 7.952591 10.154593 3.483841 7.215685 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056047 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844042 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870410 18 C 3.659602 4.394554 5.859305 4.258455 2.213747 19 C 4.437278 4.369051 2.443102 4.855176 5.814931 20 C 4.710689 4.804967 2.431594 4.632976 6.124948 21 C 4.792896 2.523497 3.431464 5.994562 5.374468 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159032 6.496034 24 C 4.918521 5.535131 6.990657 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155766 26 C 6.147304 6.638945 8.275039 6.577954 4.716045 27 C 5.190248 5.836609 7.009416 5.292756 4.106865 28 C 7.333151 7.781377 9.375356 7.636066 5.959616 29 C 6.548328 7.106777 8.274730 6.556230 5.488581 30 C 7.509684 7.990289 9.379767 7.630760 6.286761 31 C 8.881304 9.319006 10.677039 8.928585 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011097 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555821 4.884032 40 H 5.154905 5.039776 3.415740 5.647354 6.464769 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756028 6.230377 5.513560 43 H 4.933836 5.327189 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781295 7.211870 7.010413 45 H 6.334662 6.777477 8.535785 6.905204 4.843904 46 H 4.534673 5.273779 6.173953 4.508203 3.698186 47 H 8.271243 8.664141 10.352613 8.618355 6.853760 48 H 7.007783 7.566772 8.529125 6.864896 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183928 6.830075 4.136320 4.805876 22 C 6.629362 7.218008 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884234 7.712988 1.466531 9.227956 9.081442 25 C 4.524540 4.140071 7.341909 5.119406 4.771189 26 C 9.088658 9.062316 2.503128 10.449568 10.429619 27 C 8.083614 7.493237 2.473752 9.371949 8.858384 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398930 8.655109 3.749947 10.668677 10.007285 30 C 10.423457 9.872596 4.258852 11.734938 11.240863 31 C 11.765866 11.086585 5.685746 13.061319 12.442742 32 H 2.761966 3.826883 4.305870 3.979019 4.792620 33 H 4.117499 4.453788 3.623428 5.440114 5.704456 34 H 2.948088 4.201561 4.643228 4.234827 5.203653 35 H 4.563076 3.784563 4.041441 5.579336 4.944270 36 H 3.389058 2.933425 5.317396 4.164084 3.785490 37 H 4.564711 4.566465 4.301983 5.517951 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348683 4.695138 7.058896 4.013349 5.210048 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653826 8.080511 5.858777 5.166821 45 H 9.207568 9.450932 2.733346 10.575034 10.795977 46 H 7.326676 6.542219 2.658615 8.566888 7.892366 47 H 11.205722 11.074148 4.641507 12.567283 12.451735 48 H 9.739394 8.740307 4.614599 10.950957 10.054615 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761878 8.799300 0.000000 24 C 7.886290 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205123 8.112682 0.000000 26 C 8.909305 3.020018 11.032710 1.398887 9.209010 27 C 8.119665 3.764361 9.686125 1.398585 8.008353 28 C 9.988979 4.399600 12.127850 2.417356 10.085521 29 C 9.289146 4.943650 10.911633 2.417915 8.997982 30 C 10.165481 5.203435 12.077608 2.792527 9.993192 31 C 11.419157 6.606939 13.342027 4.219440 11.104243 32 H 4.767973 4.222394 4.826357 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650616 3.879576 34 H 2.642878 4.400806 5.188584 5.927338 4.126345 35 H 6.314421 4.843178 5.707562 4.821359 6.492528 36 H 5.973636 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693500 5.911394 5.330634 7.509958 38 H 3.744678 5.588615 5.044689 5.591327 3.222820 39 H 4.670501 7.182325 3.363508 7.316374 4.219306 40 H 4.586922 8.499827 2.156208 9.956162 5.816187 41 H 5.637984 9.353351 2.136689 9.739549 5.280761 42 H 1.077129 6.817872 4.894061 8.228503 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438334 44 H 3.127194 8.502539 5.730900 8.723110 1.077017 45 H 9.006347 2.722202 11.278178 2.156294 9.524891 46 H 7.535409 4.024990 8.783398 2.139035 7.321148 47 H 10.824899 5.058447 13.115066 3.397051 10.979408 48 H 9.656383 5.881785 11.060923 3.397835 9.151009 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490505 8.366442 33 H 5.699343 4.992783 6.805595 6.224027 7.036312 34 H 6.921589 6.438002 8.156851 7.749754 8.526925 35 H 6.170795 4.572736 7.095830 5.753409 6.921178 36 H 7.649787 6.266581 8.689794 7.495007 8.626081 37 H 6.513933 5.464320 7.587812 6.704093 7.674489 38 H 6.889911 5.285965 7.752684 6.363165 7.526853 39 H 8.694259 6.918777 9.574092 7.988506 9.264281 40 H 11.120965 10.205870 12.350391 11.529937 12.542406 41 H 11.113008 9.383753 12.036150 10.452882 11.739907 42 H 9.186291 8.616981 10.345273 9.841859 10.648125 43 H 2.911301 4.307345 4.244286 5.305650 5.283324 44 H 9.822301 8.478721 10.597184 9.360035 10.388501 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353823 3.321063 0.000000 34 H 9.896321 2.563567 1.772995 0.000000 35 H 8.156641 3.051466 4.239090 4.683860 0.000000 36 H 9.894941 2.504062 4.717410 4.515150 1.770931 37 H 8.972042 2.479231 4.892865 4.822441 1.768374 38 H 8.698510 4.021748 2.540861 3.480893 3.450643 39 H 10.410072 4.273450 4.487583 4.651950 3.447231 40 H 13.895272 4.515574 6.118433 4.701898 6.463237 41 H 12.877278 5.761171 6.552451 6.205403 5.490119 42 H 11.948037 4.685822 3.632259 2.541240 6.706200 43 H 6.616601 5.156179 4.594614 5.161001 5.901275 44 H 11.411852 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835723 5.863922 6.895697 6.655776 46 H 4.585742 5.542421 4.546532 5.975110 3.686222 47 H 2.666959 8.938338 7.671302 8.973345 8.122377 48 H 2.667270 8.012595 6.738445 8.308621 5.950977 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987670 6.187944 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208409 6.989259 4.556678 5.338013 4.228538 43 H 6.830616 5.666815 6.563639 8.233907 9.337644 44 H 7.101280 8.264533 3.740178 4.576365 6.584159 45 H 7.984622 6.762895 7.384464 9.194490 11.159273 46 H 5.409878 4.812740 4.422585 5.913481 9.450828 47 H 9.684521 8.516953 8.763523 10.624098 13.250554 48 H 7.715665 7.083147 6.482999 7.969886 11.868075 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.392201 7.464407 0.000000 44 H 5.476638 4.155445 9.289772 0.000000 45 H 11.552509 9.163644 2.249081 10.215537 0.000000 46 H 8.370981 8.092549 4.774355 7.764074 4.281443 47 H 13.082157 11.136264 4.693235 11.498777 2.449256 48 H 10.394276 10.294840 6.323545 9.404110 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898408 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9251253485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8853044500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2238 2117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 806 237. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000603 -0.000003287 -0.000002154 2 9 0.000000418 -0.000003550 -0.000000893 3 9 0.000000117 -0.000000203 -0.000000701 4 8 -0.000000104 0.000001369 0.000000634 5 7 -0.000000464 -0.000001808 0.000002958 6 7 0.000000381 0.000000196 -0.000001337 7 7 -0.000001204 -0.000000239 0.000004028 8 7 -0.000001055 -0.000002204 0.000004861 9 7 -0.000000400 0.000005239 0.000000594 10 6 -0.000000018 -0.000000394 -0.000000047 11 6 0.000000515 -0.000000610 -0.000001949 12 6 -0.000000188 -0.000001887 0.000001374 13 6 0.000000044 -0.000000316 -0.000000275 14 6 0.000000695 0.000001006 -0.000003160 15 6 0.000000406 -0.000001116 -0.000001731 16 6 0.000000333 -0.000001901 -0.000000613 17 6 -0.000000098 0.000001337 0.000000080 18 6 0.000000423 -0.000000531 -0.000001321 19 6 0.000000177 -0.000001917 -0.000000844 20 6 -0.000000042 0.000001401 -0.000000070 21 6 -0.000000656 -0.000003094 0.000003722 22 6 0.000000574 -0.000002526 -0.000001747 23 6 0.000000219 -0.000000197 -0.000000544 24 6 0.000000119 0.000000613 -0.000000936 25 6 -0.000001188 -0.000000543 0.000005380 26 6 0.000000225 -0.000000063 -0.000001024 27 6 -0.000000022 0.000002504 -0.000000393 28 6 0.000000076 0.000001125 -0.000000652 29 6 -0.000000137 0.000003705 -0.000000068 30 6 -0.000000119 0.000002995 -0.000000056 31 6 -0.000000291 0.000004176 0.000000248 32 1 0.000000650 -0.000001874 -0.000002465 33 1 -0.000000304 -0.000001678 0.000001680 34 1 -0.000000032 -0.000003305 0.000000834 35 1 0.000000527 0.000002278 -0.000002681 36 1 0.000000710 0.000001323 -0.000003324 37 1 0.000001052 0.000000727 -0.000004567 38 1 -0.000000549 0.000001449 0.000001936 39 1 -0.000000262 0.000002582 0.000000432 40 1 0.000000431 -0.000003178 -0.000001135 41 1 -0.000000167 0.000002690 0.000000149 42 1 -0.000000569 -0.000004457 0.000003210 43 1 0.000000588 -0.000003419 -0.000001668 44 1 -0.000001522 0.000000326 0.000006374 45 1 0.000000382 -0.000001523 -0.000001289 46 1 -0.000000055 0.000003035 -0.000000470 47 1 0.000000105 0.000000581 -0.000000620 48 1 -0.000000324 0.000005166 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006374 RMS 0.000001891 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 0.000000043 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 3.09D-11 DEPred=-1.56D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.92223575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 -0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 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0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000043 0.000004 NO Predicted change in Energy=-1.538433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570527 2.601825 2 9 0 -3.556453 -0.945738 1.733665 3 9 0 -6.924680 -0.955650 -1.506372 4 8 0 -0.782365 0.315525 -1.214394 5 7 0 -2.183173 1.986171 0.810079 6 7 0 1.563171 -1.044161 0.236819 7 7 0 -1.974606 2.727561 -0.298811 8 7 0 -3.796947 3.457350 0.804320 9 7 0 8.658685 0.774920 -1.744821 10 6 0 -1.502783 -0.184671 -0.115634 11 6 0 -0.864160 -1.546711 0.272605 12 6 0 -1.375807 0.813210 1.054980 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773679 -2.474267 -0.935785 15 6 0 0.491470 -1.365355 0.888595 16 6 0 -3.929329 -0.768447 0.445793 17 6 0 -3.407586 -0.220053 -1.795906 18 6 0 2.655852 -0.935382 1.065370 19 6 0 -5.260859 -0.963142 0.138704 20 6 0 -4.734915 -0.405272 -2.157407 21 6 0 -3.278541 2.424610 1.443614 22 6 0 2.396175 -1.184080 2.385803 23 6 0 -5.638407 -0.773933 -1.178595 24 6 0 3.952379 -0.572936 0.483681 25 6 0 -2.967386 3.596913 -0.254059 26 6 0 5.120588 -0.540804 1.252536 27 6 0 4.028770 -0.250226 -0.875018 28 6 0 6.331269 -0.193803 0.685544 29 6 0 5.234891 0.097452 -1.453341 30 6 0 6.394907 0.127986 -0.674322 31 6 0 7.643793 0.485079 -1.264959 32 1 0 -1.519391 -1.987159 1.024918 33 1 0 -0.332457 1.112520 1.137364 34 1 0 -1.699278 0.378658 1.995711 35 1 0 -0.097714 -2.051153 -1.674375 36 1 0 -1.754218 -2.608793 -1.389364 37 1 0 -0.395102 -3.448637 -0.632382 38 1 0 -1.020615 1.253141 -1.304488 39 1 0 -2.679146 0.062794 -2.540891 40 1 0 -5.972220 -1.247800 0.898242 41 1 0 -5.068750 -0.268262 -3.174899 42 1 0 -3.646951 1.972269 2.349080 43 1 0 3.070681 -1.162190 3.224200 44 1 0 -3.088486 4.355629 -1.008811 45 1 0 5.089029 -0.794171 2.302660 46 1 0 3.126085 -0.275588 -1.466779 47 1 0 7.228949 -0.172721 1.286095 48 1 0 5.285584 0.346204 -2.503463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522111 4.239976 6.279265 0.000000 5 N 4.942351 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075111 4.852487 7 N 5.854592 4.486237 6.287089 2.842120 1.350110 8 N 7.009118 4.506518 5.881886 4.799372 2.183729 9 N 9.329629 12.816790 15.680976 9.467092 11.204487 10 C 3.788365 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545010 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953956 4.148035 6.361335 2.803683 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248156 9.919721 4.310850 5.658339 19 C 6.518451 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126920 4.586541 21 C 5.786252 3.394202 5.781255 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031237 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621286 11.064230 5.107898 6.655866 25 C 6.973551 4.993368 6.160706 4.057594 2.083716 26 C 4.694502 8.699798 12.364148 6.454757 7.741207 27 C 4.962211 8.051370 10.994285 4.856158 6.813901 28 C 6.065377 9.971509 13.457529 7.380580 8.789966 29 C 6.276753 9.409196 12.205204 6.025946 7.982355 30 C 6.749415 10.294699 13.389472 7.200005 8.901670 31 C 8.172471 11.682657 14.641530 8.428015 10.155211 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240591 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384611 4.979915 6.916344 2.506291 5.178961 36 H 4.821515 3.970782 5.429572 3.086543 5.112264 37 H 3.909499 4.675128 7.043738 3.828527 5.900426 38 H 5.132745 4.527242 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647371 2.983570 5.846429 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060587 6.583550 44 H 7.927257 5.987041 6.570665 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933568 7.927359 46 H 4.889409 7.439640 10.073824 3.960946 6.203857 47 H 6.763424 10.822327 14.447701 8.406663 9.668269 48 H 7.096959 9.889589 12.319885 6.203438 8.333749 6 7 8 9 10 6 N 0.000000 7 N 5.198909 0.000000 8 N 7.022573 2.251759 0.000000 9 N 7.588298 10.907366 12.993703 0.000000 10 C 3.203596 2.955887 4.401571 10.335884 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571668 2.419928 3.593915 10.417840 1.543447 13 C 4.634497 3.282764 4.147014 11.753338 1.526402 14 C 2.980113 5.376520 6.881293 10.009058 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243045 12.870077 2.558148 17 C 5.433190 3.603214 4.520627 12.107332 2.540244 18 C 1.375602 6.059643 7.810432 6.845167 4.387776 19 C 6.825216 4.961065 4.703917 14.153523 3.846275 20 C 6.768042 4.570375 4.956961 13.451825 3.829383 21 C 6.077080 2.197288 1.320604 12.465350 3.520357 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022617 14.391886 4.310510 24 C 2.447714 6.828962 8.740599 5.378871 5.501702 25 C 6.504343 1.320374 1.351967 12.056183 4.057660 26 C 3.733666 7.964337 9.783075 4.820105 6.772574 27 C 2.818810 6.726050 8.820892 4.821162 5.583819 28 C 4.864074 8.859507 10.766883 3.501709 7.874918 29 C 4.200172 7.760622 9.897477 3.502326 6.874977 30 C 5.054678 8.771974 10.823351 2.586346 7.923597 31 C 6.447315 9.923495 12.000285 1.159432 9.242801 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009263 2.714334 4.196646 9.447836 2.149971 34 H 3.970100 3.295146 3.911263 11.019800 2.194021 35 H 2.724929 5.315168 7.083210 9.201423 2.808496 36 H 4.012183 5.451106 6.766320 10.954652 2.749904 37 H 3.220535 6.383692 7.831304 10.052214 3.485320 38 H 3.785390 2.023709 4.124758 9.701105 1.926957 39 H 5.190210 3.553066 4.895194 11.388032 2.706832 40 H 7.567105 5.763449 5.184503 15.004685 4.704684 41 H 7.498281 5.178857 5.597486 13.841092 4.699171 42 H 6.380115 3.221573 2.148081 13.023914 3.914673 43 H 3.348277 7.279882 8.623241 7.724594 5.746878 44 H 7.235140 2.096529 2.143890 12.302814 4.891477 45 H 4.094126 8.310547 9.963986 5.620195 7.047810 46 H 2.436318 6.033249 8.186640 5.638310 4.822891 47 H 5.827643 9.779007 11.618085 3.482617 8.843536 48 H 4.826863 7.952465 10.154458 3.483841 7.215641 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874118 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482838 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394537 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855183 5.814929 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431474 5.994569 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159037 6.496033 24 C 4.918520 5.535102 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491249 6.155765 26 C 6.147302 6.638940 8.275039 6.577949 4.716044 27 C 5.190248 5.836543 7.009392 5.292784 4.106864 28 C 7.333149 7.781361 9.375352 7.636066 5.959615 29 C 6.548327 7.106709 8.274704 6.556258 5.488580 30 C 7.509682 7.990245 9.379751 7.630774 6.286759 31 C 8.881303 9.318958 10.677021 8.928601 7.695299 32 H 1.090549 2.804208 2.630062 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011090 35 H 2.152355 4.157822 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859406 3.756040 6.230386 5.513554 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781300 7.211875 7.010413 45 H 6.334659 6.777499 8.535794 6.905186 4.843901 46 H 4.534673 5.273687 6.173917 4.508248 3.698185 47 H 8.271241 8.664139 10.352614 8.618348 6.853759 48 H 7.007783 7.566686 8.529091 6.864935 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616370 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183943 6.830053 4.136331 4.805893 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227948 9.081439 25 C 4.524544 4.140084 7.341893 5.119412 4.771203 26 C 9.088655 9.062319 2.503127 10.449565 10.429622 27 C 8.083590 7.493219 2.473752 9.371930 8.858370 28 C 10.279473 10.050054 3.768673 11.630491 11.427489 29 C 9.398905 8.655089 3.749946 10.668656 10.007271 30 C 10.423439 9.872586 4.258851 11.734924 11.240855 31 C 11.765847 11.086573 5.685745 13.061303 12.442732 32 H 2.761964 3.826877 4.305871 3.979016 4.792614 33 H 4.117499 4.453790 3.623407 5.440114 5.704458 34 H 2.948088 4.201563 4.643209 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389068 2.933425 5.317400 4.164095 3.785492 37 H 4.564717 4.566465 4.301991 5.517957 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516415 3.859794 2.142973 40 H 2.146600 3.859020 8.635344 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348695 4.695155 7.058871 4.013365 5.210067 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653838 8.080497 5.858781 5.166835 45 H 9.207573 9.450943 2.733346 10.575038 10.795986 46 H 7.326643 6.542191 2.658613 8.566862 7.892344 47 H 11.205720 11.074152 4.641507 12.567282 12.451740 48 H 9.739362 8.740280 4.614599 10.950930 10.054594 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761893 8.799299 0.000000 24 C 7.886251 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112647 0.000000 26 C 8.909295 3.020020 11.032711 1.398886 9.209009 27 C 8.119580 3.764359 9.686110 1.398585 8.008262 28 C 9.988953 4.399601 12.127848 2.417355 10.085502 29 C 9.289054 4.943648 10.911617 2.417915 8.997880 30 C 10.165417 5.203435 12.077598 2.792526 9.993127 31 C 11.419086 6.606939 13.342016 4.219440 11.104168 32 H 4.767978 4.222393 4.826352 5.677432 5.908834 33 H 3.239564 3.778678 6.088963 4.650579 3.879577 34 H 2.642877 4.400802 5.188586 5.927309 4.126346 35 H 6.314425 4.843175 5.707571 4.821367 6.492531 36 H 5.973648 5.788563 4.300937 6.341786 6.424288 37 H 6.864328 4.693494 5.911399 5.330650 7.509963 38 H 3.744681 5.588627 5.044688 5.591312 3.222823 39 H 4.670516 7.182332 3.363508 7.316372 4.219321 40 H 4.586930 8.499820 2.156208 9.956152 5.816190 41 H 5.638002 9.353354 2.136689 9.739548 5.280777 42 H 1.077129 6.817863 4.894079 8.228463 3.142867 43 H 7.506546 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730909 8.723077 1.077017 45 H 9.006372 2.722205 11.278183 2.156294 9.524928 46 H 7.535295 4.024986 8.783376 2.139035 7.321020 47 H 10.824891 5.058449 13.115067 3.397051 10.979411 48 H 9.656263 5.881783 11.060901 3.397835 9.150871 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699337 4.992700 6.805576 6.223944 7.036259 34 H 6.921581 6.437943 8.156833 7.749692 8.526883 35 H 6.170789 4.572765 7.095829 5.753437 6.921191 36 H 7.649782 6.266605 8.689793 7.495031 8.626093 37 H 6.513926 5.464370 7.587814 6.704143 7.674516 38 H 6.889919 5.285910 7.752681 6.363107 7.526821 39 H 8.694266 6.918760 9.574095 7.988488 9.264273 40 H 11.120960 10.205851 12.350384 11.529917 12.542391 41 H 11.113013 9.383744 12.036153 10.452872 11.739903 42 H 9.186276 8.616901 10.345245 9.841771 10.648063 43 H 2.911305 4.307342 4.244288 5.305648 5.283323 44 H 9.822303 8.478628 10.597167 9.359930 10.388435 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353766 3.321064 0.000000 34 H 9.896275 2.563569 1.772995 0.000000 35 H 8.156655 3.051466 4.239082 4.683858 0.000000 36 H 9.894954 2.504063 4.717407 4.515154 1.770931 37 H 8.972073 2.479232 4.892860 4.822441 1.768374 38 H 8.698474 4.021747 2.540862 3.480894 3.450641 39 H 10.410062 4.273445 4.487586 4.651953 3.447233 40 H 13.895255 4.515571 6.118432 4.701898 6.463247 41 H 12.877272 5.761165 6.552453 6.205406 5.490125 42 H 11.947967 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594620 5.160998 5.901273 44 H 11.411774 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863949 6.895713 6.655758 46 H 4.585742 5.542425 4.546418 5.975031 3.686273 47 H 2.666959 8.938336 7.671299 8.973338 8.122369 48 H 2.667270 8.012598 6.738342 8.308544 5.951017 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052685 4.603195 2.386701 0.000000 40 H 4.987683 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208424 6.989267 4.556682 5.338029 4.228552 43 H 6.830613 5.666808 6.563653 8.233915 9.337637 44 H 7.101286 8.264537 3.740180 4.576380 6.584161 45 H 7.984605 6.762865 7.384494 9.194504 11.159274 46 H 5.409916 4.812817 4.422495 5.913452 9.450802 47 H 9.684514 8.516943 8.763533 10.624106 13.250550 48 H 7.715700 7.083215 6.482917 7.969858 11.868049 41 42 43 44 45 41 H 0.000000 42 H 6.128281 0.000000 43 H 10.392204 7.464398 0.000000 44 H 5.476655 4.155445 9.289782 0.000000 45 H 11.552520 9.163661 2.249090 10.215578 0.000000 46 H 8.370964 8.092444 4.774350 7.763942 4.281442 47 H 13.082163 11.136252 4.693239 11.498783 2.449257 48 H 10.394259 10.294729 6.323541 9.403963 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898396 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9258775765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8860566876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1281. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 236. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000722 -0.000003368 -0.000001982 2 9 0.000000380 -0.000003523 -0.000000929 3 9 0.000000228 -0.000000187 -0.000000669 4 8 -0.000000334 0.000001440 0.000000609 5 7 -0.000000807 -0.000001834 0.000003081 6 7 0.000000269 0.000000164 -0.000001478 7 7 -0.000000660 -0.000000229 0.000003997 8 7 -0.000001140 -0.000002490 0.000005441 9 7 -0.000000416 0.000005172 0.000000585 10 6 0.000000055 -0.000000277 0.000000032 11 6 0.000000469 -0.000000715 -0.000001901 12 6 -0.000000258 -0.000001911 0.000001323 13 6 0.000000082 -0.000000293 -0.000000113 14 6 0.000000720 0.000001050 -0.000003235 15 6 0.000000546 -0.000001001 -0.000001795 16 6 0.000000161 -0.000001889 -0.000000664 17 6 -0.000000071 0.000001358 0.000000073 18 6 0.000000260 -0.000000669 -0.000001349 19 6 0.000000408 -0.000001896 -0.000000783 20 6 -0.000000069 0.000001418 -0.000000103 21 6 -0.000000786 -0.000003007 0.000003651 22 6 0.000000462 -0.000002457 -0.000001547 23 6 0.000000057 -0.000000255 -0.000000498 24 6 0.000000259 0.000000630 -0.000000923 25 6 -0.000001265 -0.000000708 0.000005158 26 6 0.000000248 -0.000000039 -0.000000899 27 6 0.000000001 0.000002510 -0.000000590 28 6 0.000000082 0.000001118 -0.000000512 29 6 -0.000000181 0.000003678 -0.000000119 30 6 -0.000000122 0.000003011 -0.000000222 31 6 -0.000000283 0.000004258 0.000000286 32 1 0.000000722 -0.000001932 -0.000002490 33 1 -0.000000322 -0.000001665 0.000001688 34 1 0.000000001 -0.000003274 0.000000718 35 1 0.000000507 0.000002239 -0.000002651 36 1 0.000000728 0.000001333 -0.000003303 37 1 0.000001040 0.000000740 -0.000004553 38 1 -0.000000518 0.000001455 0.000001914 39 1 -0.000000198 0.000002630 0.000000388 40 1 0.000000445 -0.000003180 -0.000001172 41 1 -0.000000170 0.000002702 0.000000103 42 1 -0.000000447 -0.000004358 0.000002972 43 1 0.000000558 -0.000003424 -0.000001674 44 1 -0.000001522 0.000000422 0.000006267 45 1 0.000000393 -0.000001479 -0.000001327 46 1 -0.000000039 0.000003011 -0.000000451 47 1 0.000000122 0.000000597 -0.000000595 48 1 -0.000000320 0.000005126 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001891 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 0.000000045 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.23D-11 DEPred=-1.54D-11 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.37162665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 A41 2.15987 0.00000 0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 0.00000 0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 0.00000 0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A47 2.20853 0.00000 0.00000 -0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 0.00000 -0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A55 2.14117 -0.00000 0.00000 -0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 0.00000 0.00000 1.92428 A58 2.10783 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2.10029 A77 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A78 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A79 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A80 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A81 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A82 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A83 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 D1 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D2 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D5 -2.88474 0.00000 0.00000 0.00000 0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 0.00000 0.00000 -0.80783 D7 1.31515 -0.00000 0.00000 0.00000 0.00000 1.31515 D8 3.02634 -0.00000 0.00000 -0.00001 -0.00001 3.02634 D9 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D10 -1.01275 -0.00000 0.00000 -0.00000 -0.00000 -1.01275 D11 1.06231 -0.00000 0.00000 -0.00000 -0.00000 1.06231 D12 3.13015 -0.00000 0.00000 -0.00000 -0.00000 3.13015 D13 1.96866 -0.00000 0.00000 -0.00001 -0.00001 1.96865 D14 -2.23947 -0.00000 0.00000 -0.00001 -0.00001 -2.23948 D15 -0.17163 0.00000 0.00000 -0.00001 -0.00001 -0.17163 D16 -0.02124 0.00000 0.00000 0.00000 0.00000 -0.02124 D17 3.12625 0.00000 0.00000 0.00000 0.00000 3.12625 D18 -3.01556 0.00000 0.00000 0.00000 0.00000 -3.01556 D19 0.13193 0.00000 0.00000 0.00001 0.00001 0.13193 D20 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D21 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D22 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13216 0.00000 0.00000 -0.00000 -0.00000 3.13216 D26 0.01731 0.00000 0.00000 0.00000 0.00000 0.01731 D27 -3.13049 0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D30 -0.92047 0.00000 0.00000 -0.00001 -0.00001 -0.92047 D31 1.23290 0.00000 0.00000 -0.00001 -0.00001 1.23290 D32 -3.00053 0.00000 0.00000 -0.00001 -0.00001 -3.00053 D33 -2.98168 -0.00000 0.00000 -0.00001 -0.00001 -2.98169 D34 -0.82831 -0.00000 0.00000 -0.00001 -0.00001 -0.82832 D35 1.22144 -0.00000 0.00000 -0.00001 -0.00001 1.22144 D36 1.17438 -0.00000 0.00000 -0.00001 -0.00001 1.17438 D37 -2.95543 -0.00000 0.00000 -0.00001 -0.00001 -2.95544 D38 -0.90568 -0.00000 0.00000 -0.00001 -0.00001 -0.90569 D39 1.28834 -0.00000 0.00000 0.00000 0.00000 1.28834 D40 -0.79386 -0.00000 0.00000 0.00000 0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 0.00000 0.00000 0.00000 0.00000 -2.94925 D43 1.25173 0.00000 0.00000 0.00000 0.00000 1.25173 D44 -0.85218 0.00000 0.00000 0.00000 0.00000 -0.85218 D45 -0.83376 0.00000 0.00000 0.00000 0.00000 -0.83375 D46 -2.91596 0.00000 0.00000 0.00000 0.00000 -2.91596 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03833 0.00000 0.00000 -0.00000 -0.00000 -3.03834 D49 0.10363 0.00000 0.00000 -0.00000 -0.00000 0.10362 D50 1.18571 -0.00000 0.00000 -0.00000 -0.00000 1.18571 D51 -1.95551 -0.00000 0.00000 -0.00000 -0.00000 -1.95551 D52 -0.93555 0.00000 0.00000 -0.00000 -0.00000 -0.93555 D53 2.20642 0.00000 0.00000 -0.00000 -0.00000 2.20641 D54 1.12704 0.00000 0.00000 0.00000 0.00000 1.12704 D55 -0.97208 -0.00000 0.00000 -0.00000 -0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 -0.00000 -0.00000 -3.06676 D57 -1.04040 0.00000 0.00000 0.00000 0.00000 -1.04040 D58 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D59 1.04899 0.00000 0.00000 0.00000 0.00000 1.04899 D60 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D61 1.07176 -0.00000 0.00000 -0.00000 -0.00000 1.07176 D62 -1.02292 0.00000 0.00000 0.00000 0.00000 -1.02292 D63 1.84717 -0.00000 0.00000 -0.00002 -0.00002 1.84714 D64 -1.28746 -0.00000 0.00000 -0.00002 -0.00002 -1.28748 D65 -2.27401 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0.00000 -0.00000 -0.00000 3.13578 D84 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D86 -3.13840 -0.00000 0.00000 -0.00001 -0.00001 -3.13841 D87 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14078 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.05884 -0.00000 0.00000 -0.00005 -0.00005 -3.05889 D90 0.08256 -0.00000 0.00000 -0.00005 -0.00005 0.08251 D91 0.08579 -0.00000 0.00000 -0.00005 -0.00005 0.08574 D92 -3.05600 -0.00000 0.00000 -0.00005 -0.00005 -3.05605 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D95 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.833573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570491 2.601824 2 9 0 -3.556459 -0.945766 1.733655 3 9 0 -6.924671 -0.955661 -1.506398 4 8 0 -0.782368 0.315559 -1.214376 5 7 0 -2.183201 1.986168 0.810108 6 7 0 1.563179 -1.044153 0.236813 7 7 0 -1.974631 2.727575 -0.298771 8 7 0 -3.796995 3.457326 0.804349 9 7 0 8.658713 0.774844 -1.744838 10 6 0 -1.502787 -0.184656 -0.115625 11 6 0 -0.864154 -1.546695 0.272600 12 6 0 -1.375825 0.813213 1.055001 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773668 -2.474238 -0.935799 15 6 0 0.491476 -1.365337 0.888591 16 6 0 -3.929330 -0.768461 0.445784 17 6 0 -3.407582 -0.220029 -1.795905 18 6 0 2.655859 -0.935367 1.065365 19 6 0 -5.260856 -0.963162 0.138685 20 6 0 -4.734907 -0.405254 -2.157415 21 6 0 -3.278582 2.424585 1.443636 22 6 0 2.396179 -1.184048 2.385800 23 6 0 -5.638400 -0.773937 -1.178613 24 6 0 3.952389 -0.572936 0.483673 25 6 0 -2.967425 3.596912 -0.254020 26 6 0 5.120586 -0.540743 1.252545 27 6 0 4.028797 -0.250304 -0.875043 28 6 0 6.331272 -0.193761 0.685550 29 6 0 5.234922 0.097355 -1.453369 30 6 0 6.394926 0.127949 -0.674334 31 6 0 7.643817 0.485021 -1.264974 32 1 0 -1.519381 -1.987155 1.024910 33 1 0 -0.332479 1.112533 1.137394 34 1 0 -1.699297 0.378647 1.995725 35 1 0 -0.097706 -2.051113 -1.674386 36 1 0 -1.754206 -2.608767 -1.389378 37 1 0 -0.395083 -3.448609 -0.632406 38 1 0 -1.020623 1.253175 -1.304459 39 1 0 -2.679140 0.062836 -2.540882 40 1 0 -5.972219 -1.247838 0.898215 41 1 0 -5.068739 -0.268230 -3.174906 42 1 0 -3.646996 1.972228 2.349093 43 1 0 3.070683 -1.162156 3.224198 44 1 0 -3.088527 4.355635 -1.008764 45 1 0 5.089016 -0.794045 2.302684 46 1 0 3.126121 -0.275711 -1.466816 47 1 0 7.228942 -0.172631 1.286113 48 1 0 5.285627 0.346045 -2.503505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522096 4.239977 6.279265 0.000000 5 N 4.942331 3.366751 6.041697 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075119 4.852513 7 N 5.854569 4.486242 6.287088 2.842120 1.350110 8 N 7.009100 4.506515 5.881867 4.799367 2.183729 9 N 9.329629 12.816818 15.680987 9.467119 11.204560 10 C 3.788354 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121587 6.343818 2.384487 3.809190 12 C 3.544991 2.882662 6.362340 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823168 14 C 3.953966 4.148028 6.361328 2.803685 4.993016 15 C 1.743805 4.156434 7.804040 2.978348 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248168 9.919724 4.310850 5.658358 19 C 6.518452 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586535 21 C 5.786236 3.394199 5.781239 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031227 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848876 24 C 3.972098 7.621303 11.064235 5.107907 6.655903 25 C 6.973529 4.993368 6.160695 4.057590 2.083716 26 C 4.694501 8.699806 12.364147 6.454751 7.741210 27 C 4.962213 8.051402 10.994298 4.856197 6.813990 28 C 6.065377 9.971522 13.457531 7.380582 8.789986 29 C 6.276755 9.409229 12.205218 6.025986 7.982449 30 C 6.749416 10.294723 13.389481 7.200027 8.901731 31 C 8.172471 11.682684 14.641539 8.428040 10.155279 32 H 2.789563 2.395099 6.057116 3.295464 4.034117 33 H 3.240566 3.871197 7.397571 2.523567 2.072565 34 H 3.183485 2.296041 6.430380 3.339085 2.055231 35 H 4.384618 4.979910 6.916334 2.506294 5.178962 36 H 4.821523 3.970770 5.429563 3.086548 5.112260 37 H 3.909517 4.675121 7.043732 3.828529 5.900425 38 H 5.132724 4.527244 6.306942 0.971598 2.521957 39 H 6.389899 4.478686 4.486872 2.328355 3.895420 40 H 6.936104 2.573928 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588621 4.749471 5.411930 42 H 5.647359 2.983563 5.846409 4.863019 2.123997 43 H 2.443170 6.796142 11.060211 6.060575 6.583545 44 H 7.927234 5.987042 6.570655 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933546 7.927326 46 H 4.889413 7.439681 10.073843 3.961011 6.203981 47 H 6.763422 10.822334 14.447699 8.406656 9.668269 48 H 7.096962 9.889630 12.319904 6.203495 8.333873 6 7 8 9 10 6 N 0.000000 7 N 5.198932 0.000000 8 N 7.022598 2.251759 0.000000 9 N 7.588299 10.907442 12.993796 0.000000 10 C 3.203607 2.955887 4.401565 10.335911 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571693 2.419927 3.593915 10.417895 1.543447 13 C 4.634504 3.282764 4.147002 11.753359 1.526402 14 C 2.980103 5.376521 6.881285 10.009040 2.538993 15 C 1.294806 4.923762 6.454158 8.844155 2.525775 16 C 5.503393 4.074000 4.243036 12.870099 2.558148 17 C 5.433193 3.603210 4.520608 12.107347 2.540244 18 C 1.375602 6.059657 7.810455 6.845168 4.387782 19 C 6.825222 4.961067 4.703904 14.153542 3.846275 20 C 6.768044 4.570372 4.956939 13.451837 3.829383 21 C 6.077106 2.197288 1.320604 12.465433 3.520353 22 C 2.309027 6.450713 7.899288 7.753629 4.738971 23 C 7.344331 5.143725 5.022598 14.391900 4.310510 24 C 2.447715 6.828995 8.740641 5.378871 5.501715 25 C 6.504366 1.320374 1.351967 12.056272 4.057656 26 C 3.733668 7.964333 9.783082 4.820105 6.772574 27 C 2.818810 6.726143 8.820992 4.821161 5.583855 28 C 4.864076 8.859521 10.766910 3.501709 7.874924 29 C 4.200173 7.760723 9.897587 3.502326 6.875013 30 C 5.054680 8.772035 10.823425 2.586346 7.923619 31 C 6.447316 9.923565 12.000370 1.159432 9.242825 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009296 2.714332 4.196647 9.447901 2.149972 34 H 3.970124 3.295145 3.911263 11.019853 2.194021 35 H 2.724920 5.315170 7.083203 9.201406 2.808496 36 H 4.012176 5.451106 6.766307 10.954636 2.749904 37 H 3.220518 6.383692 7.831296 10.052178 3.485320 38 H 3.785402 2.023709 4.124755 9.701148 1.926958 39 H 5.190211 3.553059 4.895174 11.388045 2.706831 40 H 7.567111 5.763453 5.184493 15.004704 4.704684 41 H 7.498281 5.178852 5.597461 13.841100 4.699171 42 H 6.380142 3.221573 2.148080 13.023996 3.914667 43 H 3.348277 7.279870 8.623241 7.724595 5.746873 44 H 7.235161 2.096529 2.143890 12.302907 4.891474 45 H 4.094130 8.310504 9.963952 5.620194 7.047796 46 H 2.436317 6.033385 8.186776 5.638310 4.822944 47 H 5.827646 9.778999 11.618089 3.482617 8.843535 48 H 4.826863 7.952603 10.154605 3.483841 7.215690 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890143 3.056046 0.000000 15 C 1.500022 2.874123 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394555 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814931 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535133 6.990658 5.288239 3.573483 25 C 5.581915 3.463481 3.999213 6.491245 6.155767 26 C 6.147304 6.638945 8.275039 6.577954 4.716045 27 C 5.190248 5.836615 7.009418 5.292754 4.106865 28 C 7.333151 7.781377 9.375356 7.636066 5.959617 29 C 6.548328 7.106782 8.274732 6.556228 5.488581 30 C 7.509684 7.990292 9.379768 7.630759 6.286761 31 C 8.881304 9.319010 10.677041 8.928584 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166258 2.623098 34 H 2.715431 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431960 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718326 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756027 6.230377 5.513560 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777474 8.535784 6.905206 4.843904 46 H 4.534673 5.273788 6.173957 4.508199 3.698186 47 H 8.271243 8.664140 10.352613 8.618356 6.853760 48 H 7.007783 7.566780 8.529128 6.864893 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970814 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408038 4.183927 6.830077 4.136319 4.805876 22 C 6.629362 7.218007 1.368512 7.983013 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884235 7.712989 1.466531 9.227957 9.081442 25 C 4.524540 4.140070 7.341910 5.119406 4.771188 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083616 7.493239 2.473753 9.371951 8.858385 28 C 10.279480 10.050053 3.768673 11.630497 11.427488 29 C 9.398933 8.655111 3.749947 10.668678 10.007287 30 C 10.423458 9.872597 4.258852 11.734939 11.240864 31 C 11.765867 11.086586 5.685746 13.061320 12.442743 32 H 2.761966 3.826883 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623430 5.440114 5.704456 34 H 2.948088 4.201561 4.643229 4.234827 5.203653 35 H 4.563075 3.784563 4.041441 5.579335 4.944270 36 H 3.389057 2.933426 5.317396 4.164083 3.785490 37 H 4.564711 4.566465 4.301983 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635351 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695138 7.058898 4.013348 5.210047 43 H 7.541536 8.249664 2.209994 8.886762 9.511146 44 H 5.392496 4.653825 8.080512 5.858776 5.166820 45 H 9.207567 9.450931 2.733346 10.575034 10.795976 46 H 7.326679 6.542222 2.658615 8.566891 7.892368 47 H 11.205722 11.074147 4.641507 12.567283 12.451735 48 H 9.739397 8.740310 4.614599 10.950959 10.054618 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761877 8.799300 0.000000 24 C 7.886292 2.532457 9.735853 0.000000 25 C 2.086434 7.654703 5.205122 8.112685 0.000000 26 C 8.909305 3.020018 11.032710 1.398887 9.209009 27 C 8.119673 3.764361 9.686126 1.398585 8.008362 28 C 9.988980 4.399600 12.127850 2.417356 10.085522 29 C 9.289155 4.943650 10.911635 2.417915 8.997991 30 C 10.165486 5.203435 12.077609 2.792527 9.993197 31 C 11.419163 6.606939 13.342028 4.219440 11.104249 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778674 6.088962 4.650619 3.879576 34 H 2.642878 4.400806 5.188584 5.927341 4.126345 35 H 6.314421 4.843178 5.707562 4.821359 6.492527 36 H 5.973635 5.788565 4.300929 6.341779 6.424281 37 H 6.864322 4.693500 5.911394 5.330632 7.509958 38 H 3.744678 5.588614 5.044689 5.591328 3.222820 39 H 4.670500 7.182325 3.363508 7.316374 4.219305 40 H 4.586921 8.499827 2.156208 9.956163 5.816186 41 H 5.637983 9.353351 2.136689 9.739549 5.280760 42 H 1.077129 6.817872 4.894060 8.228506 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438333 44 H 3.127194 8.502538 5.730900 8.723113 1.077017 45 H 9.006344 2.722202 11.278177 2.156295 9.524887 46 H 7.535420 4.024990 8.783400 2.139035 7.321160 47 H 10.824898 5.058446 13.115066 3.397051 10.979407 48 H 9.656393 5.881785 11.060925 3.397835 9.151021 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699342 4.992790 6.805596 6.224034 7.036316 34 H 6.921589 6.438007 8.156852 7.749759 8.526928 35 H 6.170796 4.572733 7.095830 5.753407 6.921177 36 H 7.649787 6.266579 8.689794 7.495005 8.626080 37 H 6.513934 5.464315 7.587812 6.704088 7.674487 38 H 6.889910 5.285970 7.752684 6.363170 7.526856 39 H 8.694259 6.918779 9.574092 7.988508 9.264282 40 H 11.120965 10.205872 12.350392 11.529939 12.542407 41 H 11.113008 9.383755 12.036150 10.452884 11.739908 42 H 9.186291 8.616988 10.345274 9.841866 10.648130 43 H 2.911301 4.307346 4.244286 5.305650 5.283324 44 H 9.822300 8.478730 10.597184 9.360045 10.388506 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353828 3.321063 0.000000 34 H 9.896325 2.563567 1.772995 0.000000 35 H 8.156640 3.051466 4.239090 4.683860 0.000000 36 H 9.894940 2.504062 4.717410 4.515150 1.770931 37 H 8.972040 2.479231 4.892865 4.822441 1.768374 38 H 8.698513 4.021748 2.540861 3.480893 3.450643 39 H 10.410073 4.273451 4.487583 4.651950 3.447231 40 H 13.895273 4.515574 6.118433 4.701898 6.463237 41 H 12.877279 5.761172 6.552450 6.205403 5.490119 42 H 11.948042 4.685821 3.632260 2.541240 6.706200 43 H 6.616601 5.156179 4.594613 5.161000 5.901276 44 H 11.411858 6.843175 4.766499 5.174297 7.101725 45 H 4.570689 6.835724 5.863918 6.895695 6.655778 46 H 4.585742 5.542421 4.546542 5.975118 3.686218 47 H 2.666959 8.938338 7.671301 8.973344 8.122378 48 H 2.667270 8.012594 6.738455 8.308628 5.950974 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052692 4.603199 2.386698 0.000000 40 H 4.987669 6.187943 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208408 6.989259 4.556678 5.338013 4.228538 43 H 6.830616 5.666815 6.563638 8.233907 9.337645 44 H 7.101280 8.264533 3.740177 4.576364 6.584159 45 H 7.984624 6.762899 7.384461 9.194489 11.159272 46 H 5.409874 4.812733 4.422594 5.913484 9.450830 47 H 9.684522 8.516954 8.763522 10.624097 13.250554 48 H 7.715662 7.083140 6.483007 7.969889 11.868077 41 42 43 44 45 41 H 0.000000 42 H 6.128261 0.000000 43 H 10.392200 7.464407 0.000000 44 H 5.476637 4.155445 9.289771 0.000000 45 H 11.552508 9.163641 2.249080 10.215532 0.000000 46 H 8.370983 8.092558 4.774355 7.764086 4.281443 47 H 13.082156 11.136264 4.693234 11.498775 2.449256 48 H 10.394278 10.294850 6.323545 9.404123 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898409 0.0621366 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9250555283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8852346296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 3313 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1607 984. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000597 -0.000003278 -0.000002165 2 9 0.000000419 -0.000003554 -0.000000882 3 9 0.000000112 -0.000000204 -0.000000702 4 8 -0.000000097 0.000001369 0.000000639 5 7 -0.000000416 -0.000001815 0.000002934 6 7 0.000000386 0.000000199 -0.000001324 7 7 -0.000001250 -0.000000244 0.000004025 8 7 -0.000001064 -0.000002182 0.000004811 9 7 -0.000000396 0.000005243 0.000000593 10 6 -0.000000022 -0.000000399 -0.000000049 11 6 0.000000518 -0.000000601 -0.000001948 12 6 -0.000000182 -0.000001888 0.000001378 13 6 0.000000046 -0.000000313 -0.000000294 14 6 0.000000693 0.000001003 -0.000003158 15 6 0.000000392 -0.000001129 -0.000001731 16 6 0.000000348 -0.000001899 -0.000000612 17 6 -0.000000107 0.000001334 0.000000077 18 6 0.000000444 -0.000000521 -0.000001311 19 6 0.000000157 -0.000001921 -0.000000845 20 6 -0.000000033 0.000001401 -0.000000063 21 6 -0.000000653 -0.000003092 0.000003733 22 6 0.000000586 -0.000002532 -0.000001767 23 6 0.000000226 -0.000000191 -0.000000561 24 6 0.000000113 0.000000611 -0.000000927 25 6 -0.000001168 -0.000000532 0.000005407 26 6 0.000000213 -0.000000066 -0.000001034 27 6 -0.000000030 0.000002502 -0.000000376 28 6 0.000000072 0.000001120 -0.000000640 29 6 -0.000000147 0.000003707 -0.000000076 30 6 -0.000000114 0.000002995 -0.000000048 31 6 -0.000000281 0.000004176 0.000000242 32 1 0.000000647 -0.000001871 -0.000002465 33 1 -0.000000308 -0.000001677 0.000001679 34 1 -0.000000033 -0.000003308 0.000000838 35 1 0.000000528 0.000002279 -0.000002682 36 1 0.000000710 0.000001323 -0.000003325 37 1 0.000001053 0.000000727 -0.000004567 38 1 -0.000000548 0.000001448 0.000001937 39 1 -0.000000268 0.000002577 0.000000438 40 1 0.000000428 -0.000003179 -0.000001130 41 1 -0.000000167 0.000002688 0.000000154 42 1 -0.000000578 -0.000004467 0.000003232 43 1 0.000000588 -0.000003419 -0.000001670 44 1 -0.000001523 0.000000318 0.000006381 45 1 0.000000383 -0.000001524 -0.000001291 46 1 -0.000000054 0.000003037 -0.000000472 47 1 0.000000106 0.000000580 -0.000000622 48 1 -0.000000323 0.000005170 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000001892 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 0.000000049 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= 1.36D-11 DEPred=-1.83D-11 R=-7.44D-01 Trust test=-7.44D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.82811294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 -0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 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-0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 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 0.000049 0.000004 NO Predicted change in Energy=-2.013694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570529 2.601825 2 9 0 -3.556452 -0.945737 1.733665 3 9 0 -6.924681 -0.955649 -1.506371 4 8 0 -0.782365 0.315523 -1.214395 5 7 0 -2.183171 1.986171 0.810078 6 7 0 1.563171 -1.044162 0.236819 7 7 0 -1.974604 2.727560 -0.298813 8 7 0 -3.796944 3.457352 0.804319 9 7 0 8.658684 0.774924 -1.744820 10 6 0 -1.502783 -0.184672 -0.115635 11 6 0 -0.864160 -1.546712 0.272605 12 6 0 -1.375806 0.813210 1.054979 13 6 0 -2.968340 -0.395544 -0.486549 14 6 0 -0.773680 -2.474268 -0.935785 15 6 0 0.491469 -1.365356 0.888595 16 6 0 -3.929329 -0.768447 0.445794 17 6 0 -3.407587 -0.220054 -1.795906 18 6 0 2.655851 -0.935382 1.065370 19 6 0 -5.260859 -0.963141 0.138705 20 6 0 -4.734915 -0.405273 -2.157407 21 6 0 -3.278538 2.424611 1.443613 22 6 0 2.396175 -1.184081 2.385803 23 6 0 -5.638407 -0.773932 -1.178594 24 6 0 3.952378 -0.572936 0.483681 25 6 0 -2.967384 3.596913 -0.254061 26 6 0 5.120587 -0.540806 1.252536 27 6 0 4.028768 -0.250223 -0.875017 28 6 0 6.331268 -0.193805 0.685544 29 6 0 5.234889 0.097457 -1.453340 30 6 0 6.394906 0.127988 -0.674321 31 6 0 7.643792 0.485082 -1.264958 32 1 0 -1.519392 -1.987159 1.024919 33 1 0 -0.332456 1.112519 1.137363 34 1 0 -1.699277 0.378659 1.995711 35 1 0 -0.097715 -2.051155 -1.674375 36 1 0 -1.754218 -2.608795 -1.389363 37 1 0 -0.395103 -3.448638 -0.632381 38 1 0 -1.020614 1.253139 -1.304490 39 1 0 -2.679146 0.062792 -2.540891 40 1 0 -5.972220 -1.247798 0.898243 41 1 0 -5.068751 -0.268263 -3.174898 42 1 0 -3.646948 1.972271 2.349080 43 1 0 3.070680 -1.162192 3.224200 44 1 0 -3.088484 4.355629 -1.008813 45 1 0 5.089029 -0.794177 2.302659 46 1 0 3.126083 -0.275583 -1.466777 47 1 0 7.228949 -0.172724 1.286095 48 1 0 5.285582 0.346211 -2.503461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721175 4.673638 0.000000 4 O 4.522112 4.239976 6.279266 0.000000 5 N 4.942352 3.366749 6.041701 2.975199 0.000000 6 N 2.557714 5.334865 8.665459 3.075110 4.852486 7 N 5.854593 4.486237 6.287089 2.842120 1.350110 8 N 7.009119 4.506518 5.881888 4.799373 2.183729 9 N 9.329629 12.816789 15.680975 9.467090 11.204483 10 C 3.788366 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545011 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148035 6.361335 2.803682 4.993017 15 C 1.743805 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627364 18 C 2.533882 6.248155 9.919721 4.310850 5.658337 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786253 3.394202 5.781256 4.212379 1.339189 22 C 1.710787 5.992985 10.103443 5.031238 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848880 24 C 3.972098 7.621285 11.064230 5.107897 6.655864 25 C 6.973552 4.993368 6.160706 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454757 7.741206 27 C 4.962210 8.051369 10.994284 4.856156 6.813897 28 C 6.065377 9.971508 13.457529 7.380580 8.789964 29 C 6.276753 9.409195 12.205204 6.025944 7.982350 30 C 6.749415 10.294698 13.389472 7.200004 8.901667 31 C 8.172471 11.682656 14.641529 8.428014 10.155207 32 H 2.789560 2.395099 6.057111 3.295463 4.034118 33 H 3.240592 3.871195 7.397572 2.523566 2.072566 34 H 3.183500 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979915 6.916345 2.506291 5.178961 36 H 4.821515 3.970783 5.429573 3.086543 5.112264 37 H 3.909498 4.675129 7.043738 3.828527 5.900426 38 H 5.132746 4.527241 6.306941 0.971598 2.521957 39 H 6.389906 4.478686 4.486872 2.328357 3.895429 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411938 42 H 5.647371 2.983570 5.846430 4.863024 2.123997 43 H 2.443171 6.796134 11.060208 6.060588 6.583550 44 H 7.927258 5.987041 6.570665 4.656490 3.121264 45 H 4.424297 8.665511 12.604127 6.933568 7.927359 46 H 4.889409 7.439638 10.073823 3.960943 6.203851 47 H 6.763424 10.822326 14.447701 8.406663 9.668269 48 H 7.096959 9.889587 12.319884 6.203435 8.333743 6 7 8 9 10 6 N 0.000000 7 N 5.198908 0.000000 8 N 7.022572 2.251759 0.000000 9 N 7.588298 10.907362 12.993698 0.000000 10 C 3.203595 2.955887 4.401571 10.335883 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571667 2.419928 3.593915 10.417837 1.543447 13 C 4.634497 3.282764 4.147014 11.753337 1.526402 14 C 2.980113 5.376520 6.881294 10.009059 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503385 4.073997 4.243046 12.870075 2.558148 17 C 5.433190 3.603215 4.520628 12.107331 2.540244 18 C 1.375602 6.059642 7.810431 6.845167 4.387776 19 C 6.825216 4.961065 4.703918 14.153522 3.846275 20 C 6.768042 4.570375 4.956962 13.451825 3.829383 21 C 6.077079 2.197288 1.320604 12.465345 3.520358 22 C 2.309027 6.450722 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022618 14.391885 4.310510 24 C 2.447714 6.828960 8.740596 5.378871 5.501701 25 C 6.504342 1.320374 1.351967 12.056178 4.057660 26 C 3.733666 7.964336 9.783074 4.820105 6.772574 27 C 2.818810 6.726045 8.820887 4.821162 5.583818 28 C 4.864074 8.859506 10.766881 3.501709 7.874918 29 C 4.200172 7.760617 9.897471 3.502326 6.874975 30 C 5.054678 8.771971 10.823347 2.586346 7.923596 31 C 6.447315 9.923492 12.000280 1.159432 9.242800 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009261 2.714334 4.196646 9.447832 2.149971 34 H 3.970098 3.295146 3.911263 11.019797 2.194021 35 H 2.724929 5.315168 7.083210 9.201424 2.808496 36 H 4.012184 5.451105 6.766321 10.954653 2.749904 37 H 3.220536 6.383692 7.831304 10.052216 3.485320 38 H 3.785389 2.023709 4.124759 9.701103 1.926957 39 H 5.190210 3.553066 4.895195 11.388031 2.706832 40 H 7.567104 5.763449 5.184504 15.004684 4.704684 41 H 7.498281 5.178858 5.597488 13.841092 4.699171 42 H 6.380114 3.221573 2.148081 13.023910 3.914673 43 H 3.348277 7.279883 8.623240 7.724594 5.746878 44 H 7.235139 2.096529 2.143890 12.302809 4.891477 45 H 4.094126 8.310548 9.963987 5.620195 7.047810 46 H 2.436318 6.033243 8.186634 5.638310 4.822888 47 H 5.827643 9.779007 11.618084 3.482617 8.843536 48 H 4.826863 7.952458 10.154451 3.483841 7.215639 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844048 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394536 5.859301 4.258459 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792899 2.523497 3.431475 5.994570 5.374463 22 C 3.902165 4.470806 6.135977 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535100 6.990648 5.288248 3.573482 25 C 5.581917 3.463482 3.999220 6.491250 6.155765 26 C 6.147302 6.638940 8.275039 6.577949 4.716044 27 C 5.190248 5.836540 7.009390 5.292786 4.106864 28 C 7.333149 7.781360 9.375352 7.636066 5.959615 29 C 6.548327 7.106705 8.274703 6.556259 5.488580 30 C 7.509682 7.990242 9.379750 7.630775 6.286759 31 C 8.881302 9.318955 10.677020 8.928602 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623091 34 H 2.715431 1.085561 2.893358 4.193994 3.011089 35 H 2.152355 4.157821 3.520294 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426271 2.679705 3.753730 3.735309 39 H 3.714894 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647363 6.464766 41 H 5.585543 5.718329 3.413964 5.322379 6.973639 42 H 4.943571 2.859407 3.756041 6.230386 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334659 6.777499 8.535795 6.905185 4.843901 46 H 4.534673 5.273683 6.173916 4.508250 3.698185 47 H 8.271241 8.664138 10.352614 8.618348 6.853759 48 H 7.007783 7.566682 8.529089 6.864937 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616369 6.742690 0.000000 19 C 1.380283 2.780200 7.970808 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408047 4.183944 6.830051 4.136332 4.805894 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884223 7.712984 1.466531 9.227947 9.081438 25 C 4.524544 4.140085 7.341892 5.119412 4.771204 26 C 9.088654 9.062319 2.503127 10.449565 10.429622 27 C 8.083589 7.493218 2.473752 9.371929 8.858370 28 C 10.279472 10.050053 3.768673 11.630491 11.427489 29 C 9.398904 8.655089 3.749946 10.668655 10.007270 30 C 10.423438 9.872585 4.258851 11.734923 11.240855 31 C 11.765846 11.086572 5.685745 13.061302 12.442732 32 H 2.761963 3.826877 4.305871 3.979015 4.792614 33 H 4.117499 4.453790 3.623405 5.440114 5.704458 34 H 2.948088 4.201563 4.643207 4.234827 5.203656 35 H 4.563083 3.784568 4.041445 5.579345 4.944277 36 H 3.389069 2.933425 5.317400 4.164096 3.785492 37 H 4.564717 4.566465 4.301992 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348696 4.695156 7.058870 4.013366 5.210068 43 H 7.541532 8.249668 2.209993 8.886757 9.511148 44 H 5.392499 4.653839 8.080496 5.858781 5.166835 45 H 9.207573 9.450943 2.733345 10.575038 10.795986 46 H 7.326642 6.542190 2.658613 8.566861 7.892343 47 H 11.205720 11.074153 4.641507 12.567281 12.451740 48 H 9.739360 8.740278 4.614599 10.950929 10.054593 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761894 8.799299 0.000000 24 C 7.886248 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205133 8.112645 0.000000 26 C 8.909294 3.020020 11.032711 1.398886 9.209008 27 C 8.119576 3.764359 9.686109 1.398585 8.008257 28 C 9.988951 4.399601 12.127847 2.417355 10.085501 29 C 9.289049 4.943648 10.911617 2.417915 8.997875 30 C 10.165414 5.203435 12.077598 2.792526 9.993124 31 C 11.419081 6.606939 13.342015 4.219440 11.104164 32 H 4.767978 4.222393 4.826352 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650577 3.879577 34 H 2.642877 4.400801 5.188586 5.927307 4.126346 35 H 6.314426 4.843175 5.707571 4.821368 6.492532 36 H 5.973649 5.788562 4.300937 6.341787 6.424289 37 H 6.864329 4.693494 5.911399 5.330652 7.509963 38 H 3.744681 5.588627 5.044688 5.591311 3.222823 39 H 4.670517 7.182332 3.363508 7.316372 4.219322 40 H 4.586931 8.499819 2.156208 9.956152 5.816190 41 H 5.638003 9.353354 2.136689 9.739548 5.280778 42 H 1.077129 6.817862 4.894080 8.228460 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438341 44 H 3.127194 8.502546 5.730910 8.723075 1.077017 45 H 9.006372 2.722206 11.278183 2.156294 9.524929 46 H 7.535290 4.024986 8.783375 2.139035 7.321014 47 H 10.824890 5.058449 13.115067 3.397051 10.979410 48 H 9.656256 5.881783 11.060900 3.397835 9.150863 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699336 4.992696 6.805574 6.223940 7.036256 34 H 6.921580 6.437939 8.156832 7.749689 8.526880 35 H 6.170789 4.572767 7.095829 5.753439 6.921192 36 H 7.649782 6.266606 8.689793 7.495033 8.626093 37 H 6.513926 5.464373 7.587815 6.704146 7.674518 38 H 6.889919 5.285907 7.752681 6.363104 7.526820 39 H 8.694266 6.918760 9.574095 7.988487 9.264273 40 H 11.120959 10.205850 12.350383 11.529916 12.542390 41 H 11.113014 9.383743 12.036154 10.452871 11.739903 42 H 9.186275 8.616896 10.345242 9.841766 10.648059 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822303 8.478623 10.597166 9.359924 10.388431 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353762 3.321064 0.000000 34 H 9.896272 2.563569 1.772995 0.000000 35 H 8.156656 3.051466 4.239081 4.683858 0.000000 36 H 9.894955 2.504063 4.717407 4.515154 1.770931 37 H 8.972075 2.479232 4.892860 4.822441 1.768374 38 H 8.698472 4.021747 2.540862 3.480894 3.450641 39 H 10.410061 4.273444 4.487587 4.651953 3.447233 40 H 13.895254 4.515571 6.118432 4.701898 6.463247 41 H 12.877272 5.761164 6.552453 6.205406 5.490125 42 H 11.947962 4.685828 3.632257 2.541239 6.706206 43 H 6.616600 5.156178 4.594621 5.160998 5.901273 44 H 11.411769 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863950 6.895713 6.655757 46 H 4.585742 5.542425 4.546412 5.975027 3.686275 47 H 2.666959 8.938336 7.671298 8.973338 8.122369 48 H 2.667270 8.012599 6.738336 8.308540 5.951019 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987684 6.187952 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208425 6.989268 4.556682 5.338030 4.228553 43 H 6.830613 5.666807 6.563654 8.233916 9.337636 44 H 7.101287 8.264538 3.740181 4.576381 6.584162 45 H 7.984604 6.762864 7.384495 9.194505 11.159274 46 H 5.409918 4.812821 4.422491 5.913451 9.450801 47 H 9.684514 8.516943 8.763533 10.624106 13.250550 48 H 7.715702 7.083219 6.482913 7.969857 11.868048 41 42 43 44 45 41 H 0.000000 42 H 6.128283 0.000000 43 H 10.392204 7.464397 0.000000 44 H 5.476656 4.155445 9.289782 0.000000 45 H 11.552520 9.163661 2.249090 10.215580 0.000000 46 H 8.370964 8.092439 4.774349 7.763935 4.281442 47 H 13.082164 11.136251 4.693239 11.498783 2.449257 48 H 10.394258 10.294723 6.323541 9.403955 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898395 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259230595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861021712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1325 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2396 765. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000731 -0.000003379 -0.000001966 2 9 0.000000375 -0.000003519 -0.000000940 3 9 0.000000235 -0.000000186 -0.000000668 4 8 -0.000000349 0.000001442 0.000000607 5 7 -0.000000848 -0.000001832 0.000003098 6 7 0.000000260 0.000000161 -0.000001491 7 7 -0.000000612 -0.000000226 0.000004003 8 7 -0.000001135 -0.000002510 0.000005495 9 7 -0.000000415 0.000005169 0.000000584 10 6 0.000000061 -0.000000267 0.000000031 11 6 0.000000464 -0.000000722 -0.000001895 12 6 -0.000000266 -0.000001908 0.000001317 13 6 0.000000079 -0.000000295 -0.000000092 14 6 0.000000722 0.000001051 -0.000003240 15 6 0.000000562 -0.000000987 -0.000001801 16 6 0.000000145 -0.000001891 -0.000000667 17 6 -0.000000064 0.000001361 0.000000076 18 6 0.000000241 -0.000000682 -0.000001355 19 6 0.000000433 -0.000001893 -0.000000779 20 6 -0.000000074 0.000001419 -0.000000109 21 6 -0.000000792 -0.000003007 0.000003642 22 6 0.000000450 -0.000002449 -0.000001529 23 6 0.000000044 -0.000000261 -0.000000486 24 6 0.000000265 0.000000631 -0.000000928 25 6 -0.000001284 -0.000000722 0.000005128 26 6 0.000000262 -0.000000036 -0.000000888 27 6 0.000000010 0.000002514 -0.000000614 28 6 0.000000089 0.000001123 -0.000000525 29 6 -0.000000170 0.000003676 -0.000000110 30 6 -0.000000123 0.000003012 -0.000000235 31 6 -0.000000306 0.000004255 0.000000300 32 1 0.000000728 -0.000001936 -0.000002492 33 1 -0.000000321 -0.000001664 0.000001690 34 1 0.000000003 -0.000003272 0.000000710 35 1 0.000000506 0.000002237 -0.000002649 36 1 0.000000729 0.000001334 -0.000003302 37 1 0.000001039 0.000000741 -0.000004552 38 1 -0.000000517 0.000001453 0.000001914 39 1 -0.000000192 0.000002635 0.000000383 40 1 0.000000448 -0.000003179 -0.000001177 41 1 -0.000000170 0.000002703 0.000000096 42 1 -0.000000436 -0.000004348 0.000002949 43 1 0.000000558 -0.000003424 -0.000001671 44 1 -0.000001521 0.000000431 0.000006259 45 1 0.000000393 -0.000001478 -0.000001325 46 1 -0.000000039 0.000003009 -0.000000449 47 1 0.000000119 0.000000597 -0.000000593 48 1 -0.000000322 0.000005122 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000052 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 3.82D-11 DEPred=-2.01D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.39885768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 0.00000 0.00000 3.29531 R2 3.23292 -0.00000 0.00000 -0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 0.00000 -0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 0.00000 0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 -0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 0.00000 -0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 0.00000 0.00000 2.49515 R13 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R17 2.91669 -0.00000 0.00000 -0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 0.00000 0.00000 2.83463 R21 2.06084 -0.00000 0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 0.00000 -0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 0.00000 -0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R26 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 0.00000 -0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 0.00000 -0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 0.00000 -0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R43 2.61004 0.00000 0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 0.00000 -0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 0.00000 -0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 0.00000 0.00000 1.86519 A3 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 0.00000 0.00000 1.91253 A5 2.26874 -0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 0.00000 -0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 0.00000 -0.00000 -0.00000 1.79141 A9 1.87191 0.00000 0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 0.00000 0.00000 1.89713 A11 1.92970 -0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A14 1.93115 -0.00000 0.00000 -0.00000 -0.00000 1.93115 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 0.00000 0.00000 1.85406 A18 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92872 A22 1.90201 0.00000 0.00000 -0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A25 1.95404 -0.00000 0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 0.00000 0.00000 2.13875 A28 2.11071 -0.00000 0.00000 -0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A34 1.89818 -0.00000 0.00000 -0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13906 D102 0.00889 -0.00000 0.00000 -0.00001 -0.00001 0.00888 D103 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D104 -3.13251 -0.00000 0.00000 -0.00001 -0.00001 -3.13252 D105 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D106 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D107 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D108 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D109 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D110 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D111 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D112 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00485 D113 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D121 0.00074 0.00000 0.00000 -0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.330021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743669 -1.570489 2.601823 2 9 0 -3.556459 -0.945768 1.733654 3 9 0 -6.924670 -0.955662 -1.506400 4 8 0 -0.782368 0.315562 -1.214374 5 7 0 -2.183203 1.986168 0.810111 6 7 0 1.563180 -1.044153 0.236812 7 7 0 -1.974633 2.727576 -0.298768 8 7 0 -3.796999 3.457324 0.804352 9 7 0 8.658715 0.774838 -1.744839 10 6 0 -1.502787 -0.184655 -0.115624 11 6 0 -0.864153 -1.546694 0.272600 12 6 0 -1.375827 0.813213 1.055003 13 6 0 -2.968340 -0.395535 -0.486549 14 6 0 -0.773667 -2.474236 -0.935800 15 6 0 0.491476 -1.365335 0.888590 16 6 0 -3.929330 -0.768462 0.445783 17 6 0 -3.407582 -0.220027 -1.795905 18 6 0 2.655859 -0.935366 1.065364 19 6 0 -5.260856 -0.963164 0.138684 20 6 0 -4.734907 -0.405252 -2.157416 21 6 0 -3.278585 2.424583 1.443638 22 6 0 2.396179 -1.184046 2.385800 23 6 0 -5.638400 -0.773937 -1.178614 24 6 0 3.952390 -0.572936 0.483673 25 6 0 -2.967428 3.596912 -0.254017 26 6 0 5.120586 -0.540738 1.252545 27 6 0 4.028799 -0.250310 -0.875045 28 6 0 6.331272 -0.193758 0.685550 29 6 0 5.234925 0.097347 -1.453371 30 6 0 6.394928 0.127946 -0.674335 31 6 0 7.643819 0.485016 -1.264975 32 1 0 -1.519380 -1.987155 1.024909 33 1 0 -0.332480 1.112534 1.137397 34 1 0 -1.699298 0.378647 1.995726 35 1 0 -0.097706 -2.051110 -1.674387 36 1 0 -1.754205 -2.608765 -1.389379 37 1 0 -0.395082 -3.448606 -0.632408 38 1 0 -1.020623 1.253177 -1.304457 39 1 0 -2.679140 0.062840 -2.540882 40 1 0 -5.972219 -1.247840 0.898213 41 1 0 -5.068738 -0.268228 -3.174907 42 1 0 -3.646999 1.972225 2.349094 43 1 0 3.070683 -1.162153 3.224197 44 1 0 -3.088530 4.355636 -1.008760 45 1 0 5.089014 -0.794034 2.302686 46 1 0 3.126124 -0.275721 -1.466819 47 1 0 7.228942 -0.172624 1.286115 48 1 0 5.285631 0.346032 -2.503508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431151 0.000000 3 F 8.721177 4.673638 0.000000 4 O 4.522095 4.239977 6.279264 0.000000 5 N 4.942330 3.366751 6.041696 2.975198 0.000000 6 N 2.557715 5.334877 8.665461 3.075119 4.852515 7 N 5.854567 4.486242 6.287088 2.842120 1.350110 8 N 7.009099 4.506515 5.881866 4.799367 2.183729 9 N 9.329630 12.816820 15.680988 9.467121 11.204565 10 C 3.788353 2.866477 5.650268 1.405870 2.456099 11 C 2.830361 3.121586 6.343818 2.384487 3.809190 12 C 3.544990 2.882662 6.362339 2.397900 1.444871 13 C 4.969665 2.361766 4.123880 2.411195 2.823167 14 C 3.953966 4.148027 6.361328 2.803685 4.993016 15 C 1.743805 4.156435 7.804040 2.978347 4.288664 16 C 5.208520 1.352435 3.580241 3.719489 3.281719 17 C 6.196503 3.606473 3.604841 2.741675 3.627357 18 C 2.533882 6.248169 9.919724 4.310850 5.658360 19 C 6.518453 2.334352 2.339793 4.850027 4.315243 20 C 7.350029 4.101380 2.349859 4.126919 4.586534 21 C 5.786235 3.394199 5.781238 4.212375 1.339189 22 C 1.710787 5.992993 10.103445 5.031226 5.788246 23 C 7.460362 3.584035 1.339761 4.976880 4.848875 24 C 3.972098 7.621304 11.064235 5.107908 6.655906 25 C 6.973528 4.993369 6.160694 4.057589 2.083716 26 C 4.694501 8.699806 12.364147 6.454751 7.741210 27 C 4.962213 8.051404 10.994299 4.856200 6.813997 28 C 6.065377 9.971522 13.457531 7.380582 8.789987 29 C 6.276755 9.409232 12.205219 6.025989 7.982456 30 C 6.749416 10.294725 13.389482 7.200029 8.901735 31 C 8.172472 11.682685 14.641540 8.428042 10.155284 32 H 2.789563 2.395098 6.057117 3.295464 4.034116 33 H 3.240564 3.871197 7.397571 2.523567 2.072565 34 H 3.183484 2.296041 6.430379 3.339085 2.055231 35 H 4.384619 4.979909 6.916333 2.506294 5.178962 36 H 4.821524 3.970770 5.429563 3.086548 5.112260 37 H 3.909518 4.675121 7.043732 3.828529 5.900425 38 H 5.132723 4.527244 6.306942 0.971598 2.521956 39 H 6.389898 4.478686 4.486872 2.328355 3.895420 40 H 6.936104 2.573927 2.602825 5.817371 4.982290 41 H 8.297625 5.180735 2.588622 4.749471 5.411930 42 H 5.647358 2.983563 5.846408 4.863019 2.123997 43 H 2.443170 6.796143 11.060211 6.060575 6.583545 44 H 7.927233 5.987042 6.570654 4.656486 3.121263 45 H 4.424295 8.665508 12.604121 6.933545 7.927323 46 H 4.889414 7.439684 10.073845 3.961017 6.203991 47 H 6.763422 10.822334 14.447699 8.406655 9.668269 48 H 7.096962 9.889633 12.319906 6.203499 8.333882 6 7 8 9 10 6 N 0.000000 7 N 5.198933 0.000000 8 N 7.022600 2.251759 0.000000 9 N 7.588300 10.907447 12.993803 0.000000 10 C 3.203607 2.955887 4.401565 10.335913 0.000000 11 C 2.479067 4.452978 5.824478 10.007227 1.553616 12 C 3.571695 2.419927 3.593915 10.417899 1.543447 13 C 4.634504 3.282764 4.147001 11.753361 1.526402 14 C 2.980103 5.376521 6.881284 10.009039 2.538993 15 C 1.294806 4.923763 6.454158 8.844156 2.525775 16 C 5.503393 4.074000 4.243035 12.870100 2.558148 17 C 5.433194 3.603210 4.520607 12.107348 2.540244 18 C 1.375602 6.059658 7.810456 6.845168 4.387783 19 C 6.825222 4.961067 4.703903 14.153543 3.846275 20 C 6.768044 4.570371 4.956938 13.451838 3.829383 21 C 6.077108 2.197288 1.320604 12.465439 3.520352 22 C 2.309027 6.450712 7.899288 7.753629 4.738970 23 C 7.344331 5.143725 5.022597 14.391901 4.310510 24 C 2.447715 6.828997 8.740644 5.378871 5.501716 25 C 6.504368 1.320374 1.351967 12.056279 4.057656 26 C 3.733668 7.964332 9.783082 4.820105 6.772574 27 C 2.818810 6.726150 8.820999 4.821161 5.583858 28 C 4.864076 8.859522 10.766911 3.501709 7.874924 29 C 4.200173 7.760731 9.897596 3.502326 6.875016 30 C 5.054680 8.772040 10.823430 2.586346 7.923621 31 C 6.447316 9.923570 12.000376 1.159432 9.242827 32 H 3.318513 4.918136 5.905806 10.903840 2.133096 33 H 3.009299 2.714331 4.196647 9.447906 2.149972 34 H 3.970126 3.295145 3.911263 11.019856 2.194021 35 H 2.724919 5.315170 7.083203 9.201405 2.808496 36 H 4.012175 5.451106 6.766306 10.954635 2.749904 37 H 3.220517 6.383692 7.831296 10.052175 3.485320 38 H 3.785403 2.023709 4.124754 9.701151 1.926958 39 H 5.190211 3.553059 4.895173 11.388046 2.706831 40 H 7.567111 5.763453 5.184493 15.004705 4.704684 41 H 7.498282 5.178852 5.597460 13.841101 4.699171 42 H 6.380144 3.221573 2.148080 13.024002 3.914666 43 H 3.348277 7.279869 8.623241 7.724595 5.746872 44 H 7.235162 2.096529 2.143890 12.302914 4.891474 45 H 4.094130 8.310500 9.963949 5.620194 7.047794 46 H 2.436317 6.033396 8.186786 5.638310 4.822949 47 H 5.827646 9.778998 11.618088 3.482617 8.843534 48 H 4.826863 7.952614 10.154617 3.483841 7.215693 11 12 13 14 15 11 C 0.000000 12 C 2.538332 0.000000 13 C 2.515766 2.524589 0.000000 14 C 1.526025 3.890144 3.056046 0.000000 15 C 1.500022 2.874124 3.847317 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844041 4.482841 17 C 3.536635 3.650108 1.392175 3.571939 4.870411 18 C 3.659602 4.394556 5.859306 4.258454 2.213747 19 C 4.437278 4.369051 2.443102 4.855175 5.814932 20 C 4.710690 4.804967 2.431594 4.632975 6.124948 21 C 4.792896 2.523497 3.431463 5.994562 5.374469 22 C 3.902165 4.470805 6.135976 4.769228 2.429484 23 C 5.049416 5.067309 2.784127 5.159031 6.496034 24 C 4.918521 5.535135 6.990659 5.288238 3.573483 25 C 5.581915 3.463481 3.999212 6.491244 6.155767 26 C 6.147304 6.638945 8.275038 6.577955 4.716045 27 C 5.190248 5.836621 7.009420 5.292751 4.106865 28 C 7.333151 7.781378 9.375356 7.636067 5.959617 29 C 6.548328 7.106788 8.274735 6.556226 5.488581 30 C 7.509684 7.990296 9.379770 7.630758 6.286761 31 C 8.881304 9.319013 10.677042 8.928583 7.695300 32 H 1.090549 2.804207 2.630065 2.153536 2.109214 33 H 2.846409 1.088556 3.443723 4.166259 2.623098 34 H 2.715432 1.085561 2.893357 4.193993 3.011098 35 H 2.152355 4.157825 3.520289 1.086954 2.717770 36 H 2.163876 4.222334 2.680973 1.088709 3.431959 37 H 2.157855 4.687464 3.995520 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753732 3.735306 39 H 3.714896 3.897701 2.124624 3.555822 4.884032 40 H 5.154904 5.039776 3.415740 5.647353 6.464770 41 H 5.585545 5.718325 3.413964 5.322378 6.973639 42 H 4.943567 2.859406 3.756026 6.230376 5.513561 43 H 4.933836 5.327188 7.129316 5.814307 3.485492 44 H 6.436399 4.443110 4.781294 7.211870 7.010413 45 H 6.334662 6.777472 8.535783 6.905208 4.843904 46 H 4.534673 5.273796 6.173960 4.508195 3.698186 47 H 8.271243 8.664140 10.352612 8.618357 6.853760 48 H 7.007783 7.566788 8.529131 6.864890 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616377 6.742691 0.000000 19 C 1.380283 2.780200 7.970815 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408037 4.183926 6.830078 4.136319 4.805874 22 C 6.629362 7.218007 1.368512 7.983014 8.491155 23 C 2.357883 2.380003 8.593964 1.383336 1.382129 24 C 7.884236 7.712989 1.466531 9.227958 9.081442 25 C 4.524540 4.140069 7.341911 5.119406 4.771187 26 C 9.088658 9.062315 2.503128 10.449568 10.429618 27 C 8.083618 7.493241 2.473753 9.371953 8.858387 28 C 10.279480 10.050053 3.768673 11.630498 11.427488 29 C 9.398935 8.655113 3.749947 10.668680 10.007289 30 C 10.423459 9.872598 4.258852 11.734940 11.240865 31 C 11.765869 11.086587 5.685746 13.061321 12.442744 32 H 2.761966 3.826884 4.305870 3.979019 4.792621 33 H 4.117499 4.453788 3.623431 5.440114 5.704456 34 H 2.948088 4.201560 4.643231 4.234827 5.203653 35 H 4.563075 3.784562 4.041440 5.579335 4.944269 36 H 3.389056 2.933426 5.317395 4.164082 3.785489 37 H 4.564710 4.566465 4.301982 5.517950 5.515590 38 H 3.951068 2.847705 4.891042 4.997439 4.156179 39 H 3.342784 1.079644 6.516413 3.859794 2.142973 40 H 2.146600 3.859020 8.635352 1.078871 3.402612 41 H 3.828561 2.159493 8.837102 3.391125 1.079587 42 H 3.348682 4.695136 7.058899 4.013347 5.210045 43 H 7.541536 8.249663 2.209994 8.886762 9.511146 44 H 5.392496 4.653824 8.080513 5.858776 5.166819 45 H 9.207566 9.450930 2.733346 10.575033 10.795975 46 H 7.326682 6.542225 2.658615 8.566893 7.892370 47 H 11.205722 11.074147 4.641507 12.567283 12.451734 48 H 9.739400 8.740313 4.614599 10.950962 10.054620 21 22 23 24 25 21 C 0.000000 22 C 6.790642 0.000000 23 C 4.761876 8.799300 0.000000 24 C 7.886295 2.532457 9.735854 0.000000 25 C 2.086434 7.654702 5.205121 8.112688 0.000000 26 C 8.909305 3.020018 11.032710 1.398887 9.209009 27 C 8.119680 3.764362 9.686127 1.398585 8.008369 28 C 9.988981 4.399599 12.127850 2.417356 10.085523 29 C 9.289162 4.943650 10.911636 2.417915 8.997999 30 C 10.165491 5.203435 12.077610 2.792527 9.993202 31 C 11.419168 6.606939 13.342029 4.219440 11.104255 32 H 4.767973 4.222394 4.826358 5.677431 5.908832 33 H 3.239566 3.778673 6.088962 4.650622 3.879576 34 H 2.642878 4.400806 5.188584 5.927343 4.126345 35 H 6.314420 4.843178 5.707561 4.821358 6.492527 36 H 5.973634 5.788565 4.300928 6.341778 6.424280 37 H 6.864322 4.693501 5.911394 5.330631 7.509958 38 H 3.744678 5.588613 5.044689 5.591329 3.222819 39 H 4.670499 7.182324 3.363508 7.316374 4.219304 40 H 4.586921 8.499827 2.156208 9.956164 5.816186 41 H 5.637982 9.353351 2.136689 9.739549 5.280758 42 H 1.077129 6.817873 4.894059 8.228509 3.142866 43 H 7.506549 1.076265 9.766452 2.938547 8.438333 44 H 3.127194 8.502538 5.730899 8.723115 1.077017 45 H 9.006341 2.722201 11.278176 2.156295 9.524883 46 H 7.535430 4.024990 8.783402 2.139035 7.321171 47 H 10.824898 5.058446 13.115065 3.397051 10.979406 48 H 9.656404 5.881786 11.060927 3.397835 9.151033 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799492 6.116269 8.060035 7.490504 8.366442 33 H 5.699342 4.992797 6.805597 6.224041 7.036320 34 H 6.921590 6.438012 8.156853 7.749764 8.526932 35 H 6.170796 4.572731 7.095831 5.753405 6.921176 36 H 7.649788 6.266577 8.689794 7.495003 8.626079 37 H 6.513934 5.464311 7.587812 6.704084 7.674484 38 H 6.889909 5.285975 7.752684 6.363175 7.526858 39 H 8.694258 6.918780 9.574091 7.988510 9.264283 40 H 11.120965 10.205874 12.350392 11.529941 12.542408 41 H 11.113007 9.383756 12.036150 10.452885 11.739908 42 H 9.186291 8.616995 10.345276 9.841873 10.648135 43 H 2.911301 4.307346 4.244285 5.305651 5.283324 44 H 9.822300 8.478738 10.597185 9.360054 10.388512 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861655 2.141588 3.387633 47 H 2.140513 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763166 0.000000 33 H 8.353832 3.321062 0.000000 34 H 9.896328 2.563567 1.772995 0.000000 35 H 8.156639 3.051466 4.239091 4.683860 0.000000 36 H 9.894939 2.504062 4.717410 4.515150 1.770931 37 H 8.972037 2.479231 4.892865 4.822441 1.768374 38 H 8.698516 4.021748 2.540860 3.480893 3.450644 39 H 10.410074 4.273451 4.487583 4.651950 3.447231 40 H 13.895274 4.515574 6.118433 4.701898 6.463236 41 H 12.877279 5.761172 6.552450 6.205403 5.490118 42 H 11.948048 4.685821 3.632260 2.541240 6.706199 43 H 6.616601 5.156179 4.594612 5.161000 5.901276 44 H 11.411865 6.843175 4.766499 5.174297 7.101724 45 H 4.570689 6.835724 5.863916 6.895693 6.655780 46 H 4.585742 5.542420 4.546552 5.975125 3.686213 47 H 2.666959 8.938338 7.671301 8.973344 8.122379 48 H 2.667270 8.012594 6.738463 8.308634 5.950970 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931914 4.790587 0.000000 39 H 3.052693 4.603200 2.386698 0.000000 40 H 4.987668 6.187942 5.968680 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208407 6.989258 4.556678 5.338011 4.228537 43 H 6.830616 5.666816 6.563637 8.233906 9.337645 44 H 7.101280 8.264533 3.740177 4.576363 6.584159 45 H 7.984625 6.762902 7.384458 9.194487 11.159272 46 H 5.409871 4.812726 4.422602 5.913487 9.450832 47 H 9.684523 8.516955 8.763521 10.624097 13.250554 48 H 7.715659 7.083134 6.483014 7.969892 11.868080 41 42 43 44 45 41 H 0.000000 42 H 6.128259 0.000000 43 H 10.392200 7.464408 0.000000 44 H 5.476635 4.155445 9.289771 0.000000 45 H 11.552508 9.163638 2.249079 10.215528 0.000000 46 H 8.370985 8.092567 4.774356 7.764098 4.281443 47 H 13.082156 11.136264 4.693234 11.498774 2.449256 48 H 10.394280 10.294859 6.323545 9.404136 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474827 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898410 0.0621365 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9249917357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8851708365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1607 984. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1453 483. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000588 -0.000003267 -0.000002179 2 9 0.000000422 -0.000003557 -0.000000871 3 9 0.000000106 -0.000000205 -0.000000703 4 8 -0.000000083 0.000001367 0.000000642 5 7 -0.000000370 -0.000001816 0.000002911 6 7 0.000000395 0.000000203 -0.000001311 7 7 -0.000001304 -0.000000250 0.000004022 8 7 -0.000001071 -0.000002158 0.000004753 9 7 -0.000000394 0.000005248 0.000000594 10 6 -0.000000027 -0.000000407 -0.000000052 11 6 0.000000522 -0.000000592 -0.000001950 12 6 -0.000000176 -0.000001888 0.000001383 13 6 0.000000047 -0.000000311 -0.000000314 14 6 0.000000691 0.000001000 -0.000003153 15 6 0.000000376 -0.000001144 -0.000001728 16 6 0.000000364 -0.000001897 -0.000000609 17 6 -0.000000115 0.000001332 0.000000075 18 6 0.000000467 -0.000000507 -0.000001302 19 6 0.000000133 -0.000001924 -0.000000848 20 6 -0.000000026 0.000001400 -0.000000057 21 6 -0.000000648 -0.000003093 0.000003746 22 6 0.000000599 -0.000002539 -0.000001789 23 6 0.000000238 -0.000000185 -0.000000576 24 6 0.000000105 0.000000608 -0.000000921 25 6 -0.000001146 -0.000000518 0.000005438 26 6 0.000000199 -0.000000070 -0.000001045 27 6 -0.000000039 0.000002498 -0.000000354 28 6 0.000000066 0.000001114 -0.000000628 29 6 -0.000000160 0.000003709 -0.000000085 30 6 -0.000000111 0.000002994 -0.000000036 31 6 -0.000000263 0.000004177 0.000000230 32 1 0.000000642 -0.000001868 -0.000002463 33 1 -0.000000309 -0.000001677 0.000001679 34 1 -0.000000035 -0.000003311 0.000000847 35 1 0.000000530 0.000002281 -0.000002684 36 1 0.000000709 0.000001322 -0.000003326 37 1 0.000001054 0.000000726 -0.000004568 38 1 -0.000000549 0.000001449 0.000001938 39 1 -0.000000275 0.000002572 0.000000444 40 1 0.000000425 -0.000003180 -0.000001125 41 1 -0.000000166 0.000002687 0.000000160 42 1 -0.000000590 -0.000004478 0.000003257 43 1 0.000000589 -0.000003419 -0.000001672 44 1 -0.000001523 0.000000309 0.000006391 45 1 0.000000383 -0.000001527 -0.000001293 46 1 -0.000000054 0.000003040 -0.000000474 47 1 0.000000109 0.000000578 -0.000000623 48 1 -0.000000322 0.000005174 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000056 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= -4.05D-11 DEPred=-2.33D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.11368772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 0.00000 0.00000 2.55134 R8 2.73041 0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 -0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 0.00000 0.00000 0.00000 0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 -0.00000 0.00000 -0.00000 -0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 0.00000 0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 -0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 -0.00000 0.00000 -0.00000 -0.00000 2.03372 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91594 A31 1.93008 0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 -0.00000 -0.00000 2.11757 A38 2.17888 0.00000 0.00000 0.00000 0.00000 2.17888 A39 2.07524 -0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 0.00000 0.00000 2.05910 A44 2.09488 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 -0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A61 2.08348 -0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 -0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 -0.00000 -0.00000 2.00416 A67 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 -0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00001 -0.00001 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 -0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00001 0.00001 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00001 0.00001 -1.01275 D11 1.06231 0.00000 0.00000 0.00000 0.00000 1.06231 D12 3.13015 0.00000 0.00000 0.00000 0.00000 3.13015 D13 1.96865 0.00000 0.00000 0.00001 0.00001 1.96866 D14 -2.23948 0.00000 0.00000 0.00001 0.00001 -2.23947 D15 -0.17163 -0.00000 0.00000 0.00001 0.00001 -0.17162 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00001 -0.00001 -3.01556 D19 0.13193 -0.00000 0.00000 -0.00001 -0.00001 0.13193 D20 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D21 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D22 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D23 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13845 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13216 -0.00000 0.00000 0.00000 0.00000 3.13216 D26 0.01731 -0.00000 0.00000 -0.00000 -0.00000 0.01731 D27 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.92047 -0.00000 0.00000 0.00001 0.00001 -0.92047 D31 1.23290 -0.00000 0.00000 0.00001 0.00001 1.23290 D32 -3.00054 -0.00000 0.00000 0.00001 0.00001 -3.00053 D33 -2.98169 0.00000 0.00000 0.00001 0.00001 -2.98168 D34 -0.82832 0.00000 0.00000 0.00001 0.00001 -0.82831 D35 1.22144 0.00000 0.00000 0.00001 0.00001 1.22144 D36 1.17438 0.00000 0.00000 0.00001 0.00001 1.17438 D37 -2.95544 0.00000 0.00000 0.00001 0.00001 -2.95543 D38 -0.90569 0.00000 0.00000 0.00001 0.00001 -0.90568 D39 1.28834 0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 0.00000 0.00000 0.00000 0.00000 -2.89777 D42 -2.94925 -0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91596 -0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 -0.00000 0.00000 0.00000 0.00000 -3.03833 D49 0.10362 -0.00000 0.00000 0.00000 0.00000 0.10363 D50 1.18571 0.00000 0.00000 0.00000 0.00000 1.18571 D51 -1.95551 0.00000 0.00000 0.00000 0.00000 -1.95551 D52 -0.93555 -0.00000 0.00000 0.00000 0.00000 -0.93555 D53 2.20641 -0.00000 0.00000 0.00000 0.00000 2.20642 D54 1.12704 -0.00000 0.00000 -0.00000 -0.00000 1.12704 D55 -0.97208 -0.00000 0.00000 0.00000 0.00000 -0.97208 D56 -3.06676 -0.00000 0.00000 0.00000 0.00000 -3.06676 D57 -1.04040 -0.00000 0.00000 -0.00000 -0.00000 -1.04040 D58 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D59 1.04899 -0.00000 0.00000 -0.00000 -0.00000 1.04899 D60 -3.11231 -0.00000 0.00000 -0.00000 -0.00000 -3.11231 D61 1.07176 0.00000 0.00000 0.00000 0.00000 1.07176 D62 -1.02292 -0.00000 0.00000 -0.00000 -0.00000 -1.02292 D63 1.84714 0.00000 0.00000 0.00003 0.00003 1.84717 D64 -1.28748 0.00000 0.00000 0.00003 0.00003 -1.28745 D65 -2.27404 0.00000 0.00000 0.00003 0.00003 -2.27401 D66 0.87453 0.00000 0.00000 0.00003 0.00003 0.87456 D67 -0.18420 0.00000 0.00000 0.00003 0.00003 -0.18417 D68 2.96437 0.00000 0.00000 0.00003 0.00003 2.96440 D69 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D72 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D73 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D74 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D75 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D76 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 D77 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D78 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D80 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13840 D87 -3.14078 -0.00000 0.00000 -0.00001 -0.00001 -3.14079 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05889 0.00000 0.00000 0.00006 0.00006 -3.05883 D90 0.08251 0.00000 0.00000 0.00006 0.00006 0.08257 D91 0.08573 0.00000 0.00000 0.00006 0.00006 0.08580 D92 -3.05606 0.00000 0.00000 0.00006 0.00006 -3.05599 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00001 0.00001 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.677291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743666 -1.570532 2.601825 2 9 0 -3.556452 -0.945734 1.733666 3 9 0 -6.924682 -0.955648 -1.506369 4 8 0 -0.782365 0.315520 -1.214396 5 7 0 -2.183169 1.986171 0.810075 6 7 0 1.563170 -1.044163 0.236820 7 7 0 -1.974602 2.727559 -0.298817 8 7 0 -3.796940 3.457354 0.804316 9 7 0 8.658681 0.774930 -1.744818 10 6 0 -1.502783 -0.184674 -0.115635 11 6 0 -0.864161 -1.546713 0.272605 12 6 0 -1.375805 0.813209 1.054978 13 6 0 -2.968340 -0.395545 -0.486549 14 6 0 -0.773681 -2.474271 -0.935784 15 6 0 0.491469 -1.365358 0.888596 16 6 0 -3.929329 -0.768445 0.445795 17 6 0 -3.407587 -0.220056 -1.795906 18 6 0 2.655851 -0.935384 1.065371 19 6 0 -5.260859 -0.963139 0.138707 20 6 0 -4.734916 -0.405275 -2.157406 21 6 0 -3.278535 2.424613 1.443611 22 6 0 2.396175 -1.184084 2.385803 23 6 0 -5.638407 -0.773932 -1.178592 24 6 0 3.952377 -0.572936 0.483682 25 6 0 -2.967381 3.596913 -0.254064 26 6 0 5.120588 -0.540811 1.252535 27 6 0 4.028766 -0.250216 -0.875015 28 6 0 6.331268 -0.193808 0.685543 29 6 0 5.234887 0.097464 -1.453338 30 6 0 6.394904 0.127992 -0.674320 31 6 0 7.643790 0.485087 -1.264957 32 1 0 -1.519393 -1.987159 1.024919 33 1 0 -0.332454 1.112518 1.137360 34 1 0 -1.699275 0.378659 1.995709 35 1 0 -0.097715 -2.051159 -1.674374 36 1 0 -1.754219 -2.608797 -1.389362 37 1 0 -0.395104 -3.448640 -0.632380 38 1 0 -1.020614 1.253136 -1.304492 39 1 0 -2.679147 0.062789 -2.540892 40 1 0 -5.972220 -1.247795 0.898245 41 1 0 -5.068752 -0.268266 -3.174898 42 1 0 -3.646945 1.972274 2.349079 43 1 0 3.070680 -1.162195 3.224200 44 1 0 -3.088481 4.355628 -1.008817 45 1 0 5.089030 -0.794187 2.302657 46 1 0 3.126080 -0.275573 -1.466774 47 1 0 7.228949 -0.172731 1.286093 48 1 0 5.285578 0.346224 -2.503458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431149 0.000000 3 F 8.721174 4.673638 0.000000 4 O 4.522113 4.239976 6.279266 0.000000 5 N 4.942353 3.366748 6.041702 2.975199 0.000000 6 N 2.557714 5.334864 8.665459 3.075110 4.852484 7 N 5.854595 4.486237 6.287089 2.842120 1.350110 8 N 7.009120 4.506519 5.881889 4.799373 2.183729 9 N 9.329629 12.816787 15.680975 9.467088 11.204477 10 C 3.788367 2.866476 5.650268 1.405870 2.456101 11 C 2.830360 3.121587 6.343817 2.384487 3.809189 12 C 3.545012 2.882659 6.362341 2.397900 1.444871 13 C 4.969671 2.361766 4.123880 2.411196 2.823171 14 C 3.953955 4.148036 6.361336 2.803682 4.993017 15 C 1.743804 4.156428 7.804038 2.978351 4.288659 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196508 3.606473 3.604841 2.741676 3.627365 18 C 2.533882 6.248154 9.919721 4.310849 5.658336 19 C 6.518450 2.334353 2.339794 4.850028 4.315245 20 C 7.350031 4.101380 2.349859 4.126921 4.586542 21 C 5.786254 3.394202 5.781257 4.212379 1.339189 22 C 1.710787 5.992984 10.103442 5.031239 5.788248 23 C 7.460361 3.584035 1.339761 4.976881 4.848881 24 C 3.972098 7.621283 11.064230 5.107896 6.655861 25 C 6.973554 4.993368 6.160707 4.057594 2.083716 26 C 4.694502 8.699797 12.364148 6.454758 7.741205 27 C 4.962210 8.051366 10.994283 4.856152 6.813889 28 C 6.065377 9.971507 13.457529 7.380579 8.789963 29 C 6.276753 9.409192 12.205202 6.025940 7.982343 30 C 6.749415 10.294696 13.389471 7.200002 8.901662 31 C 8.172471 11.682654 14.641528 8.428012 10.155202 32 H 2.789559 2.395099 6.057110 3.295463 4.034118 33 H 3.240594 3.871194 7.397573 2.523566 2.072566 34 H 3.183501 2.296038 6.430381 3.339085 2.055231 35 H 4.384610 4.979916 6.916346 2.506291 5.178961 36 H 4.821514 3.970784 5.429574 3.086543 5.112265 37 H 3.909497 4.675129 7.043738 3.828527 5.900426 38 H 5.132747 4.527241 6.306941 0.971598 2.521957 39 H 6.389907 4.478686 4.486872 2.328357 3.895430 40 H 6.936099 2.573928 2.602825 5.817371 4.982290 41 H 8.297627 5.180735 2.588621 4.749472 5.411939 42 H 5.647372 2.983571 5.846432 4.863024 2.123997 43 H 2.443171 6.796133 11.060208 6.060589 6.583550 44 H 7.927260 5.987041 6.570666 4.656491 3.121264 45 H 4.424297 8.665511 12.604127 6.933570 7.927362 46 H 4.889408 7.439635 10.073821 3.960937 6.203841 47 H 6.763424 10.822326 14.447701 8.406663 9.668268 48 H 7.096959 9.889584 12.319882 6.203430 8.333733 6 7 8 9 10 6 N 0.000000 7 N 5.198906 0.000000 8 N 7.022570 2.251759 0.000000 9 N 7.588298 10.907355 12.993690 0.000000 10 C 3.203594 2.955887 4.401571 10.335881 0.000000 11 C 2.479067 4.452977 5.824482 10.007225 1.553615 12 C 3.571665 2.419928 3.593915 10.417832 1.543447 13 C 4.634496 3.282764 4.147015 11.753335 1.526402 14 C 2.980114 5.376520 6.881294 10.009061 2.538993 15 C 1.294806 4.923761 6.454154 8.844154 2.525774 16 C 5.503384 4.073997 4.243046 12.870074 2.558147 17 C 5.433190 3.603215 4.520630 12.107330 2.540244 18 C 1.375602 6.059641 7.810429 6.845167 4.387776 19 C 6.825216 4.961065 4.703919 14.153521 3.846275 20 C 6.768041 4.570375 4.956964 13.451824 3.829383 21 C 6.077077 2.197288 1.320604 12.465339 3.520358 22 C 2.309027 6.450723 7.899286 7.753629 4.738975 23 C 7.344327 5.143726 5.022620 14.391884 4.310510 24 C 2.447714 6.828957 8.740593 5.378871 5.501700 25 C 6.504340 1.320374 1.351967 12.056171 4.057660 26 C 3.733665 7.964336 9.783073 4.820105 6.772574 27 C 2.818810 6.726038 8.820879 4.821162 5.583815 28 C 4.864073 8.859505 10.766879 3.501709 7.874917 29 C 4.200172 7.760609 9.897462 3.502326 6.874972 30 C 5.054678 8.771966 10.823341 2.586346 7.923594 31 C 6.447315 9.923486 12.000273 1.159432 9.242798 32 H 3.318514 4.918136 5.905811 10.903842 2.133095 33 H 3.009259 2.714334 4.196646 9.447827 2.149971 34 H 3.970097 3.295146 3.911263 11.019793 2.194021 35 H 2.724930 5.315167 7.083211 9.201425 2.808496 36 H 4.012184 5.451105 6.766322 10.954655 2.749904 37 H 3.220537 6.383692 7.831305 10.052219 3.485320 38 H 3.785388 2.023709 4.124759 9.701099 1.926957 39 H 5.190210 3.553067 4.895197 11.388030 2.706832 40 H 7.567104 5.763449 5.184504 15.004682 4.704684 41 H 7.498281 5.178858 5.597489 13.841091 4.699171 42 H 6.380112 3.221573 2.148081 13.023903 3.914674 43 H 3.348277 7.279884 8.623240 7.724594 5.746879 44 H 7.235137 2.096529 2.143890 12.302801 4.891477 45 H 4.094125 8.310551 9.963990 5.620195 7.047811 46 H 2.436319 6.033232 8.186623 5.638310 4.822884 47 H 5.827643 9.779007 11.618084 3.482617 8.843536 48 H 4.826863 7.952447 10.154439 3.483841 7.215635 11 12 13 14 15 11 C 0.000000 12 C 2.538330 0.000000 13 C 2.515765 2.524591 0.000000 14 C 1.526025 3.890142 3.056050 0.000000 15 C 1.500022 2.874117 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844049 4.482837 17 C 3.536633 3.650111 1.392175 3.571940 4.870411 18 C 3.659602 4.394534 5.859301 4.258460 2.213747 19 C 4.437279 4.369052 2.443102 4.855184 5.814928 20 C 4.710688 4.804970 2.431594 4.632978 6.124948 21 C 4.792900 2.523498 3.431476 5.994570 5.374462 22 C 3.902165 4.470806 6.135978 4.769225 2.429485 23 C 5.049415 5.067310 2.784127 5.159038 6.496032 24 C 4.918520 5.535097 6.990647 5.288249 3.573482 25 C 5.581917 3.463482 3.999221 6.491250 6.155765 26 C 6.147302 6.638939 8.275039 6.577948 4.716044 27 C 5.190248 5.836534 7.009388 5.292788 4.106864 28 C 7.333149 7.781358 9.375351 7.636066 5.959615 29 C 6.548327 7.106700 8.274701 6.556262 5.488580 30 C 7.509682 7.990238 9.379749 7.630776 6.286759 31 C 8.881302 9.318951 10.677019 8.928603 7.695299 32 H 1.090549 2.804208 2.630061 2.153536 2.109214 33 H 2.846406 1.088556 3.443723 4.166253 2.623090 34 H 2.715431 1.085561 2.893359 4.193994 3.011089 35 H 2.152355 4.157821 3.520295 1.086954 2.717770 36 H 2.163876 4.222336 2.680978 1.088709 3.431960 37 H 2.157855 4.687463 3.995523 1.088472 2.727534 38 H 3.217277 2.426272 2.679705 3.753729 3.735310 39 H 3.714893 3.897705 2.124624 3.555818 4.884034 40 H 5.154905 5.039776 3.415740 5.647364 6.464765 41 H 5.585543 5.718329 3.413964 5.322380 6.973639 42 H 4.943571 2.859407 3.756042 6.230387 5.513553 43 H 4.933836 5.327192 7.129318 5.814303 3.485492 44 H 6.436402 4.443111 4.781301 7.211875 7.010413 45 H 6.334658 6.777501 8.535796 6.905184 4.843901 46 H 4.534673 5.273675 6.173912 4.508254 3.698185 47 H 8.271241 8.664138 10.352614 8.618347 6.853758 48 H 7.007783 7.566674 8.529086 6.864940 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616368 6.742690 0.000000 19 C 1.380283 2.780200 7.970807 0.000000 20 C 2.749094 1.388089 8.080268 2.420736 0.000000 21 C 3.408048 4.183946 6.830049 4.136333 4.805896 22 C 6.629358 7.218011 1.368512 7.983009 8.491157 23 C 2.357883 2.380003 8.593961 1.383336 1.382129 24 C 7.884222 7.712984 1.466531 9.227946 9.081438 25 C 4.524544 4.140086 7.341890 5.119413 4.771205 26 C 9.088654 9.062320 2.503127 10.449565 10.429622 27 C 8.083587 7.493217 2.473752 9.371928 8.858369 28 C 10.279471 10.050053 3.768673 11.630490 11.427489 29 C 9.398902 8.655087 3.749946 10.668653 10.007269 30 C 10.423437 9.872584 4.258851 11.734922 11.240854 31 C 11.765844 11.086571 5.685745 13.061301 12.442731 32 H 2.761963 3.826877 4.305871 3.979015 4.792613 33 H 4.117499 4.453790 3.623403 5.440114 5.704459 34 H 2.948088 4.201564 4.643206 4.234827 5.203656 35 H 4.563083 3.784568 4.041446 5.579346 4.944278 36 H 3.389070 2.933425 5.317400 4.164097 3.785492 37 H 4.564718 4.566465 4.301993 5.517958 5.515591 38 H 3.951066 2.847705 4.891039 4.997437 4.156180 39 H 3.342783 1.079644 6.516416 3.859794 2.142973 40 H 2.146600 3.859020 8.635343 1.078871 3.402612 41 H 3.828561 2.159493 8.837104 3.391125 1.079587 42 H 3.348697 4.695157 7.058867 4.013367 5.210069 43 H 7.541532 8.249669 2.209993 8.886756 9.511148 44 H 5.392499 4.653840 8.080495 5.858782 5.166837 45 H 9.207573 9.450944 2.733345 10.575038 10.795987 46 H 7.326639 6.542187 2.658613 8.566858 7.892341 47 H 11.205719 11.074153 4.641507 12.567281 12.451740 48 H 9.739357 8.740276 4.614599 10.950927 10.054591 21 22 23 24 25 21 C 0.000000 22 C 6.790637 0.000000 23 C 4.761895 8.799298 0.000000 24 C 7.886245 2.532456 9.735847 0.000000 25 C 2.086434 7.654708 5.205134 8.112642 0.000000 26 C 8.909293 3.020020 11.032711 1.398886 9.209008 27 C 8.119568 3.764359 9.686108 1.398585 8.008249 28 C 9.988949 4.399601 12.127847 2.417355 10.085499 29 C 9.289041 4.943648 10.911615 2.417915 8.997866 30 C 10.165408 5.203435 12.077597 2.792526 9.993118 31 C 11.419075 6.606939 13.342014 4.219440 11.104157 32 H 4.767978 4.222393 4.826351 5.677432 5.908835 33 H 3.239564 3.778678 6.088963 4.650574 3.879577 34 H 2.642877 4.400801 5.188586 5.927304 4.126346 35 H 6.314426 4.843175 5.707572 4.821369 6.492532 36 H 5.973649 5.788562 4.300938 6.341788 6.424289 37 H 6.864329 4.693493 5.911400 5.330653 7.509963 38 H 3.744681 5.588628 5.044688 5.591310 3.222823 39 H 4.670519 7.182333 3.363508 7.316372 4.219324 40 H 4.586932 8.499819 2.156208 9.956151 5.816190 41 H 5.638005 9.353355 2.136689 9.739548 5.280780 42 H 1.077129 6.817862 4.894082 8.228457 3.142867 43 H 7.506545 1.076265 9.766450 2.938547 8.438342 44 H 3.127194 8.502546 5.730911 8.723072 1.077017 45 H 9.006374 2.722206 11.278184 2.156294 9.524932 46 H 7.535280 4.024985 8.783374 2.139035 7.321002 47 H 10.824889 5.058449 13.115067 3.397051 10.979410 48 H 9.656246 5.881783 11.060898 3.397835 9.150851 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398868 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799490 6.116272 8.060034 7.490507 8.366443 33 H 5.699336 4.992689 6.805573 6.223933 7.036251 34 H 6.921579 6.437934 8.156830 7.749684 8.526877 35 H 6.170789 4.572769 7.095829 5.753441 6.921193 36 H 7.649782 6.266608 8.689793 7.495035 8.626095 37 H 6.513926 5.464377 7.587815 6.704150 7.674520 38 H 6.889920 5.285902 7.752680 6.363098 7.526817 39 H 8.694267 6.918758 9.574095 7.988486 9.264272 40 H 11.120959 10.205848 12.350383 11.529914 12.542389 41 H 11.113014 9.383742 12.036154 10.452870 11.739903 42 H 9.186274 8.616889 10.345240 9.841759 10.648054 43 H 2.911305 4.307342 4.244288 5.305647 5.283323 44 H 9.822303 8.478615 10.597164 9.359915 10.388425 45 H 1.080717 3.393768 2.125715 3.863135 3.379070 46 H 3.382759 1.079660 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399240 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353757 3.321064 0.000000 34 H 9.896268 2.563570 1.772995 0.000000 35 H 8.156658 3.051466 4.239081 4.683858 0.000000 36 H 9.894957 2.504063 4.717407 4.515155 1.770931 37 H 8.972077 2.479232 4.892859 4.822441 1.768374 38 H 8.698468 4.021747 2.540862 3.480894 3.450640 39 H 10.410060 4.273444 4.487587 4.651954 3.447233 40 H 13.895253 4.515571 6.118432 4.701898 6.463248 41 H 12.877272 5.761164 6.552454 6.205406 5.490126 42 H 11.947956 4.685828 3.632257 2.541239 6.706207 43 H 6.616600 5.156178 4.594621 5.160997 5.901272 44 H 11.411762 6.843177 4.766500 5.174297 7.101729 45 H 4.570690 6.835719 5.863952 6.895714 6.655756 46 H 4.585742 5.542425 4.546402 5.975020 3.686280 47 H 2.666959 8.938336 7.671298 8.973337 8.122369 48 H 2.667270 8.012599 6.738327 8.308534 5.951022 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931909 4.790585 0.000000 39 H 3.052684 4.603195 2.386701 0.000000 40 H 4.987685 6.187953 5.968678 4.938585 0.000000 41 H 4.433097 6.198562 4.711741 2.494348 4.285583 42 H 6.208426 6.989269 4.556682 5.338031 4.228554 43 H 6.830613 5.666807 6.563655 8.233916 9.337636 44 H 7.101287 8.264538 3.740181 4.576383 6.584162 45 H 7.984603 6.762861 7.384498 9.194506 11.159274 46 H 5.409921 4.812827 4.422483 5.913448 9.450799 47 H 9.684513 8.516942 8.763534 10.624107 13.250550 48 H 7.715705 7.083225 6.482905 7.969854 11.868045 41 42 43 44 45 41 H 0.000000 42 H 6.128284 0.000000 43 H 10.392204 7.464397 0.000000 44 H 5.476657 4.155445 9.289783 0.000000 45 H 11.552521 9.163663 2.249091 10.215583 0.000000 46 H 8.370962 8.092429 4.774349 7.763924 4.281442 47 H 13.082164 11.136250 4.693240 11.498783 2.449258 48 H 10.394257 10.294713 6.323540 9.403942 4.943471 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898394 0.0621370 0.0603702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9259951392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8861742516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3321 2783. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000741 -0.000003391 -0.000001949 2 9 0.000000371 -0.000003515 -0.000000950 3 9 0.000000243 -0.000000184 -0.000000666 4 8 -0.000000367 0.000001446 0.000000606 5 7 -0.000000891 -0.000001833 0.000003117 6 7 0.000000248 0.000000157 -0.000001506 7 7 -0.000000555 -0.000000221 0.000004009 8 7 -0.000001130 -0.000002535 0.000005556 9 7 -0.000000415 0.000005164 0.000000582 10 6 0.000000069 -0.000000257 0.000000033 11 6 0.000000460 -0.000000731 -0.000001890 12 6 -0.000000275 -0.000001906 0.000001311 13 6 0.000000078 -0.000000296 -0.000000071 14 6 0.000000725 0.000001054 -0.000003247 15 6 0.000000579 -0.000000972 -0.000001806 16 6 0.000000127 -0.000001892 -0.000000670 17 6 -0.000000057 0.000001363 0.000000077 18 6 0.000000219 -0.000000698 -0.000001361 19 6 0.000000461 -0.000001889 -0.000000773 20 6 -0.000000080 0.000001420 -0.000000115 21 6 -0.000000800 -0.000003005 0.000003631 22 6 0.000000435 -0.000002441 -0.000001507 23 6 0.000000029 -0.000000268 -0.000000474 24 6 0.000000274 0.000000633 -0.000000933 25 6 -0.000001305 -0.000000739 0.000005095 26 6 0.000000277 -0.000000032 -0.000000875 27 6 0.000000021 0.000002518 -0.000000642 28 6 0.000000095 0.000001129 -0.000000538 29 6 -0.000000154 0.000003675 -0.000000100 30 6 -0.000000122 0.000003015 -0.000000251 31 6 -0.000000334 0.000004252 0.000000318 32 1 0.000000734 -0.000001940 -0.000002495 33 1 -0.000000320 -0.000001663 0.000001692 34 1 0.000000005 -0.000003270 0.000000699 35 1 0.000000505 0.000002234 -0.000002647 36 1 0.000000731 0.000001335 -0.000003300 37 1 0.000001038 0.000000742 -0.000004551 38 1 -0.000000515 0.000001452 0.000001914 39 1 -0.000000185 0.000002640 0.000000377 40 1 0.000000450 -0.000003179 -0.000001182 41 1 -0.000000171 0.000002704 0.000000090 42 1 -0.000000423 -0.000004338 0.000002923 43 1 0.000000557 -0.000003424 -0.000001669 44 1 -0.000001520 0.000000440 0.000006249 45 1 0.000000393 -0.000001475 -0.000001323 46 1 -0.000000039 0.000003006 -0.000000447 47 1 0.000000116 0.000000598 -0.000000592 48 1 -0.000000324 0.000005117 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001892 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 0.000000060 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -3.32D-11 DEPred=-2.68D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-5.88136727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48284 0.51716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29531 R2 3.23292 -0.00000 -0.00000 0.00000 -0.00000 3.23292 R3 2.55573 -0.00000 -0.00000 -0.00000 -0.00000 2.55573 R4 2.53178 -0.00000 -0.00000 0.00000 -0.00000 2.53178 R5 2.65671 -0.00000 -0.00000 -0.00000 -0.00000 2.65671 R6 1.83605 -0.00000 -0.00000 -0.00000 -0.00000 1.83605 R7 2.55134 0.00000 -0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 -0.00000 0.00000 -0.00000 2.73041 R9 2.53070 -0.00000 -0.00000 -0.00000 -0.00000 2.53070 R10 2.44683 -0.00000 -0.00000 0.00000 -0.00000 2.44683 R11 2.59951 0.00000 0.00000 0.00000 0.00000 2.59951 R12 2.49515 0.00000 0.00000 -0.00000 0.00000 2.49515 R13 2.49558 -0.00000 -0.00000 0.00000 -0.00000 2.49558 R14 2.55485 0.00000 0.00000 -0.00000 0.00000 2.55485 R15 2.19101 -0.00000 0.00000 0.00000 0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 0.00000 2.93591 R17 2.91669 -0.00000 -0.00000 0.00000 -0.00000 2.91669 R18 2.88448 -0.00000 -0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83463 0.00000 0.00000 -0.00000 0.00000 2.83463 R21 2.06084 -0.00000 -0.00000 -0.00000 -0.00000 2.06084 R22 2.05707 -0.00000 -0.00000 0.00000 -0.00000 2.05707 R23 2.05141 -0.00000 -0.00000 0.00000 -0.00000 2.05141 R24 2.62653 -0.00000 -0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 0.00000 0.00000 -0.00000 0.00000 2.63083 R26 2.05405 -0.00000 -0.00000 0.00000 -0.00000 2.05405 R27 2.05736 -0.00000 -0.00000 0.00000 -0.00000 2.05736 R28 2.05691 -0.00000 -0.00000 0.00000 -0.00000 2.05691 R29 2.60836 -0.00000 -0.00000 -0.00000 -0.00000 2.60836 R30 2.62311 0.00000 0.00000 0.00000 0.00000 2.62311 R31 2.04023 0.00000 0.00000 0.00000 0.00000 2.04023 R32 2.58611 0.00000 0.00000 0.00000 0.00000 2.58611 R33 2.77134 0.00000 0.00000 0.00000 0.00000 2.77134 R34 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R35 2.03877 -0.00000 -0.00000 -0.00000 -0.00000 2.03877 R36 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R37 2.04012 0.00000 0.00000 0.00000 0.00000 2.04012 R38 2.03548 -0.00000 -0.00000 0.00000 -0.00000 2.03548 R39 2.03385 -0.00000 -0.00000 0.00000 -0.00000 2.03385 R40 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R41 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R42 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 R43 2.61004 0.00000 -0.00000 -0.00000 -0.00000 2.61004 R44 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R45 2.61170 -0.00000 -0.00000 -0.00000 -0.00000 2.61170 R46 2.04026 -0.00000 -0.00000 0.00000 -0.00000 2.04026 R47 2.64348 0.00000 0.00000 -0.00000 0.00000 2.64348 R48 2.04137 0.00000 -0.00000 -0.00000 -0.00000 2.04137 R49 2.64119 -0.00000 -0.00000 -0.00000 -0.00000 2.64119 R50 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R51 2.69648 -0.00000 -0.00000 -0.00000 -0.00000 2.69648 A1 1.55986 -0.00000 -0.00000 0.00000 -0.00000 1.55986 A2 1.86519 0.00000 0.00000 -0.00000 0.00000 1.86519 A3 2.09288 -0.00000 -0.00000 0.00000 -0.00000 2.09288 A4 1.91253 0.00000 0.00000 -0.00000 0.00000 1.91253 A5 2.26874 -0.00000 -0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 -0.00000 -0.00000 -0.00000 -0.00000 1.95399 A7 1.79012 -0.00000 -0.00000 0.00000 -0.00000 1.79012 A8 1.79141 -0.00000 -0.00000 0.00000 -0.00000 1.79141 A9 1.87191 0.00000 -0.00000 -0.00000 -0.00000 1.87191 A10 1.89713 0.00000 0.00000 -0.00000 0.00000 1.89713 A11 1.92970 -0.00000 -0.00000 0.00000 -0.00000 1.92970 A12 1.92139 -0.00000 0.00000 -0.00000 0.00000 1.92139 A13 1.91164 0.00000 0.00000 -0.00000 0.00000 1.91164 A14 1.93115 -0.00000 -0.00000 0.00000 -0.00000 1.93115 A15 1.93839 0.00000 -0.00000 -0.00000 -0.00000 1.93839 A16 1.94778 -0.00000 0.00000 -0.00000 0.00000 1.94778 A17 1.85406 -0.00000 0.00000 -0.00000 0.00000 1.85406 A18 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A19 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A20 1.88445 0.00000 0.00000 0.00000 0.00000 1.88445 A21 1.92872 -0.00000 -0.00000 0.00000 -0.00000 1.92872 A22 1.90201 0.00000 -0.00000 0.00000 -0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 0.00000 1.88110 A24 1.89022 0.00000 0.00000 -0.00000 0.00000 1.89022 A25 1.95404 -0.00000 -0.00000 -0.00000 -0.00000 1.95404 A26 1.90719 -0.00000 -0.00000 -0.00000 -0.00000 1.90719 A27 2.13875 0.00000 0.00000 -0.00000 0.00000 2.13875 A28 2.11071 -0.00000 -0.00000 0.00000 -0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A31 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A32 1.92198 -0.00000 -0.00000 0.00000 -0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A34 1.89818 -0.00000 -0.00000 0.00000 -0.00000 1.89818 A35 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A36 1.98672 0.00000 0.00000 0.00000 0.00000 1.98672 A37 2.11757 0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 -0.00000 -0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 0.00000 2.07524 A40 2.04805 -0.00000 -0.00000 0.00000 -0.00000 2.04805 A41 2.15987 0.00000 -0.00000 -0.00000 -0.00000 2.15987 A42 2.12918 -0.00000 0.00000 -0.00000 0.00000 2.12918 A43 2.05910 0.00000 -0.00000 0.00000 -0.00000 2.05910 A44 2.09488 0.00000 0.00000 -0.00000 0.00000 2.09488 A45 1.99991 0.00000 -0.00000 -0.00000 -0.00000 1.99991 A46 2.07474 -0.00000 0.00000 -0.00000 0.00000 2.07474 A47 2.20853 0.00000 -0.00000 0.00000 -0.00000 2.20853 A48 2.04413 0.00000 0.00000 -0.00000 0.00000 2.04413 A49 2.11373 -0.00000 0.00000 0.00000 0.00000 2.11373 A50 2.12532 -0.00000 -0.00000 0.00000 -0.00000 2.12532 A51 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 A52 2.12258 0.00000 -0.00000 0.00000 -0.00000 2.12258 A53 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A54 1.92634 0.00000 0.00000 -0.00000 0.00000 1.92634 A55 2.14117 -0.00000 -0.00000 0.00000 -0.00000 2.14117 A56 2.21566 -0.00000 0.00000 0.00000 0.00000 2.21566 A57 1.92428 -0.00000 0.00000 -0.00000 0.00000 1.92428 A58 2.10783 -0.00000 -0.00000 0.00000 -0.00000 2.10783 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06741 0.00000 -0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 0.00000 0.00000 2.08348 A62 2.13230 -0.00000 -0.00000 0.00000 -0.00000 2.13230 A63 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A64 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A65 2.07491 0.00000 -0.00000 -0.00000 -0.00000 2.07491 A66 2.00416 -0.00000 0.00000 -0.00000 0.00000 2.00416 A67 2.12306 -0.00000 -0.00000 0.00000 -0.00000 2.12306 A68 2.15595 0.00000 0.00000 0.00000 0.00000 2.15595 A69 2.10849 -0.00000 0.00000 -0.00000 0.00000 2.10849 A70 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A71 2.07532 0.00000 -0.00000 0.00000 -0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 0.00000 2.10858 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0.00000 -0.00000 -3.14074 D115 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D120 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00159 D121 0.00074 0.00000 -0.00000 0.00000 -0.00000 0.00074 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 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 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 0.000029 0.000004 NO Predicted change in Energy=-2.249562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570510 2.601824 2 9 0 -3.556456 -0.945752 1.733660 3 9 0 -6.924676 -0.955655 -1.506385 4 8 0 -0.782366 0.315542 -1.214385 5 7 0 -2.183186 1.986169 0.810094 6 7 0 1.563175 -1.044158 0.236816 7 7 0 -1.974618 2.727568 -0.298791 8 7 0 -3.796970 3.457338 0.804335 9 7 0 8.658699 0.774883 -1.744829 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546703 0.272602 12 6 0 -1.375816 0.813211 1.054990 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773674 -2.474253 -0.935792 15 6 0 0.491473 -1.365346 0.888593 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407584 -0.220041 -1.795905 18 6 0 2.655855 -0.935374 1.065367 19 6 0 -5.260858 -0.963152 0.138695 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278561 2.424597 1.443625 22 6 0 2.396177 -1.184064 2.385802 23 6 0 -5.638403 -0.773935 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967405 3.596912 -0.254040 26 6 0 5.120587 -0.540773 1.252541 27 6 0 4.028783 -0.250265 -0.875030 28 6 0 6.331270 -0.193782 0.685547 29 6 0 5.234906 0.097404 -1.453355 30 6 0 6.394916 0.127968 -0.674328 31 6 0 7.643805 0.485050 -1.264966 32 1 0 -1.519386 -1.987157 1.024914 33 1 0 -0.332468 1.112526 1.137379 34 1 0 -1.699287 0.378653 1.995718 35 1 0 -0.097710 -2.051134 -1.674381 36 1 0 -1.754212 -2.608780 -1.389371 37 1 0 -0.395093 -3.448623 -0.632394 38 1 0 -1.020619 1.253157 -1.304474 39 1 0 -2.679143 0.062815 -2.540886 40 1 0 -5.972219 -1.247818 0.898229 41 1 0 -5.068745 -0.268246 -3.174902 42 1 0 -3.646973 1.972249 2.349087 43 1 0 3.070682 -1.162174 3.224199 44 1 0 -3.088506 4.355632 -1.008787 45 1 0 5.089022 -0.794108 2.302672 46 1 0 3.126103 -0.275650 -1.466797 47 1 0 7.228945 -0.172675 1.286104 48 1 0 5.285605 0.346124 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942341 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852500 7 N 5.854581 4.486239 6.287089 2.842120 1.350110 8 N 7.009109 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816804 15.680981 9.467105 11.204522 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545001 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148031 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248162 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786244 3.394201 5.781247 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064233 5.107902 6.655884 25 C 6.973540 4.993368 6.160700 4.057592 2.083716 26 C 4.694502 8.699802 12.364147 6.454754 7.741208 27 C 4.962212 8.051386 10.994291 4.856177 6.813945 28 C 6.065377 9.971515 13.457530 7.380581 8.789975 29 C 6.276754 9.409213 12.205211 6.025966 7.982401 30 C 6.749415 10.294711 13.389477 7.200016 8.901700 31 C 8.172471 11.682670 14.641534 8.428027 10.155244 32 H 2.789561 2.395099 6.057114 3.295463 4.034117 33 H 3.240578 3.871196 7.397572 2.523566 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384614 4.979912 6.916339 2.506293 5.178961 36 H 4.821519 3.970776 5.429568 3.086545 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647365 2.983567 5.846419 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060581 6.583547 44 H 7.927246 5.987041 6.570660 4.656488 3.121263 45 H 4.424296 8.665509 12.604124 6.933557 7.927342 46 H 4.889411 7.439661 10.073833 3.960978 6.203919 47 H 6.763423 10.822330 14.447700 8.406659 9.668269 48 H 7.096961 9.889609 12.319894 6.203466 8.333810 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907403 12.993748 0.000000 10 C 3.203601 2.955887 4.401568 10.335897 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571680 2.419928 3.593915 10.417867 1.543447 13 C 4.634500 3.282764 4.147008 11.753348 1.526402 14 C 2.980108 5.376521 6.881289 10.009049 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870087 2.558148 17 C 5.433192 3.603212 4.520618 12.107339 2.540244 18 C 1.375602 6.059650 7.810443 6.845167 4.387779 19 C 6.825219 4.961066 4.703911 14.153532 3.846275 20 C 6.768043 4.570373 4.956951 13.451831 3.829383 21 C 6.077093 2.197288 1.320604 12.465391 3.520355 22 C 2.309027 6.450717 7.899287 7.753629 4.738973 23 C 7.344329 5.143725 5.022608 14.391893 4.310510 24 C 2.447715 6.828978 8.740619 5.378871 5.501708 25 C 6.504354 1.320374 1.351967 12.056226 4.057658 26 C 3.733667 7.964334 9.783078 4.820105 6.772574 27 C 2.818810 6.726096 8.820941 4.821161 5.583837 28 C 4.864075 8.859514 10.766896 3.501709 7.874921 29 C 4.200172 7.760672 9.897531 3.502326 6.874995 30 C 5.054679 8.772004 10.823387 2.586346 7.923608 31 C 6.447316 9.923529 12.000326 1.159432 9.242813 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009279 2.714333 4.196646 9.447868 2.149971 34 H 3.970112 3.295145 3.911263 11.019826 2.194021 35 H 2.724925 5.315169 7.083207 9.201415 2.808496 36 H 4.012180 5.451106 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831300 10.052196 3.485320 38 H 3.785396 2.023709 4.124757 9.701126 1.926958 39 H 5.190210 3.553063 4.895184 11.388038 2.706831 40 H 7.567108 5.763451 5.184498 15.004694 4.704684 41 H 7.498281 5.178855 5.597474 13.841096 4.699171 42 H 6.380128 3.221573 2.148081 13.023954 3.914670 43 H 3.348277 7.279876 8.623241 7.724594 5.746875 44 H 7.235150 2.096529 2.143890 12.302859 4.891475 45 H 4.094128 8.310525 9.963969 5.620195 7.047803 46 H 2.436318 6.033316 8.186708 5.638310 4.822917 47 H 5.827644 9.779002 11.618086 3.482617 8.843535 48 H 4.826863 7.952533 10.154531 3.483841 7.215665 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394546 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535117 6.990653 5.288243 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638942 8.275039 6.577952 4.716045 27 C 5.190248 5.836579 7.009405 5.292769 4.106865 28 C 7.333150 7.781369 9.375354 7.636066 5.959616 29 C 6.548327 7.106745 8.274718 6.556243 5.488581 30 C 7.509683 7.990268 9.379760 7.630766 6.286760 31 C 8.881303 9.318983 10.677031 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777486 8.535789 6.905196 4.843903 46 H 4.534673 5.273737 6.173937 4.508223 3.698186 47 H 8.271242 8.664139 10.352613 8.618352 6.853759 48 H 7.007783 7.566733 8.529110 6.864914 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183936 6.830064 4.136326 4.805885 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524542 4.140077 7.341901 5.119409 4.771196 26 C 9.088656 9.062317 2.503127 10.449567 10.429620 27 C 8.083603 7.493229 2.473752 9.371940 8.858378 28 C 10.279476 10.050053 3.768673 11.630494 11.427489 29 C 9.398919 8.655100 3.749947 10.668667 10.007279 30 C 10.423448 9.872591 4.258851 11.734931 11.240860 31 C 11.765857 11.086580 5.685745 13.061311 12.442738 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389063 2.933425 5.317398 4.164089 3.785491 37 H 4.564714 4.566465 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695146 7.058884 4.013357 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653832 8.080505 5.858779 5.166828 45 H 9.207569 9.450937 2.733346 10.575036 10.795981 46 H 7.326661 6.542207 2.658614 8.566876 7.892356 47 H 11.205721 11.074150 4.641507 12.567282 12.451737 48 H 9.739379 8.740295 4.614599 10.950945 10.054606 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886271 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205128 8.112666 0.000000 26 C 8.909299 3.020019 11.032710 1.398887 9.209009 27 C 8.119626 3.764360 9.686118 1.398585 8.008311 28 C 9.988966 4.399600 12.127849 2.417355 10.085511 29 C 9.289104 4.943649 10.911626 2.417915 8.997935 30 C 10.165451 5.203435 12.077603 2.792527 9.993161 31 C 11.419123 6.606939 13.342022 4.219440 11.104208 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088962 4.650598 3.879576 34 H 2.642878 4.400804 5.188585 5.927324 4.126346 35 H 6.314423 4.843177 5.707566 4.821363 6.492529 36 H 5.973642 5.788564 4.300933 6.341783 6.424285 37 H 6.864325 4.693497 5.911397 5.330642 7.509961 38 H 3.744679 5.588620 5.044688 5.591320 3.222821 39 H 4.670509 7.182328 3.363508 7.316373 4.219313 40 H 4.586926 8.499823 2.156208 9.956157 5.816188 41 H 5.637993 9.353353 2.136689 9.739549 5.280769 42 H 1.077129 6.817867 4.894070 8.228483 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730905 8.723094 1.077017 45 H 9.006357 2.722203 11.278180 2.156294 9.524907 46 H 7.535357 4.024988 8.783388 2.139035 7.321090 47 H 10.824894 5.058448 13.115066 3.397051 10.979408 48 H 9.656327 5.881784 11.060913 3.397835 9.150945 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699339 4.992745 6.805585 6.223988 7.036287 34 H 6.921585 6.437975 8.156842 7.749725 8.526905 35 H 6.170793 4.572749 7.095830 5.753422 6.921184 36 H 7.649785 6.266592 8.689794 7.495019 8.626086 37 H 6.513930 5.464343 7.587813 6.704116 7.674502 38 H 6.889914 5.285940 7.752682 6.363138 7.526838 39 H 8.694262 6.918770 9.574093 7.988498 9.264278 40 H 11.120962 10.205862 12.350388 11.529928 12.542399 41 H 11.113011 9.383749 12.036152 10.452878 11.739906 42 H 9.186283 8.616944 10.345259 9.841818 10.648095 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822301 8.478678 10.597175 9.359986 10.388470 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353796 3.321063 0.000000 34 H 9.896299 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972057 2.479232 4.892862 4.822441 1.768374 38 H 8.698493 4.021748 2.540861 3.480893 3.450642 39 H 10.410068 4.273448 4.487585 4.651952 3.447232 40 H 13.895264 4.515573 6.118433 4.701898 6.463242 41 H 12.877276 5.761168 6.552452 6.205404 5.490122 42 H 11.948003 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594617 5.160999 5.901274 44 H 11.411815 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863933 6.895703 6.655768 46 H 4.585742 5.542423 4.546480 5.975074 3.686245 47 H 2.666959 8.938337 7.671299 8.973341 8.122374 48 H 2.667270 8.012596 6.738397 8.308586 5.950995 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603197 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338021 4.228545 43 H 6.830615 5.666811 6.563645 8.233911 9.337641 44 H 7.101283 8.264535 3.740179 4.576372 6.584160 45 H 7.984614 6.762882 7.384477 9.194497 11.159273 46 H 5.409895 4.812775 4.422544 5.913468 9.450816 47 H 9.684518 8.516949 8.763527 10.624102 13.250552 48 H 7.715681 7.083178 6.482962 7.969873 11.868063 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392202 7.464402 0.000000 44 H 5.476646 4.155445 9.289777 0.000000 45 H 11.552514 9.163650 2.249085 10.215554 0.000000 46 H 8.370974 8.092501 4.774352 7.764014 4.281442 47 H 13.082160 11.136257 4.693237 11.498778 2.449257 48 H 10.394269 10.294788 6.323543 9.404042 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9254777673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8856568737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-49054.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3419 2632. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55681466 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 0.000000646 -0.000003331 -0.000002077 2 9 0.000000397 -0.000003540 -0.000000898 3 9 0.000000158 -0.000000197 -0.000000684 4 8 -0.000000227 0.000001416 0.000000629 5 7 -0.000000490 -0.000001853 0.000002908 6 7 0.000000362 0.000000194 -0.000001377 7 7 -0.000001039 -0.000000222 0.000004057 8 7 -0.000001085 -0.000002228 0.000005007 9 7 -0.000000400 0.000005217 0.000000587 10 6 0.000000012 -0.000000334 -0.000000024 11 6 0.000000510 -0.000000649 -0.000001900 12 6 -0.000000237 -0.000001879 0.000001348 13 6 0.000000068 -0.000000294 -0.000000245 14 6 0.000000702 0.000001018 -0.000003199 15 6 0.000000435 -0.000001078 -0.000001759 16 6 0.000000291 -0.000001891 -0.000000611 17 6 -0.000000101 0.000001340 0.000000078 18 6 0.000000395 -0.000000593 -0.000001315 19 6 0.000000252 -0.000001912 -0.000000808 20 6 -0.000000030 0.000001410 -0.000000070 21 6 -0.000000733 -0.000003068 0.000003726 22 6 0.000000546 -0.000002479 -0.000001723 23 6 0.000000158 -0.000000211 -0.000000572 24 6 0.000000146 0.000000606 -0.000000906 25 6 -0.000001219 -0.000000661 0.000005327 26 6 0.000000206 -0.000000060 -0.000000997 27 6 -0.000000024 0.000002502 -0.000000443 28 6 0.000000077 0.000001101 -0.000000538 29 6 -0.000000209 0.000003703 -0.000000124 30 6 -0.000000130 0.000002994 -0.000000100 31 6 -0.000000231 0.000004227 0.000000237 32 1 0.000000684 -0.000001904 -0.000002481 33 1 -0.000000315 -0.000001672 0.000001686 34 1 -0.000000021 -0.000003301 0.000000792 35 1 0.000000523 0.000002263 -0.000002673 36 1 0.000000716 0.000001329 -0.000003315 37 1 0.000001048 0.000000731 -0.000004559 38 1 -0.000000531 0.000001442 0.000001928 39 1 -0.000000240 0.000002597 0.000000422 40 1 0.000000429 -0.000003180 -0.000001141 41 1 -0.000000168 0.000002691 0.000000135 42 1 -0.000000533 -0.000004438 0.000003158 43 1 0.000000568 -0.000003423 -0.000001672 44 1 -0.000001519 0.000000347 0.000006348 45 1 0.000000394 -0.000001512 -0.000001311 46 1 -0.000000042 0.000003035 -0.000000466 47 1 0.000000117 0.000000580 -0.000000616 48 1 -0.000000318 0.000005163 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006348 RMS 0.000001891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000023 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= 3.82D-11 DEPred=-2.25D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00265 0.00334 0.00354 0.00660 Eigenvalues --- 0.00822 0.00996 0.01416 0.01541 0.01597 Eigenvalues --- 0.01744 0.01884 0.01968 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02200 0.02229 0.02238 Eigenvalues --- 0.02242 0.02252 0.02259 0.02285 0.02298 Eigenvalues --- 0.02313 0.02321 0.02323 0.02334 0.02495 Eigenvalues --- 0.02533 0.02569 0.03256 0.03514 0.04124 Eigenvalues --- 0.04958 0.05237 0.05298 0.05566 0.05675 Eigenvalues --- 0.05756 0.05918 0.06011 0.06405 0.06533 Eigenvalues --- 0.07592 0.08179 0.08676 0.09284 0.12564 Eigenvalues --- 0.15003 0.15491 0.15615 0.15948 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16033 0.16077 0.16118 0.16856 0.17224 Eigenvalues --- 0.18155 0.20068 0.20938 0.22046 0.22214 Eigenvalues --- 0.22717 0.23205 0.23288 0.24011 0.24114 Eigenvalues --- 0.24330 0.24650 0.24771 0.25015 0.25074 Eigenvalues --- 0.25146 0.25928 0.26714 0.27452 0.28068 Eigenvalues --- 0.28935 0.29674 0.30229 0.30486 0.32328 Eigenvalues --- 0.33384 0.33739 0.33803 0.34766 0.34978 Eigenvalues --- 0.35054 0.35080 0.35332 0.35411 0.35838 Eigenvalues --- 0.35934 0.35947 0.35982 0.36063 0.36106 Eigenvalues --- 0.36188 0.36457 0.36553 0.36616 0.36788 Eigenvalues --- 0.37676 0.41544 0.42426 0.42929 0.43033 Eigenvalues --- 0.43669 0.44971 0.46171 0.46823 0.47172 Eigenvalues --- 0.47431 0.47470 0.48178 0.48383 0.48700 Eigenvalues --- 0.48910 0.50311 0.50565 0.51203 0.52849 Eigenvalues --- 0.53716 0.53960 0.56335 0.57340 0.62018 Eigenvalues --- 0.64217 0.65643 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-9.19121179D-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= 1.77881757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 -0.00000 0.00000 -0.00000 -0.00000 3.29531 R2 3.23292 0.00000 0.00000 0.00000 0.00000 3.23292 R3 2.55573 0.00000 0.00000 0.00000 0.00000 2.55573 R4 2.53178 0.00000 0.00000 0.00000 0.00000 2.53178 R5 2.65671 -0.00000 0.00000 0.00000 0.00000 2.65671 R6 1.83605 -0.00000 0.00000 0.00000 0.00000 1.83605 R7 2.55134 -0.00000 0.00000 -0.00000 -0.00000 2.55134 R8 2.73041 -0.00000 0.00000 0.00000 0.00000 2.73041 R9 2.53070 0.00000 0.00000 0.00000 0.00000 2.53070 R10 2.44683 0.00000 0.00000 0.00000 0.00000 2.44683 R11 2.59951 -0.00000 0.00000 -0.00000 -0.00000 2.59951 R12 2.49515 -0.00000 0.00000 -0.00000 -0.00000 2.49515 R13 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R14 2.55485 -0.00000 0.00000 -0.00000 -0.00000 2.55485 R15 2.19101 0.00000 0.00000 -0.00000 -0.00000 2.19101 R16 2.93591 0.00000 0.00000 -0.00000 -0.00000 2.93591 R17 2.91669 -0.00000 0.00000 0.00000 0.00000 2.91669 R18 2.88448 -0.00000 0.00000 -0.00000 -0.00000 2.88448 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83463 R21 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R22 2.05707 -0.00000 0.00000 0.00000 0.00000 2.05707 R23 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R24 2.62653 0.00000 0.00000 -0.00000 -0.00000 2.62653 R25 2.63083 -0.00000 0.00000 -0.00000 -0.00000 2.63083 R26 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R27 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R28 2.05691 0.00000 0.00000 0.00000 0.00000 2.05691 R29 2.60836 0.00000 0.00000 0.00000 0.00000 2.60836 R30 2.62311 -0.00000 0.00000 -0.00000 -0.00000 2.62311 R31 2.04023 -0.00000 0.00000 -0.00000 -0.00000 2.04023 R32 2.58611 -0.00000 0.00000 -0.00000 -0.00000 2.58611 R33 2.77134 -0.00000 0.00000 -0.00000 -0.00000 2.77134 R34 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R35 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 R36 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R37 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04012 R38 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 R39 2.03385 -0.00000 0.00000 0.00000 0.00000 2.03385 R40 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R41 2.64294 -0.00000 0.00000 -0.00000 -0.00000 2.64294 R42 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R43 2.61004 -0.00000 0.00000 0.00000 0.00000 2.61004 R44 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R45 2.61170 0.00000 0.00000 0.00000 0.00000 2.61170 R46 2.04026 -0.00000 0.00000 0.00000 0.00000 2.04026 R47 2.64348 0.00000 0.00000 0.00000 0.00000 2.64348 R48 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R49 2.64119 0.00000 0.00000 0.00000 0.00000 2.64119 R50 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R51 2.69648 0.00000 0.00000 0.00000 0.00000 2.69648 A1 1.55986 -0.00000 0.00000 0.00000 0.00000 1.55986 A2 1.86519 -0.00000 0.00000 -0.00000 -0.00000 1.86519 A3 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A4 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 A5 2.26874 0.00000 0.00000 -0.00000 -0.00000 2.26874 A6 1.95399 0.00000 0.00000 0.00000 0.00000 1.95399 A7 1.79012 0.00000 0.00000 0.00000 0.00000 1.79012 A8 1.79141 -0.00000 0.00000 0.00000 0.00000 1.79141 A9 1.87191 -0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.89713 -0.00000 0.00000 -0.00000 -0.00000 1.89713 A11 1.92970 0.00000 0.00000 -0.00000 -0.00000 1.92970 A12 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A13 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A14 1.93115 -0.00000 0.00000 0.00000 0.00000 1.93115 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.94778 0.00000 0.00000 -0.00000 -0.00000 1.94778 A17 1.85406 0.00000 0.00000 -0.00000 -0.00000 1.85406 A18 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A19 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A20 1.88445 -0.00000 0.00000 -0.00000 -0.00000 1.88445 A21 1.92872 -0.00000 0.00000 0.00000 0.00000 1.92872 A22 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A23 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A24 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A25 1.95404 0.00000 0.00000 0.00000 0.00000 1.95404 A26 1.90719 -0.00000 0.00000 0.00000 0.00000 1.90719 A27 2.13875 -0.00000 0.00000 -0.00000 -0.00000 2.13875 A28 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A29 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A30 1.91595 0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.93008 -0.00000 0.00000 0.00000 0.00000 1.93008 A32 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A33 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A34 1.89818 0.00000 0.00000 0.00000 0.00000 1.89818 A35 1.89523 0.00000 0.00000 -0.00000 -0.00000 1.89523 A36 1.98672 -0.00000 0.00000 -0.00000 -0.00000 1.98672 A37 2.11757 -0.00000 0.00000 0.00000 0.00000 2.11757 A38 2.17888 0.00000 0.00000 -0.00000 -0.00000 2.17888 A39 2.07524 0.00000 0.00000 -0.00000 -0.00000 2.07524 A40 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A41 2.15987 -0.00000 0.00000 0.00000 0.00000 2.15987 A42 2.12918 0.00000 0.00000 -0.00000 -0.00000 2.12918 A43 2.05910 -0.00000 0.00000 -0.00000 -0.00000 2.05910 A44 2.09488 -0.00000 0.00000 0.00000 0.00000 2.09488 A45 1.99991 -0.00000 0.00000 0.00000 0.00000 1.99991 A46 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A47 2.20853 0.00000 0.00000 0.00000 0.00000 2.20853 A48 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 A49 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11373 A50 2.12532 0.00000 0.00000 0.00000 0.00000 2.12532 A51 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 A52 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A53 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A54 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A55 2.14117 0.00000 0.00000 0.00000 0.00000 2.14117 A56 2.21566 0.00000 0.00000 -0.00000 -0.00000 2.21566 A57 1.92428 0.00000 0.00000 -0.00000 -0.00000 1.92428 A58 2.10783 -0.00000 0.00000 0.00000 0.00000 2.10783 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A61 2.08348 0.00000 0.00000 -0.00000 -0.00000 2.08348 A62 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A63 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A64 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A65 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A66 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A67 2.12306 -0.00000 0.00000 0.00000 0.00000 2.12306 A68 2.15595 -0.00000 0.00000 -0.00000 -0.00000 2.15595 A69 2.10849 0.00000 0.00000 -0.00000 -0.00000 2.10849 A70 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A73 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A74 2.10158 -0.00000 0.00000 0.00000 0.00000 2.10158 A75 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A76 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A77 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A78 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A79 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A80 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A81 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A82 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A83 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 D1 0.00558 -0.00000 0.00000 -0.00000 -0.00000 0.00558 D2 -3.12976 -0.00000 0.00000 -0.00000 -0.00000 -3.12976 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D5 -2.88474 -0.00000 0.00000 -0.00000 -0.00000 -2.88474 D6 -0.80783 0.00000 0.00000 -0.00000 -0.00000 -0.80783 D7 1.31515 0.00000 0.00000 -0.00000 -0.00000 1.31515 D8 3.02634 0.00000 0.00000 0.00000 0.00000 3.02634 D9 0.01482 0.00000 0.00000 0.00000 0.00000 0.01482 D10 -1.01275 0.00000 0.00000 0.00000 0.00000 -1.01275 D11 1.06231 0.00000 0.00000 0.00000 0.00000 1.06231 D12 3.13015 0.00000 0.00000 0.00000 0.00000 3.13015 D13 1.96865 0.00000 0.00000 0.00000 0.00000 1.96866 D14 -2.23947 -0.00000 0.00000 0.00000 0.00000 -2.23947 D15 -0.17163 0.00000 0.00000 0.00000 0.00000 -0.17163 D16 -0.02124 -0.00000 0.00000 -0.00000 -0.00000 -0.02124 D17 3.12625 0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -3.01556 -0.00000 0.00000 -0.00000 -0.00000 -3.01556 D19 0.13193 0.00000 0.00000 -0.00000 -0.00000 0.13193 D20 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D21 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D22 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D23 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13216 0.00000 0.00000 0.00000 0.00000 3.13216 D26 0.01731 0.00000 0.00000 -0.00000 -0.00000 0.01731 D27 -3.13049 -0.00000 0.00000 0.00000 0.00000 -3.13049 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D30 -0.92047 0.00000 0.00000 0.00000 0.00000 -0.92047 D31 1.23290 -0.00000 0.00000 0.00000 0.00000 1.23290 D32 -3.00053 0.00000 0.00000 0.00000 0.00000 -3.00053 D33 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D34 -0.82831 0.00000 0.00000 0.00000 0.00000 -0.82831 D35 1.22144 0.00000 0.00000 0.00000 0.00000 1.22144 D36 1.17438 0.00000 0.00000 0.00000 0.00000 1.17438 D37 -2.95544 -0.00000 0.00000 0.00000 0.00000 -2.95543 D38 -0.90568 0.00000 0.00000 0.00000 0.00000 -0.90568 D39 1.28834 -0.00000 0.00000 -0.00000 -0.00000 1.28834 D40 -0.79386 0.00000 0.00000 -0.00000 -0.00000 -0.79386 D41 -2.89777 -0.00000 0.00000 -0.00000 -0.00000 -2.89777 D42 -2.94925 -0.00000 0.00000 -0.00000 -0.00000 -2.94925 D43 1.25173 -0.00000 0.00000 -0.00000 -0.00000 1.25173 D44 -0.85218 -0.00000 0.00000 -0.00000 -0.00000 -0.85218 D45 -0.83375 -0.00000 0.00000 -0.00000 -0.00000 -0.83376 D46 -2.91596 0.00000 0.00000 -0.00000 -0.00000 -2.91596 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03834 0.00000 0.00000 0.00000 0.00000 -3.03833 D49 0.10363 0.00000 0.00000 0.00000 0.00000 0.10363 D50 1.18571 0.00000 0.00000 0.00000 0.00000 1.18571 D51 -1.95551 0.00000 0.00000 0.00000 0.00000 -1.95551 D52 -0.93555 -0.00000 0.00000 0.00000 0.00000 -0.93555 D53 2.20641 -0.00000 0.00000 0.00000 0.00000 2.20642 D54 1.12704 0.00000 0.00000 0.00000 0.00000 1.12704 D55 -0.97208 0.00000 0.00000 0.00000 0.00000 -0.97208 D56 -3.06676 0.00000 0.00000 0.00000 0.00000 -3.06676 D57 -1.04040 -0.00000 0.00000 0.00000 0.00000 -1.04040 D58 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D59 1.04899 -0.00000 0.00000 0.00000 0.00000 1.04899 D60 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D61 1.07176 0.00000 0.00000 0.00000 0.00000 1.07176 D62 -1.02292 0.00000 0.00000 0.00000 0.00000 -1.02292 D63 1.84715 0.00000 0.00000 0.00001 0.00001 1.84717 D64 -1.28747 0.00000 0.00000 0.00001 0.00001 -1.28745 D65 -2.27402 0.00000 0.00000 0.00001 0.00001 -2.27401 D66 0.87454 0.00000 0.00000 0.00001 0.00001 0.87455 D67 -0.18418 0.00000 0.00000 0.00001 0.00001 -0.18417 D68 2.96438 0.00000 0.00000 0.00001 0.00001 2.96439 D69 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00592 D70 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D71 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D72 -0.00276 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D73 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D74 0.00717 0.00000 0.00000 -0.00000 -0.00000 0.00717 D75 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D76 -3.13407 0.00000 0.00000 0.00000 0.00000 -3.13407 D77 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D78 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D80 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13601 D81 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D82 -3.14074 0.00000 0.00000 -0.00000 -0.00000 -3.14074 D83 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D84 -0.00590 -0.00000 0.00000 0.00000 0.00000 -0.00590 D85 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D86 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13840 D87 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.05886 0.00000 0.00000 0.00003 0.00003 -3.05883 D90 0.08254 0.00000 0.00000 0.00003 0.00003 0.08257 D91 0.08576 0.00000 0.00000 0.00003 0.00003 0.08580 D92 -3.05603 0.00000 0.00000 0.00003 0.00003 -3.05599 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D95 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00113 -0.00000 0.00000 -0.00000 -0.00000 -0.00113 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D102 0.00888 0.00000 0.00000 0.00000 0.00000 0.00889 D103 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D104 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D105 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D106 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D107 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D108 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D109 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D110 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D111 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D112 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D113 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D114 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D120 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D121 0.00074 -0.00000 0.00000 0.00000 0.00000 0.00074 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 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.097234D-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) 1.7438 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7108 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3524 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3398 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4059 -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) 1.4449 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3392 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2948 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3756 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3204 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3206 -DE/DX = 0.0 ! ! R14 R(8,25) 1.352 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5536 -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) 1.0905 -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) 1.3899 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3922 -DE/DX = 0.0 ! ! R26 R(14,35) 1.087 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0887 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0885 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3803 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3881 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0796 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3685 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4665 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3833 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0789 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3821 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0796 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0771 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0763 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3989 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3986 -DE/DX = 0.0 ! ! R42 R(25,44) 1.077 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3812 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0807 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3821 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0797 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3989 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0802 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3977 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4269 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3734 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8677 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.913 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5801 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.989 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9553 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5661 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6402 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2525 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6977 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5635 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0877 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5288 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6469 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0613 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5994 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2298 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1868 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.6575 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9708 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5078 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9769 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7792 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3018 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9585 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2738 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5415 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9349 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5237 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.7756 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5857 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1212 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9719 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7578 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5884 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8306 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.3277 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8407 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9024 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3445 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7514 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9932 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9777 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.028 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5863 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8741 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5395 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1199 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1081 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7718 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.44 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6149 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9451 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.371 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6802 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9478 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2533 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7699 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9767 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4539 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3744 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1716 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7333 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3831 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8836 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8298 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6425 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5269 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8077 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2842 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9072 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8127 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7757 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4116 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7845 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3379 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8773 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.774 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3717 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8543 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9373 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9847 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0779 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.993 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0189 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3197 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.322 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2865 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7413 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.2836 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.2854 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.3525 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.3966 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8492 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0262 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.8659 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.3445 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.7957 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.3121 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.8335 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.217 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.121 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.7789 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.559 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2555 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3715 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0264 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.82 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2325 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4598 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.992 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3639 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4653 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.849 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7388 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.6402 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.9177 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.8376 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.4586 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.9836 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2871 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.3339 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.8917 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.8164 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.485 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0302 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9798 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7189 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8264 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7707 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.072 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3828 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.0837 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.9374 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.9364 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.0425 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6029 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.4183 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5747 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.6958 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7122 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.6104 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) -179.8809 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.1027 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.3221 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.4073 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.609 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.8349 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.7657 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.2912 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.1082 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.5522 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.8472 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3389 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8624 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6813 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1579 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9686 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.411 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0513 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5691 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6796 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1499 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1493 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6802 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0543 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9511 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6671 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3383 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2136 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8172 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9538 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0155 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.2581 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.7307 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.9157 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.0955 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9917 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0326 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1634 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7957 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8942 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0646 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1005 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9407 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8547 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5092 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1564 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4797 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9052 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0108 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1057 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 180.0 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1083 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9193 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5327 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2783 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0077 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9511 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9003 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0584 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0077 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9033 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8196 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0914 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0423 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9532 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9988 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0878 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743667 -1.570510 2.601824 2 9 0 -3.556456 -0.945752 1.733660 3 9 0 -6.924676 -0.955655 -1.506385 4 8 0 -0.782366 0.315542 -1.214385 5 7 0 -2.183186 1.986169 0.810094 6 7 0 1.563175 -1.044158 0.236816 7 7 0 -1.974618 2.727568 -0.298791 8 7 0 -3.796970 3.457338 0.804335 9 7 0 8.658699 0.774883 -1.744829 10 6 0 -1.502785 -0.184664 -0.115630 11 6 0 -0.864157 -1.546703 0.272602 12 6 0 -1.375816 0.813211 1.054990 13 6 0 -2.968340 -0.395540 -0.486549 14 6 0 -0.773674 -2.474253 -0.935792 15 6 0 0.491473 -1.365346 0.888593 16 6 0 -3.929329 -0.768454 0.445789 17 6 0 -3.407584 -0.220041 -1.795905 18 6 0 2.655855 -0.935374 1.065367 19 6 0 -5.260858 -0.963152 0.138695 20 6 0 -4.734911 -0.405263 -2.157411 21 6 0 -3.278561 2.424597 1.443625 22 6 0 2.396177 -1.184064 2.385802 23 6 0 -5.638403 -0.773935 -1.178603 24 6 0 3.952384 -0.572936 0.483677 25 6 0 -2.967405 3.596912 -0.254040 26 6 0 5.120587 -0.540773 1.252541 27 6 0 4.028783 -0.250265 -0.875030 28 6 0 6.331270 -0.193782 0.685547 29 6 0 5.234906 0.097404 -1.453355 30 6 0 6.394916 0.127968 -0.674328 31 6 0 7.643805 0.485050 -1.264966 32 1 0 -1.519386 -1.987157 1.024914 33 1 0 -0.332468 1.112526 1.137379 34 1 0 -1.699287 0.378653 1.995718 35 1 0 -0.097710 -2.051134 -1.674381 36 1 0 -1.754212 -2.608780 -1.389371 37 1 0 -0.395093 -3.448623 -0.632394 38 1 0 -1.020619 1.253157 -1.304474 39 1 0 -2.679143 0.062815 -2.540886 40 1 0 -5.972219 -1.247818 0.898229 41 1 0 -5.068745 -0.268246 -3.174902 42 1 0 -3.646973 1.972249 2.349087 43 1 0 3.070682 -1.162174 3.224199 44 1 0 -3.088506 4.355632 -1.008787 45 1 0 5.089022 -0.794108 2.302672 46 1 0 3.126103 -0.275650 -1.466797 47 1 0 7.228945 -0.172675 1.286104 48 1 0 5.285605 0.346124 -2.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431150 0.000000 3 F 8.721176 4.673638 0.000000 4 O 4.522103 4.239976 6.279265 0.000000 5 N 4.942341 3.366750 6.041699 2.975199 0.000000 6 N 2.557715 5.334871 8.665460 3.075115 4.852500 7 N 5.854581 4.486239 6.287089 2.842120 1.350110 8 N 7.009109 4.506517 5.881877 4.799370 2.183729 9 N 9.329629 12.816804 15.680981 9.467105 11.204522 10 C 3.788360 2.866477 5.650268 1.405870 2.456100 11 C 2.830360 3.121587 6.343817 2.384487 3.809190 12 C 3.545001 2.882661 6.362340 2.397900 1.444871 13 C 4.969668 2.361766 4.123880 2.411196 2.823169 14 C 3.953961 4.148031 6.361332 2.803684 4.993016 15 C 1.743805 4.156431 7.804039 2.978349 4.288662 16 C 5.208520 1.352435 3.580241 3.719489 3.281720 17 C 6.196505 3.606473 3.604841 2.741675 3.627361 18 C 2.533882 6.248162 9.919722 4.310850 5.658348 19 C 6.518451 2.334353 2.339794 4.850027 4.315244 20 C 7.350030 4.101380 2.349859 4.126920 4.586538 21 C 5.786244 3.394201 5.781247 4.212377 1.339189 22 C 1.710787 5.992989 10.103444 5.031232 5.788247 23 C 7.460361 3.584035 1.339761 4.976880 4.848878 24 C 3.972098 7.621294 11.064233 5.107902 6.655884 25 C 6.973540 4.993368 6.160700 4.057592 2.083716 26 C 4.694502 8.699802 12.364147 6.454754 7.741208 27 C 4.962212 8.051386 10.994291 4.856177 6.813945 28 C 6.065377 9.971515 13.457530 7.380581 8.789975 29 C 6.276754 9.409213 12.205211 6.025966 7.982401 30 C 6.749415 10.294711 13.389477 7.200016 8.901700 31 C 8.172471 11.682670 14.641534 8.428027 10.155244 32 H 2.789561 2.395099 6.057114 3.295463 4.034117 33 H 3.240578 3.871196 7.397572 2.523566 2.072565 34 H 3.183492 2.296040 6.430380 3.339085 2.055231 35 H 4.384614 4.979912 6.916339 2.506293 5.178961 36 H 4.821519 3.970776 5.429568 3.086545 5.112262 37 H 3.909508 4.675125 7.043735 3.828528 5.900425 38 H 5.132735 4.527243 6.306941 0.971598 2.521957 39 H 6.389902 4.478686 4.486872 2.328356 3.895425 40 H 6.936101 2.573928 2.602825 5.817371 4.982290 41 H 8.297626 5.180735 2.588621 4.749471 5.411934 42 H 5.647365 2.983567 5.846419 4.863021 2.123997 43 H 2.443171 6.796138 11.060210 6.060581 6.583547 44 H 7.927246 5.987041 6.570660 4.656488 3.121263 45 H 4.424296 8.665509 12.604124 6.933557 7.927342 46 H 4.889411 7.439661 10.073833 3.960978 6.203919 47 H 6.763423 10.822330 14.447700 8.406659 9.668269 48 H 7.096961 9.889609 12.319894 6.203466 8.333810 6 7 8 9 10 6 N 0.000000 7 N 5.198920 0.000000 8 N 7.022585 2.251759 0.000000 9 N 7.588299 10.907403 12.993748 0.000000 10 C 3.203601 2.955887 4.401568 10.335897 0.000000 11 C 2.479067 4.452978 5.824480 10.007226 1.553615 12 C 3.571680 2.419928 3.593915 10.417867 1.543447 13 C 4.634500 3.282764 4.147008 11.753348 1.526402 14 C 2.980108 5.376521 6.881289 10.009049 2.538993 15 C 1.294806 4.923762 6.454156 8.844155 2.525774 16 C 5.503389 4.073998 4.243041 12.870087 2.558148 17 C 5.433192 3.603212 4.520618 12.107339 2.540244 18 C 1.375602 6.059650 7.810443 6.845167 4.387779 19 C 6.825219 4.961066 4.703911 14.153532 3.846275 20 C 6.768043 4.570373 4.956951 13.451831 3.829383 21 C 6.077093 2.197288 1.320604 12.465391 3.520355 22 C 2.309027 6.450717 7.899287 7.753629 4.738973 23 C 7.344329 5.143725 5.022608 14.391893 4.310510 24 C 2.447715 6.828978 8.740619 5.378871 5.501708 25 C 6.504354 1.320374 1.351967 12.056226 4.057658 26 C 3.733667 7.964334 9.783078 4.820105 6.772574 27 C 2.818810 6.726096 8.820941 4.821161 5.583837 28 C 4.864075 8.859514 10.766896 3.501709 7.874921 29 C 4.200172 7.760672 9.897531 3.502326 6.874995 30 C 5.054679 8.772004 10.823387 2.586346 7.923608 31 C 6.447316 9.923529 12.000326 1.159432 9.242813 32 H 3.318513 4.918136 5.905809 10.903841 2.133096 33 H 3.009279 2.714333 4.196646 9.447868 2.149971 34 H 3.970112 3.295145 3.911263 11.019826 2.194021 35 H 2.724925 5.315169 7.083207 9.201415 2.808496 36 H 4.012180 5.451106 6.766314 10.954645 2.749904 37 H 3.220527 6.383692 7.831300 10.052196 3.485320 38 H 3.785396 2.023709 4.124757 9.701126 1.926958 39 H 5.190210 3.553063 4.895184 11.388038 2.706831 40 H 7.567108 5.763451 5.184498 15.004694 4.704684 41 H 7.498281 5.178855 5.597474 13.841096 4.699171 42 H 6.380128 3.221573 2.148081 13.023954 3.914670 43 H 3.348277 7.279876 8.623241 7.724594 5.746875 44 H 7.235150 2.096529 2.143890 12.302859 4.891475 45 H 4.094128 8.310525 9.963969 5.620195 7.047803 46 H 2.436318 6.033316 8.186708 5.638310 4.822917 47 H 5.827644 9.779002 11.618086 3.482617 8.843535 48 H 4.826863 7.952533 10.154531 3.483841 7.215665 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.515765 2.524590 0.000000 14 C 1.526025 3.890143 3.056048 0.000000 15 C 1.500022 2.874120 3.847316 2.481663 0.000000 16 C 3.167167 3.064836 1.389899 3.844045 4.482839 17 C 3.536634 3.650109 1.392175 3.571939 4.870411 18 C 3.659602 4.394546 5.859303 4.258457 2.213747 19 C 4.437278 4.369052 2.443102 4.855179 5.814930 20 C 4.710689 4.804968 2.431594 4.632977 6.124948 21 C 4.792898 2.523497 3.431469 5.994566 5.374466 22 C 3.902165 4.470805 6.135977 4.769227 2.429484 23 C 5.049416 5.067309 2.784127 5.159034 6.496033 24 C 4.918520 5.535117 6.990653 5.288243 3.573483 25 C 5.581916 3.463482 3.999217 6.491247 6.155766 26 C 6.147303 6.638942 8.275039 6.577952 4.716045 27 C 5.190248 5.836579 7.009405 5.292769 4.106865 28 C 7.333150 7.781369 9.375354 7.636066 5.959616 29 C 6.548327 7.106745 8.274718 6.556243 5.488581 30 C 7.509683 7.990268 9.379760 7.630766 6.286760 31 C 8.881303 9.318983 10.677031 8.928593 7.695300 32 H 1.090549 2.804208 2.630063 2.153536 2.109214 33 H 2.846407 1.088556 3.443723 4.166256 2.623094 34 H 2.715431 1.085561 2.893358 4.193994 3.011094 35 H 2.152355 4.157823 3.520292 1.086954 2.717770 36 H 2.163876 4.222335 2.680975 1.088709 3.431960 37 H 2.157855 4.687464 3.995521 1.088472 2.727534 38 H 3.217277 2.426271 2.679706 3.753731 3.735308 39 H 3.714895 3.897703 2.124624 3.555820 4.884033 40 H 5.154905 5.039776 3.415740 5.647358 6.464768 41 H 5.585544 5.718327 3.413964 5.322379 6.973639 42 H 4.943569 2.859406 3.756034 6.230381 5.513557 43 H 4.933836 5.327190 7.129317 5.814305 3.485492 44 H 6.436401 4.443111 4.781298 7.211873 7.010413 45 H 6.334660 6.777486 8.535789 6.905196 4.843903 46 H 4.534673 5.273737 6.173937 4.508223 3.698186 47 H 8.271242 8.664139 10.352613 8.618352 6.853759 48 H 7.007783 7.566733 8.529110 6.864914 6.117109 16 17 18 19 20 16 C 0.000000 17 C 2.366044 0.000000 18 C 6.616373 6.742691 0.000000 19 C 1.380283 2.780200 7.970811 0.000000 20 C 2.749094 1.388089 8.080269 2.420736 0.000000 21 C 3.408043 4.183936 6.830064 4.136326 4.805885 22 C 6.629360 7.218009 1.368512 7.983011 8.491156 23 C 2.357883 2.380003 8.593962 1.383336 1.382129 24 C 7.884229 7.712987 1.466531 9.227952 9.081440 25 C 4.524542 4.140077 7.341901 5.119409 4.771196 26 C 9.088656 9.062317 2.503127 10.449567 10.429620 27 C 8.083603 7.493229 2.473752 9.371940 8.858378 28 C 10.279476 10.050053 3.768673 11.630494 11.427489 29 C 9.398919 8.655100 3.749947 10.668667 10.007279 30 C 10.423448 9.872591 4.258851 11.734931 11.240860 31 C 11.765857 11.086580 5.685745 13.061311 12.442738 32 H 2.761965 3.826880 4.305871 3.979017 4.792617 33 H 4.117499 4.453789 3.623418 5.440114 5.704457 34 H 2.948088 4.201562 4.643219 4.234827 5.203654 35 H 4.563079 3.784565 4.041443 5.579340 4.944273 36 H 3.389063 2.933425 5.317398 4.164089 3.785491 37 H 4.564714 4.566465 4.301987 5.517954 5.515591 38 H 3.951067 2.847705 4.891041 4.997438 4.156179 39 H 3.342784 1.079644 6.516414 3.859794 2.142973 40 H 2.146600 3.859020 8.635347 1.078871 3.402612 41 H 3.828561 2.159493 8.837103 3.391125 1.079587 42 H 3.348689 4.695146 7.058884 4.013357 5.210057 43 H 7.541534 8.249666 2.209994 8.886759 9.511147 44 H 5.392498 4.653832 8.080505 5.858779 5.166828 45 H 9.207569 9.450937 2.733346 10.575036 10.795981 46 H 7.326661 6.542207 2.658614 8.566876 7.892356 47 H 11.205721 11.074150 4.641507 12.567282 12.451737 48 H 9.739379 8.740295 4.614599 10.950945 10.054606 21 22 23 24 25 21 C 0.000000 22 C 6.790639 0.000000 23 C 4.761885 8.799299 0.000000 24 C 7.886271 2.532456 9.735850 0.000000 25 C 2.086434 7.654705 5.205128 8.112666 0.000000 26 C 8.909299 3.020019 11.032710 1.398887 9.209009 27 C 8.119626 3.764360 9.686118 1.398585 8.008311 28 C 9.988966 4.399600 12.127849 2.417355 10.085511 29 C 9.289104 4.943649 10.911626 2.417915 8.997935 30 C 10.165451 5.203435 12.077603 2.792527 9.993161 31 C 11.419123 6.606939 13.342022 4.219440 11.104208 32 H 4.767976 4.222393 4.826355 5.677431 5.908833 33 H 3.239565 3.778676 6.088962 4.650598 3.879576 34 H 2.642878 4.400804 5.188585 5.927324 4.126346 35 H 6.314423 4.843177 5.707566 4.821363 6.492529 36 H 5.973642 5.788564 4.300933 6.341783 6.424285 37 H 6.864325 4.693497 5.911397 5.330642 7.509961 38 H 3.744679 5.588620 5.044688 5.591320 3.222821 39 H 4.670509 7.182328 3.363508 7.316373 4.219313 40 H 4.586926 8.499823 2.156208 9.956157 5.816188 41 H 5.637993 9.353353 2.136689 9.739549 5.280769 42 H 1.077129 6.817867 4.894070 8.228483 3.142867 43 H 7.506547 1.076265 9.766451 2.938547 8.438337 44 H 3.127194 8.502542 5.730905 8.723094 1.077017 45 H 9.006357 2.722203 11.278180 2.156294 9.524907 46 H 7.535357 4.024988 8.783388 2.139035 7.321090 47 H 10.824894 5.058448 13.115066 3.397051 10.979408 48 H 9.656327 5.881784 11.060913 3.397835 9.150945 26 27 28 29 30 26 C 0.000000 27 C 2.408939 0.000000 28 C 1.381173 2.782092 0.000000 29 C 2.782483 1.382052 2.421095 0.000000 30 C 2.404985 2.404564 1.398869 1.397655 0.000000 31 C 3.709014 3.709598 2.447052 2.447152 1.426914 32 H 6.799491 6.116270 8.060035 7.490506 8.366442 33 H 5.699339 4.992745 6.805585 6.223988 7.036287 34 H 6.921585 6.437975 8.156842 7.749725 8.526905 35 H 6.170793 4.572749 7.095830 5.753422 6.921184 36 H 7.649785 6.266592 8.689794 7.495019 8.626086 37 H 6.513930 5.464343 7.587813 6.704116 7.674502 38 H 6.889914 5.285940 7.752682 6.363138 7.526838 39 H 8.694262 6.918770 9.574093 7.988498 9.264278 40 H 11.120962 10.205862 12.350388 11.529928 12.542399 41 H 11.113011 9.383749 12.036152 10.452878 11.739906 42 H 9.186283 8.616944 10.345259 9.841818 10.648095 43 H 2.911303 4.307344 4.244287 5.305649 5.283324 44 H 9.822301 8.478678 10.597175 9.359986 10.388470 45 H 1.080717 3.393768 2.125715 3.863135 3.379069 46 H 3.382759 1.079659 3.861656 2.141589 3.387633 47 H 2.140514 3.862326 1.080248 3.399084 2.151578 48 H 3.862841 2.141762 3.399239 1.080372 2.150343 31 32 33 34 35 31 C 0.000000 32 H 9.763167 0.000000 33 H 8.353796 3.321063 0.000000 34 H 9.896299 2.563568 1.772995 0.000000 35 H 8.156648 3.051466 4.239086 4.683859 0.000000 36 H 9.894947 2.504063 4.717409 4.515152 1.770931 37 H 8.972057 2.479232 4.892862 4.822441 1.768374 38 H 8.698493 4.021748 2.540861 3.480893 3.450642 39 H 10.410068 4.273448 4.487585 4.651952 3.447232 40 H 13.895264 4.515573 6.118433 4.701898 6.463242 41 H 12.877276 5.761168 6.552452 6.205404 5.490122 42 H 11.948003 4.685825 3.632258 2.541239 6.706203 43 H 6.616600 5.156178 4.594617 5.160999 5.901274 44 H 11.411815 6.843176 4.766499 5.174297 7.101727 45 H 4.570689 6.835722 5.863933 6.895703 6.655768 46 H 4.585742 5.542423 4.546480 5.975074 3.686245 47 H 2.666959 8.938337 7.671299 8.973341 8.122374 48 H 2.667270 8.012596 6.738397 8.308586 5.950995 36 37 38 39 40 36 H 0.000000 37 H 1.767924 0.000000 38 H 3.931912 4.790586 0.000000 39 H 3.052689 4.603197 2.386699 0.000000 40 H 4.987676 6.187947 5.968679 4.938585 0.000000 41 H 4.433097 6.198562 4.711740 2.494348 4.285583 42 H 6.208416 6.989263 4.556680 5.338021 4.228545 43 H 6.830615 5.666811 6.563645 8.233911 9.337641 44 H 7.101283 8.264535 3.740179 4.576372 6.584160 45 H 7.984614 6.762882 7.384477 9.194497 11.159273 46 H 5.409895 4.812775 4.422544 5.913468 9.450816 47 H 9.684518 8.516949 8.763527 10.624102 13.250552 48 H 7.715681 7.083178 6.482962 7.969873 11.868063 41 42 43 44 45 41 H 0.000000 42 H 6.128271 0.000000 43 H 10.392202 7.464402 0.000000 44 H 5.476646 4.155445 9.289777 0.000000 45 H 11.552514 9.163650 2.249085 10.215554 0.000000 46 H 8.370974 8.092501 4.774352 7.764014 4.281442 47 H 13.082160 11.136257 4.693237 11.498778 2.449257 48 H 10.394269 10.294788 6.323543 9.404042 4.943471 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474828 4.290303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898402 0.0621368 0.0603701 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30310 -24.91882 -24.90684 -19.32199 -14.58185 Alpha occ. eigenvalues -- -14.51940 -14.48950 -14.48544 -14.48119 -10.41210 Alpha occ. eigenvalues -- -10.40813 -10.39657 -10.38552 -10.38431 -10.36588 Alpha occ. eigenvalues -- -10.36544 -10.35913 -10.35747 -10.35601 -10.35005 Alpha occ. eigenvalues -- -10.34314 -10.33945 -10.33626 -10.33510 -10.33306 Alpha occ. eigenvalues -- -10.32997 -10.32889 -10.32887 -10.32406 -10.32297 Alpha occ. eigenvalues -- -10.29954 -8.09067 -6.02735 -6.02394 -6.02136 Alpha occ. eigenvalues -- -1.27705 -1.26898 -1.12791 -1.07247 -1.00805 Alpha occ. eigenvalues -- -0.94592 -0.94108 -0.90934 -0.90676 -0.88361 Alpha occ. eigenvalues -- -0.85425 -0.83550 -0.82524 -0.79905 -0.79219 Alpha occ. eigenvalues -- -0.79136 -0.77178 -0.75384 -0.69803 -0.68087 Alpha occ. eigenvalues -- -0.66389 -0.66272 -0.66160 -0.64962 -0.63033 Alpha occ. eigenvalues -- -0.62315 -0.61070 -0.59052 -0.58162 -0.57009 Alpha occ. eigenvalues -- -0.56459 -0.55936 -0.54373 -0.53886 -0.52075 Alpha occ. eigenvalues -- -0.51734 -0.50852 -0.49946 -0.49456 -0.49211 Alpha occ. eigenvalues -- -0.48489 -0.47851 -0.47124 -0.46812 -0.46163 Alpha occ. eigenvalues -- -0.45664 -0.45504 -0.45300 -0.45028 -0.44335 Alpha occ. eigenvalues -- -0.43350 -0.42233 -0.42052 -0.41217 -0.40990 Alpha occ. eigenvalues -- -0.39606 -0.39317 -0.38838 -0.38462 -0.38171 Alpha occ. eigenvalues -- -0.38018 -0.37849 -0.37521 -0.37052 -0.36558 Alpha occ. eigenvalues -- -0.35172 -0.34624 -0.32136 -0.31391 -0.31110 Alpha occ. eigenvalues -- -0.30838 -0.29898 -0.29426 -0.29006 -0.28591 Alpha occ. eigenvalues -- -0.27906 -0.26550 -0.24282 Alpha virt. eigenvalues -- -0.05815 -0.02367 -0.01058 -0.00713 0.00049 Alpha virt. eigenvalues -- 0.00607 0.01974 0.04388 0.04591 0.05291 Alpha virt. eigenvalues -- 0.08936 0.09419 0.10572 0.11457 0.11771 Alpha virt. eigenvalues -- 0.12908 0.13251 0.13764 0.14555 0.15244 Alpha virt. eigenvalues -- 0.15445 0.15767 0.16003 0.16424 0.17259 Alpha virt. eigenvalues -- 0.17918 0.17990 0.18274 0.19231 0.19269 Alpha virt. eigenvalues -- 0.19677 0.20388 0.21125 0.21695 0.21911 Alpha virt. eigenvalues -- 0.22543 0.22840 0.23192 0.24415 0.25349 Alpha virt. eigenvalues -- 0.25964 0.26323 0.26812 0.27840 0.28430 Alpha virt. eigenvalues -- 0.29906 0.30807 0.31136 0.31381 0.33162 Alpha virt. eigenvalues -- 0.33865 0.34268 0.35040 0.36187 0.37608 Alpha virt. eigenvalues -- 0.38549 0.38929 0.39604 0.41051 0.41367 Alpha virt. eigenvalues -- 0.44227 0.44563 0.44776 0.46091 0.48928 Alpha virt. eigenvalues -- 0.49536 0.50538 0.50768 0.51443 0.52399 Alpha virt. eigenvalues -- 0.52503 0.52635 0.53001 0.53717 0.54577 Alpha virt. eigenvalues -- 0.54693 0.55276 0.55487 0.55820 0.56840 Alpha virt. eigenvalues -- 0.57087 0.57869 0.58323 0.58905 0.58993 Alpha virt. eigenvalues -- 0.59063 0.59598 0.60096 0.60419 0.60977 Alpha virt. eigenvalues -- 0.61741 0.61807 0.62625 0.62874 0.63805 Alpha virt. eigenvalues -- 0.64225 0.65311 0.65917 0.66232 0.66662 Alpha virt. eigenvalues -- 0.66810 0.67009 0.67198 0.67603 0.68520 Alpha virt. eigenvalues -- 0.69353 0.70668 0.71773 0.72584 0.73334 Alpha virt. eigenvalues -- 0.73672 0.74242 0.75183 0.75746 0.76507 Alpha virt. eigenvalues -- 0.77400 0.77933 0.78884 0.79099 0.79436 Alpha virt. eigenvalues -- 0.79722 0.80043 0.80618 0.81407 0.81479 Alpha virt. eigenvalues -- 0.82681 0.82987 0.83362 0.83703 0.83954 Alpha virt. eigenvalues -- 0.84474 0.84807 0.85270 0.86280 0.86922 Alpha virt. eigenvalues -- 0.87473 0.87718 0.88557 0.88647 0.89055 Alpha virt. eigenvalues -- 0.89274 0.90312 0.90753 0.91032 0.91728 Alpha virt. eigenvalues -- 0.92706 0.94242 0.94372 0.95401 0.96136 Alpha virt. eigenvalues -- 0.96371 0.97209 0.98286 0.98433 0.99484 Alpha virt. eigenvalues -- 1.00422 1.00838 1.01379 1.02296 1.02947 Alpha virt. eigenvalues -- 1.04619 1.04943 1.05959 1.07668 1.09756 Alpha virt. eigenvalues -- 1.10520 1.12302 1.13006 1.14031 1.14980 Alpha virt. eigenvalues -- 1.15937 1.16516 1.17621 1.17763 1.18418 Alpha virt. eigenvalues -- 1.19522 1.20190 1.21759 1.22472 1.22931 Alpha virt. eigenvalues -- 1.23749 1.24096 1.25784 1.25936 1.27498 Alpha virt. eigenvalues -- 1.28371 1.29338 1.30858 1.31379 1.31943 Alpha virt. eigenvalues -- 1.32731 1.33346 1.34856 1.35611 1.36395 Alpha virt. eigenvalues -- 1.37004 1.37514 1.37598 1.38052 1.38619 Alpha virt. eigenvalues -- 1.38846 1.39261 1.39747 1.40440 1.41888 Alpha virt. eigenvalues -- 1.43718 1.43875 1.44174 1.45199 1.45880 Alpha virt. eigenvalues -- 1.46941 1.48273 1.49015 1.50038 1.50370 Alpha virt. eigenvalues -- 1.51971 1.52491 1.52879 1.54140 1.54909 Alpha virt. eigenvalues -- 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0.000000 -0.012083 -0.012284 -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 0.005978 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361164 -0.000000 0.004852 0.000708 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007242 0.000000 -0.035440 -0.041558 0.002988 0.003221 25 C 0.000000 0.403704 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002733 -0.000000 0.371521 0.004918 -0.028667 0.000518 27 C -0.000225 0.000000 0.004994 0.374607 0.000573 -0.028936 28 C 0.000109 -0.000000 -0.033097 0.000455 0.377877 0.004254 29 C 0.000003 -0.000000 0.000522 -0.035125 0.004187 0.378725 30 C 0.000000 0.000000 0.003733 0.003929 -0.040477 -0.041552 31 C 0.000000 0.000000 -0.000221 -0.000201 -0.006262 -0.006450 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 0.000276 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000001 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000119 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.490834 -0.000000 0.002357 -0.000011 -0.000001 0.000000 44 H -0.000000 0.523572 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002357 -0.000000 0.566809 -0.000139 -0.004906 0.000016 46 H -0.000011 -0.000000 -0.000139 0.548161 0.000015 -0.004850 47 H -0.000001 -0.000000 -0.004906 0.000015 0.548530 -0.000139 48 H 0.000000 0.000000 0.000016 -0.004850 -0.000139 0.549443 Mulliken charges: 1 1 S 0.289606 2 F -0.305467 3 F -0.302007 4 O -0.571525 5 N -0.287254 6 N -0.458289 7 N -0.319574 8 N -0.504891 9 N -0.513984 10 C 0.206887 11 C -0.120140 12 C -0.075271 13 C 0.011478 14 C -0.327084 15 C 0.041534 16 C 0.320636 17 C -0.129812 18 C 0.248488 19 C -0.199750 20 C -0.156135 21 C 0.290767 22 C -0.358787 23 C 0.351207 24 C 0.061327 25 C 0.226956 26 C -0.132009 27 C -0.124511 28 C -0.092790 29 C -0.085425 30 C 0.044829 31 C 0.255436 32 H 0.139870 33 H 0.177582 34 H 0.160311 35 H 0.144765 36 H 0.124579 37 H 0.127551 38 H 0.338325 39 H 0.140088 40 H 0.153857 41 H 0.140996 42 H 0.172767 43 H 0.177816 44 H 0.151424 45 H 0.131089 46 H 0.143238 47 H 0.145903 48 H 0.145391 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.289606 2 F -0.305467 3 F -0.302007 4 O -0.233200 5 N -0.287254 6 N -0.458289 7 N -0.319574 8 N -0.504891 9 N -0.513984 10 C 0.206887 11 C 0.019729 12 C 0.262622 13 C 0.011478 14 C 0.069811 15 C 0.041534 16 C 0.320636 17 C 0.010276 18 C 0.248488 19 C -0.045893 20 C -0.015138 21 C 0.463534 22 C -0.180971 23 C 0.351207 24 C 0.061327 25 C 0.378380 26 C -0.000920 27 C 0.018727 28 C 0.053113 29 C 0.059966 30 C 0.044829 31 C 0.255436 Electronic spatial extent (au): = 17268.4277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9042 Y= -3.0185 Z= 5.0609 Tot= 7.6665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.2207 YY= -188.2681 ZZ= -165.2450 XY= -1.9414 XZ= 26.8512 YZ= -5.4553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6427 YY= 13.3098 ZZ= 36.3329 XY= -1.9414 XZ= 26.8512 YZ= -5.4553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -593.4197 YYY= 19.2558 ZZZ= -37.9060 XYY= 10.1032 XXY= -122.4319 XXZ= 224.0318 XZZ= -27.9384 YZZ= 13.8486 YYZ= -36.8460 XYZ= 27.6869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25552.8303 YYYY= -2626.3995 ZZZZ= -1989.8560 XXXY= -296.6665 XXXZ= 1762.0595 YYYX= 471.6631 YYYZ= 11.0881 ZZZX= 94.6546 ZZZY= 101.9237 XXYY= -3782.4310 XXZZ= -3425.5112 YYZZ= -786.0460 XXYZ= 45.4725 YYXZ= 71.4439 ZZXY= 19.4498 N-N= 3.115885656874D+03 E-N=-1.043541236829D+04 KE= 1.783956161364D+03 FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jun 18 06:51:47 2023. Job cpu time: 2 days 6 hours 8 minutes 10.1 seconds. Elapsed time: 0 days 13 hours 33 minutes 6.3 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 29 Scr= 1